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/Seq1_4-b9098ddb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_4-b9098ddb/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((((..((((((((((((((((((...)))).)))))))).))))))))).)..._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1_4-b9098ddb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_4-b9098ddb/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((((..((((((((((((((((((...)))).)))))))).))))))))).)..._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1_4-b9098ddb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_4-b9098ddb/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((((..((((((((((((((((((...)))).)))))))).))))))))).)..._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1_4-b9098ddb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_4-b9098ddb/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((((..((((((((((((((((((...)))).)))))))).))))))))).)..._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1_4-b9098ddb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_4-b9098ddb/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((((..((((((((((((((((((...)))).)))))))).))))))))).)..._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1_4-b9098ddb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_4-b9098ddb/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((((..((((((((((((((((((...)))).)))))))).))))))))).)..._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1_4-b9098ddb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_4-b9098ddb/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((((..((((((((((((((((((...)))).)))))))).))))))))).)..._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1_4-b9098ddb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_4-b9098ddb/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((((..((((((((((((((((((...)))).)))))))).))))))))).)..._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1_4-b9098ddb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_4-b9098ddb/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((((..((((((((((((((((((...)))).)))))))).))))))))).)..._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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/Seq1_4-b9098ddb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq1_4-b9098ddb/inputs/seq.fa: 1 curr_seq: _UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UUGUGAUGAAUCUAAAACUGAAAUAGCUGGAAUUACCGUCACAUUGUGGGUGGUGAUUAUCGGUUUUCUAAAC 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 73 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: 370 n_atoms_counter: 370 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..................((((..((((((((((((((((((...)))).)))))))).))))))))).)..._ nucl1: 41, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 40, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 39, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 38, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 37, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 36, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 35, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 34, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 33, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 32, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 31, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 30, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 29, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 28, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 27, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 26, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 25, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 24, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 18, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 69 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 73.000000 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: 1277.852167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1277.852167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1568.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1277.852167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1277.852167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1568.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1277.852167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1277.852167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1568.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 1277.852167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1277.852167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1568.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 1277.852167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1277.852167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1568.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1277.852167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1277.852167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1568.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 1277.852167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1277.852167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1568.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 1277.852167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1277.852167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1568.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 1277.852167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1277.852167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1568.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1277.852167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1277.852167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.301017 (E_RNA) where: Base-Base interactions energy: -5.885 where: short stacking energy: -5.885 Base-Backbone interact. energy: -0.000 local terms energy: -284.416015 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.204 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -61.311 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 1568.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -622.795731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.795731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.177667 (E_RNA) where: Base-Base interactions energy: -403.097 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.275 local terms energy: -226.806113 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -433.609584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.609584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.302113 (E_RNA) where: Base-Base interactions energy: -268.787 where: short stacking energy: -117.807 Base-Backbone interact. energy: -2.110 local terms energy: -189.405272 where: bonds (distance) C4'-P energy: -55.070 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 26.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -421.088273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.088273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.905124 (E_RNA) where: Base-Base interactions energy: -251.454 where: short stacking energy: -122.486 Base-Backbone interact. energy: -2.486 local terms energy: -185.964800 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 18.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -530.312297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.312297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.583842 (E_RNA) where: Base-Base interactions energy: -338.873 where: short stacking energy: -141.662 Base-Backbone interact. energy: -0.746 local terms energy: -200.965488 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 10.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -476.636595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.636595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.723798 (E_RNA) where: Base-Base interactions energy: -290.047 where: short stacking energy: -147.200 Base-Backbone interact. energy: 0.914 local terms energy: -212.590465 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 25.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -387.353139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.353139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.263104 (E_RNA) where: Base-Base interactions energy: -259.697 where: short stacking energy: -114.857 Base-Backbone interact. energy: -2.335 local terms energy: -159.231575 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 33.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -439.767955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.767955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.177224 (E_RNA) where: Base-Base interactions energy: -285.856 where: short stacking energy: -126.597 Base-Backbone interact. energy: 0.618 local terms energy: -163.939079 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -295.854205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.854205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.883954 (E_RNA) where: Base-Base interactions energy: -177.784 where: short stacking energy: -83.795 Base-Backbone interact. energy: 1.681 local terms energy: -151.780964 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 32.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -336.778924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.778924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.997303 (E_RNA) where: Base-Base interactions energy: -206.386 where: short stacking energy: -88.455 Base-Backbone interact. energy: -1.153 local terms energy: -149.458439 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 20.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -405.711219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.711219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.900832 (E_RNA) where: Base-Base interactions energy: -267.510 where: short stacking energy: -111.537 Base-Backbone interact. energy: -1.714 local terms energy: -152.676699 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: 16.190 (S_DIST_RNA) chem. 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: -641.298767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.298767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.788859 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -187.318 Base-Backbone interact. energy: -1.136 local terms energy: -231.193585 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 7.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -504.522814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.522814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.567504 (E_RNA) where: Base-Base interactions energy: -324.193 where: short stacking energy: -139.311 Base-Backbone interact. energy: 1.119 local terms energy: -200.492974 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 19.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -520.562436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.562436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.287010 (E_RNA) where: Base-Base interactions energy: -331.287 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.309 local terms energy: -203.691772 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 14.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -554.414493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.414493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.078908 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.346 local terms energy: -198.127009 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 21.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -529.693360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.693360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.577530 (E_RNA) where: Base-Base interactions energy: -342.212 where: short stacking energy: -152.718 Base-Backbone interact. energy: 0.268 local terms energy: -191.632972 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -561.665466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.665466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.280823 (E_RNA) where: Base-Base interactions energy: -365.060 where: short stacking energy: -165.964 Base-Backbone interact. energy: -1.106 local terms energy: -202.115273 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -424.551047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.551047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.124561 (E_RNA) where: Base-Base interactions energy: -292.770 where: short stacking energy: -125.590 Base-Backbone interact. energy: -3.069 local terms energy: -157.285993 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 28.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -439.858470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.858470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.935230 (E_RNA) where: Base-Base interactions energy: -290.259 where: short stacking energy: -119.800 Base-Backbone interact. energy: 1.175 local terms energy: -167.851354 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 17.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -287.738868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.738868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.644171 (E_RNA) where: Base-Base interactions energy: -163.747 where: short stacking energy: -63.333 Base-Backbone interact. energy: 2.329 local terms energy: -144.226600 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -13.710 Dist. restrs. and SS energy: 17.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -461.438952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.438952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.303428 (E_RNA) where: Base-Base interactions energy: -302.812 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.700 local terms energy: -166.791618 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -667.975779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.975779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.980851 (E_RNA) where: Base-Base interactions energy: -448.051 where: short stacking energy: -193.358 Base-Backbone interact. energy: -0.987 local terms energy: -225.943095 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. 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: -512.146410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.146410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.933994 (E_RNA) where: Base-Base interactions energy: -324.652 where: short stacking energy: -141.332 Base-Backbone interact. energy: -0.323 local terms energy: -202.958672 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 15.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -577.510702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.510702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.309246 (E_RNA) where: Base-Base interactions energy: -379.416 where: short stacking energy: -196.854 Base-Backbone interact. energy: 0.853 local terms energy: -217.745709 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 18.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -536.173440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.173440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.128069 (E_RNA) where: Base-Base interactions energy: -342.759 where: short stacking energy: -139.955 Base-Backbone interact. energy: 0.809 local terms energy: -201.177723 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -589.198965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.198965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.814529 (E_RNA) where: Base-Base interactions energy: -388.123 where: short stacking energy: -175.101 Base-Backbone interact. energy: -0.638 local terms energy: -206.053176 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -549.816543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.816543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.347122 (E_RNA) where: Base-Base interactions energy: -383.535 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.946 local terms energy: -167.866186 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -473.617358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.617358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.485758 (E_RNA) where: Base-Base interactions energy: -300.372 where: short stacking energy: -126.445 Base-Backbone interact. energy: -0.557 local terms energy: -181.556664 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -407.493636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.493636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.446309 (E_RNA) where: Base-Base interactions energy: -256.031 where: short stacking energy: -101.789 Base-Backbone interact. energy: -0.864 local terms energy: -169.550968 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 18.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -487.627296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.627296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.904139 (E_RNA) where: Base-Base interactions energy: -339.216 where: short stacking energy: -137.888 Base-Backbone interact. energy: -0.681 local terms energy: -159.007976 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 11.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -276.611963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.611963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.900566 (E_RNA) where: Base-Base interactions energy: -169.905 where: short stacking energy: -62.040 Base-Backbone interact. energy: -3.219 local terms energy: -125.777303 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: 4.845 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 22.289 (S_DIST_RNA) chem. 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: -699.633555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.633555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.164352 (E_RNA) where: Base-Base interactions energy: -484.745 where: short stacking energy: -195.874 Base-Backbone interact. energy: -1.998 local terms energy: -219.420951 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -53.987 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -620.755478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.755478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.095276 (E_RNA) where: Base-Base interactions energy: -398.601 where: short stacking energy: -185.181 Base-Backbone interact. energy: -0.586 local terms energy: -229.907615 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -59.692 Dist. restrs. and SS energy: 8.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -583.053193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.053193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.968116 (E_RNA) where: Base-Base interactions energy: -398.349 where: short stacking energy: -162.430 Base-Backbone interact. energy: -1.864 local terms energy: -198.755076 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 15.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -621.774781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.774781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.333576 (E_RNA) where: Base-Base interactions energy: -406.806 where: short stacking energy: -197.359 Base-Backbone interact. energy: -1.152 local terms energy: -220.375739 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -541.888853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.888853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.936474 (E_RNA) where: Base-Base interactions energy: -353.288 where: short stacking energy: -155.148 Base-Backbone interact. energy: -1.276 local terms energy: -201.371881 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 14.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -555.472222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.472222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.057862 (E_RNA) where: Base-Base interactions energy: -363.759 where: short stacking energy: -161.279 Base-Backbone interact. energy: -2.365 local terms energy: -197.933886 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 8.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -472.774122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.774122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.182659 (E_RNA) where: Base-Base interactions energy: -320.335 where: short stacking energy: -122.884 Base-Backbone interact. energy: -0.455 local terms energy: -163.392787 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 11.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -495.729031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.729031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.624015 (E_RNA) where: Base-Base interactions energy: -325.358 where: short stacking energy: -142.112 Base-Backbone interact. energy: -1.401 local terms energy: -178.864096 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 9.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -403.642121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.642121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.459713 (E_RNA) where: Base-Base interactions energy: -269.622 where: short stacking energy: -96.266 Base-Backbone interact. energy: -1.707 local terms energy: -148.130327 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 15.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -335.435642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.435642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.589473 (E_RNA) where: Base-Base interactions energy: -201.026 where: short stacking energy: -75.365 Base-Backbone interact. energy: 0.110 local terms energy: -143.674106 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -54.605 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -703.947040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.947040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.887995 (E_RNA) where: Base-Base interactions energy: -490.449 where: short stacking energy: -193.909 Base-Backbone interact. energy: -0.372 local terms energy: -222.067180 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -651.741955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.741955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.658874 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -194.715 Base-Backbone interact. energy: 0.394 local terms energy: -227.857201 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -591.516723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.516723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.049112 (E_RNA) where: Base-Base interactions energy: -402.121 where: short stacking energy: -154.027 Base-Backbone interact. energy: -2.632 local terms energy: -197.296076 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 10.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -604.179159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.179159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.466488 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -180.587 Base-Backbone interact. energy: -0.498 local terms energy: -224.017361 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 8.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -618.067947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.067947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.288864 (E_RNA) where: Base-Base interactions energy: -442.441 where: short stacking energy: -192.814 Base-Backbone interact. energy: -1.340 local terms energy: -184.507116 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 10.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -568.686220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.686220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.484164 (E_RNA) where: Base-Base interactions energy: -385.008 where: short stacking energy: -157.240 Base-Backbone interact. energy: -1.805 local terms energy: -191.671417 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 9.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -489.625096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.625096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.933043 (E_RNA) where: Base-Base interactions energy: -322.478 where: short stacking energy: -131.843 Base-Backbone interact. energy: 0.167 local terms energy: -177.621580 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 10.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -507.052832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.052832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.245433 (E_RNA) where: Base-Base interactions energy: -334.260 where: short stacking energy: -145.030 Base-Backbone interact. energy: 0.178 local terms energy: -177.164270 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -389.784435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.784435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.623579 (E_RNA) where: Base-Base interactions energy: -254.891 where: short stacking energy: -101.490 Base-Backbone interact. energy: 3.850 local terms energy: -156.582957 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 17.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -388.950923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.950923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.899923 (E_RNA) where: Base-Base interactions energy: -259.342 where: short stacking energy: -112.568 Base-Backbone interact. energy: -1.281 local terms energy: -146.277095 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -17.345 Dist. restrs. and SS energy: 17.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -739.734695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.734695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.723737 (E_RNA) where: Base-Base interactions energy: -520.235 where: short stacking energy: -196.960 Base-Backbone interact. energy: -0.454 local terms energy: -223.034893 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -623.846657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.846657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.764750 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -188.204 Base-Backbone interact. energy: -0.828 local terms energy: -203.590178 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -656.841255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.841255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.783170 (E_RNA) where: Base-Base interactions energy: -448.385 where: short stacking energy: -186.634 Base-Backbone interact. energy: 0.154 local terms energy: -214.552195 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -60.070 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -633.603816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.603816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.689200 (E_RNA) where: Base-Base interactions energy: -425.510 where: short stacking energy: -183.972 Base-Backbone interact. energy: -0.551 local terms energy: -208.628142 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -593.246261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.246261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.829449 (E_RNA) where: Base-Base interactions energy: -388.244 where: short stacking energy: -176.955 Base-Backbone interact. energy: 2.572 local terms energy: -215.157406 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -599.800689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.800689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.985523 (E_RNA) where: Base-Base interactions energy: -407.473 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.943 local terms energy: -193.569544 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -518.529091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.529091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.147011 (E_RNA) where: Base-Base interactions energy: -339.368 where: short stacking energy: -144.854 Base-Backbone interact. energy: -0.418 local terms energy: -183.360818 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -514.524110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.524110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.881764 (E_RNA) where: Base-Base interactions energy: -345.912 where: short stacking energy: -142.042 Base-Backbone interact. energy: -2.269 local terms energy: -176.701335 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 10.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -518.057927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.057927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.410280 (E_RNA) where: Base-Base interactions energy: -336.575 where: short stacking energy: -145.959 Base-Backbone interact. energy: 2.451 local terms energy: -193.286938 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -429.491186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.491186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.898991 (E_RNA) where: Base-Base interactions energy: -292.753 where: short stacking energy: -108.585 Base-Backbone interact. energy: 1.423 local terms energy: -148.569227 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 10.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -738.096361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.096361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.132191 (E_RNA) where: Base-Base interactions energy: -525.052 where: short stacking energy: -212.802 Base-Backbone interact. energy: 0.973 local terms energy: -219.053306 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -55.002 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -645.206248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.206248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.293002 (E_RNA) where: Base-Base interactions energy: -446.256 where: short stacking energy: -185.786 Base-Backbone interact. energy: -0.799 local terms energy: -208.237869 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 10.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -691.963942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.963942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.916084 (E_RNA) where: Base-Base interactions energy: -458.181 where: short stacking energy: -204.514 Base-Backbone interact. energy: -0.302 local terms energy: -241.433318 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -70.348 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -644.242262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.242262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.003108 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -183.927 Base-Backbone interact. energy: 0.086 local terms energy: -207.495525 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -625.053428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.053428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.991002 (E_RNA) where: Base-Base interactions energy: -426.833 where: short stacking energy: -182.980 Base-Backbone interact. energy: -1.075 local terms energy: -200.082659 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -591.873845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.873845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.133455 (E_RNA) where: Base-Base interactions energy: -396.345 where: short stacking energy: -176.825 Base-Backbone interact. energy: -1.348 local terms energy: -199.440380 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -550.148191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.148191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.255445 (E_RNA) where: Base-Base interactions energy: -359.576 where: short stacking energy: -143.970 Base-Backbone interact. energy: -0.805 local terms energy: -200.874148 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 11.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -529.794118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.794118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.356217 (E_RNA) where: Base-Base interactions energy: -368.718 where: short stacking energy: -139.872 Base-Backbone interact. energy: -0.021 local terms energy: -169.617088 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -480.151541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.151541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.576335 (E_RNA) where: Base-Base interactions energy: -324.132 where: short stacking energy: -134.901 Base-Backbone interact. energy: 0.602 local terms energy: -166.046866 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -427.209516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.209516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.483727 (E_RNA) where: Base-Base interactions energy: -284.754 where: short stacking energy: -113.821 Base-Backbone interact. energy: -1.221 local terms energy: -150.508972 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -711.672015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.672015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.572945 (E_RNA) where: Base-Base interactions energy: -487.966 where: short stacking energy: -193.017 Base-Backbone interact. energy: -0.616 local terms energy: -226.990449 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -55.329 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -721.302648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.302648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.827632 (E_RNA) where: Base-Base interactions energy: -486.405 where: short stacking energy: -213.040 Base-Backbone interact. energy: -2.108 local terms energy: -240.314671 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -60.953 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -627.161689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.161689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.415256 (E_RNA) where: Base-Base interactions energy: -433.323 where: short stacking energy: -179.911 Base-Backbone interact. energy: -1.109 local terms energy: -201.983628 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 9.254 (S_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: 9 Temperature: 1.050000 Total energy: -673.635126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.635126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.797864 (E_RNA) where: Base-Base interactions energy: -467.818 where: short stacking energy: -173.947 Base-Backbone interact. energy: -0.372 local terms energy: -207.607338 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -638.438575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.438575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.106225 (E_RNA) where: Base-Base interactions energy: -421.426 where: short stacking energy: -176.793 Base-Backbone interact. energy: -1.588 local terms energy: -219.092291 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -591.440490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.440490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.902841 (E_RNA) where: Base-Base interactions energy: -388.161 where: short stacking energy: -166.496 Base-Backbone interact. energy: -1.109 local terms energy: -210.633348 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 8.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -600.985140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.985140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.957819 (E_RNA) where: Base-Base interactions energy: -424.328 where: short stacking energy: -179.138 Base-Backbone interact. energy: -1.605 local terms energy: -176.024765 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -549.534866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.534866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.859534 (E_RNA) where: Base-Base interactions energy: -373.935 where: short stacking energy: -145.873 Base-Backbone interact. energy: 0.325 local terms energy: -181.249569 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -473.644909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.644909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.615913 (E_RNA) where: Base-Base interactions energy: -322.939 where: short stacking energy: -133.261 Base-Backbone interact. energy: 0.690 local terms energy: -160.367281 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 8.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -484.256950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.256950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.273203 (E_RNA) where: Base-Base interactions energy: -316.190 where: short stacking energy: -135.704 Base-Backbone interact. energy: -0.521 local terms energy: -173.561990 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -715.276321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.276321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.236874 (E_RNA) where: Base-Base interactions energy: -481.728 where: short stacking energy: -216.280 Base-Backbone interact. energy: 0.716 local terms energy: -241.224378 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -63.505 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -732.593950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.593950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.599388 (E_RNA) where: Base-Base interactions energy: -499.081 where: short stacking energy: -202.843 Base-Backbone interact. energy: -0.673 local terms energy: -235.844781 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -67.145 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -663.156550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.156550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.457942 (E_RNA) where: Base-Base interactions energy: -451.841 where: short stacking energy: -181.292 Base-Backbone interact. energy: 0.617 local terms energy: -214.234498 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -52.927 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -634.561736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.561736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.348293 (E_RNA) where: Base-Base interactions energy: -437.221 where: short stacking energy: -197.060 Base-Backbone interact. energy: -0.462 local terms energy: -203.665954 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -615.753634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.753634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.364365 (E_RNA) where: Base-Base interactions energy: -414.784 where: short stacking energy: -185.589 Base-Backbone interact. energy: -1.611 local terms energy: -201.969181 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -612.052475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.052475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.106566 (E_RNA) where: Base-Base interactions energy: -408.725 where: short stacking energy: -178.182 Base-Backbone interact. energy: -0.632 local terms energy: -208.749068 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -54.585 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -610.363407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.363407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.066264 (E_RNA) where: Base-Base interactions energy: -408.161 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.678 local terms energy: -203.226969 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -615.600862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.600862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.008115 (E_RNA) where: Base-Base interactions energy: -406.111 where: short stacking energy: -174.257 Base-Backbone interact. energy: -2.211 local terms energy: -208.686018 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -565.722134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.722134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.457223 (E_RNA) where: Base-Base interactions energy: -359.944 where: short stacking energy: -148.284 Base-Backbone interact. energy: -0.801 local terms energy: -209.712271 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -444.579283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.579283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.549769 (E_RNA) where: Base-Base interactions energy: -296.025 where: short stacking energy: -122.937 Base-Backbone interact. energy: 1.206 local terms energy: -160.730950 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 10.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -735.928934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.928934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.515258 (E_RNA) where: Base-Base interactions energy: -503.299 where: short stacking energy: -232.874 Base-Backbone interact. energy: -0.392 local terms energy: -237.823715 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -68.231 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -759.707414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.707414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.134799 (E_RNA) where: Base-Base interactions energy: -521.305 where: short stacking energy: -224.863 Base-Backbone interact. energy: -0.667 local terms energy: -239.162830 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -67.483 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -681.532150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.532150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.661771 (E_RNA) where: Base-Base interactions energy: -482.355 where: short stacking energy: -193.577 Base-Backbone interact. energy: 1.402 local terms energy: -202.708690 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -677.852068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.852068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.262335 (E_RNA) where: Base-Base interactions energy: -458.788 where: short stacking energy: -194.449 Base-Backbone interact. energy: -0.281 local terms energy: -221.194054 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -56.535 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -52.910 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -593.780980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.780980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.013269 (E_RNA) where: Base-Base interactions energy: -387.286 where: short stacking energy: -158.535 Base-Backbone interact. energy: -1.905 local terms energy: -210.822421 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -611.948207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.948207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.502315 (E_RNA) where: Base-Base interactions energy: -407.554 where: short stacking energy: -172.013 Base-Backbone interact. energy: -1.839 local terms energy: -207.109559 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -611.824974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.824974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.606320 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -191.296 Base-Backbone interact. energy: -0.296 local terms energy: -192.484296 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -607.888974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.888974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.413307 (E_RNA) where: Base-Base interactions energy: -417.481 where: short stacking energy: -170.404 Base-Backbone interact. energy: -1.019 local terms energy: -189.913592 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -565.728940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.728940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.422591 (E_RNA) where: Base-Base interactions energy: -386.842 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.297 local terms energy: -182.282933 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -459.452697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.452697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.012554 (E_RNA) where: Base-Base interactions energy: -331.732 where: short stacking energy: -140.101 Base-Backbone interact. energy: 1.999 local terms energy: -143.279946 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 13.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -778.392571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.392571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.815999 (E_RNA) where: Base-Base interactions energy: -525.209 where: short stacking energy: -229.598 Base-Backbone interact. energy: 0.376 local terms energy: -253.983343 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -70.981 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -733.340049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.340049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.587390 (E_RNA) where: Base-Base interactions energy: -501.235 where: short stacking energy: -215.051 Base-Backbone interact. energy: -0.826 local terms energy: -234.526614 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -61.355 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -686.146474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.146474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.432917 (E_RNA) where: Base-Base interactions energy: -473.828 where: short stacking energy: -203.294 Base-Backbone interact. energy: -0.953 local terms energy: -213.651588 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -53.345 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -667.373190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.373190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.650442 (E_RNA) where: Base-Base interactions energy: -463.858 where: short stacking energy: -204.095 Base-Backbone interact. energy: 0.056 local terms energy: -208.848472 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -55.661 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -644.009385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.009385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.840706 (E_RNA) where: Base-Base interactions energy: -420.817 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.328 local terms energy: -226.695246 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -620.382306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.382306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.392303 (E_RNA) where: Base-Base interactions energy: -428.143 where: short stacking energy: -178.286 Base-Backbone interact. energy: 0.266 local terms energy: -197.515554 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -644.276311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.276311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.398936 (E_RNA) where: Base-Base interactions energy: -440.740 where: short stacking energy: -193.889 Base-Backbone interact. energy: -0.849 local terms energy: -204.809643 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -58.580 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -621.860010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.860010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.560335 (E_RNA) where: Base-Base interactions energy: -423.123 where: short stacking energy: -185.478 Base-Backbone interact. energy: -0.305 local terms energy: -201.132483 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -591.919274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.919274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.402236 (E_RNA) where: Base-Base interactions energy: -397.706 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.185 local terms energy: -195.511379 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -491.978096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.978096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.875466 (E_RNA) where: Base-Base interactions energy: -329.375 where: short stacking energy: -149.480 Base-Backbone interact. energy: 1.904 local terms energy: -174.405049 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 9.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -765.664970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.664970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.940567 (E_RNA) where: Base-Base interactions energy: -521.165 where: short stacking energy: -221.417 Base-Backbone interact. energy: 0.068 local terms energy: -246.843056 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -70.293 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -730.931474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.931474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.319718 (E_RNA) where: Base-Base interactions energy: -500.879 where: short stacking energy: -195.994 Base-Backbone interact. energy: -1.680 local terms energy: -231.760665 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -62.177 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -674.029100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.029100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.203337 (E_RNA) where: Base-Base interactions energy: -449.202 where: short stacking energy: -201.021 Base-Backbone interact. energy: -2.315 local terms energy: -225.685981 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -58.782 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -683.999713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.999713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.805375 (E_RNA) where: Base-Base interactions energy: -473.599 where: short stacking energy: -192.299 Base-Backbone interact. energy: 0.574 local terms energy: -214.780301 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -59.566 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -639.417083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.417083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.958657 (E_RNA) where: Base-Base interactions energy: -442.146 where: short stacking energy: -173.315 Base-Backbone interact. energy: 0.318 local terms energy: -203.131225 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -667.825252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.825252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.817392 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -186.349 Base-Backbone interact. energy: -0.157 local terms energy: -231.163417 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -62.899 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -603.574048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.574048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.368363 (E_RNA) where: Base-Base interactions energy: -397.506 where: short stacking energy: -174.297 Base-Backbone interact. energy: -2.508 local terms energy: -207.354673 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -621.431378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.431378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.580534 (E_RNA) where: Base-Base interactions energy: -422.199 where: short stacking energy: -161.043 Base-Backbone interact. energy: -1.311 local terms energy: -199.070726 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -587.030433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.030433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.728572 (E_RNA) where: Base-Base interactions energy: -398.519 where: short stacking energy: -172.258 Base-Backbone interact. energy: 0.877 local terms energy: -194.087136 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -470.890742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.890742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.097651 (E_RNA) where: Base-Base interactions energy: -300.715 where: short stacking energy: -136.213 Base-Backbone interact. energy: -1.270 local terms energy: -179.112734 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 10.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -790.107888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.107888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.535412 (E_RNA) where: Base-Base interactions energy: -531.236 where: short stacking energy: -231.123 Base-Backbone interact. energy: -0.609 local terms energy: -259.690936 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -79.244 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -718.266789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.266789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.501298 (E_RNA) where: Base-Base interactions energy: -513.410 where: short stacking energy: -192.133 Base-Backbone interact. energy: 4.581 local terms energy: -212.671939 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -55.778 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -731.064963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.064963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.911646 (E_RNA) where: Base-Base interactions energy: -501.412 where: short stacking energy: -200.010 Base-Backbone interact. energy: -2.403 local terms energy: -231.096821 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -64.869 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -687.266991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.266991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.248111 (E_RNA) where: Base-Base interactions energy: -476.939 where: short stacking energy: -186.281 Base-Backbone interact. energy: -0.673 local terms energy: -212.635992 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -677.539194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.539194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.669130 (E_RNA) where: Base-Base interactions energy: -458.635 where: short stacking energy: -196.413 Base-Backbone interact. energy: -0.135 local terms energy: -219.899019 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -60.736 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -638.106500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.106500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.898687 (E_RNA) where: Base-Base interactions energy: -435.267 where: short stacking energy: -180.386 Base-Backbone interact. energy: -0.915 local terms energy: -207.717237 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -628.337253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.337253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.481915 (E_RNA) where: Base-Base interactions energy: -423.794 where: short stacking energy: -187.713 Base-Backbone interact. energy: -0.308 local terms energy: -206.379244 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -574.882264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.882264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.473834 (E_RNA) where: Base-Base interactions energy: -397.762 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.514 local terms energy: -181.197003 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -596.155011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.155011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.882343 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -173.618 Base-Backbone interact. energy: -1.593 local terms energy: -199.247784 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -513.097521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.097521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.381359 (E_RNA) where: Base-Base interactions energy: -360.970 where: short stacking energy: -141.072 Base-Backbone interact. energy: 3.465 local terms energy: -158.876353 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -787.799796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.799796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.430228 (E_RNA) where: Base-Base interactions energy: -529.617 where: short stacking energy: -236.304 Base-Backbone interact. energy: -0.248 local terms energy: -259.565700 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -78.292 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -738.984306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.984306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.678744 (E_RNA) where: Base-Base interactions energy: -496.147 where: short stacking energy: -199.524 Base-Backbone interact. energy: -0.695 local terms energy: -243.836115 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -61.004 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -719.149477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.149477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.972819 (E_RNA) where: Base-Base interactions energy: -483.632 where: short stacking energy: -186.317 Base-Backbone interact. energy: 1.023 local terms energy: -239.364036 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -57.823 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -736.389744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.389744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.762869 (E_RNA) where: Base-Base interactions energy: -508.224 where: short stacking energy: -203.884 Base-Backbone interact. energy: -0.804 local terms energy: -228.735324 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -64.063 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -656.464279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.464279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.201667 (E_RNA) where: Base-Base interactions energy: -452.283 where: short stacking energy: -205.111 Base-Backbone interact. energy: 0.177 local terms energy: -205.095383 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -56.629 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -654.514170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.514170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.050714 (E_RNA) where: Base-Base interactions energy: -444.363 where: short stacking energy: -194.298 Base-Backbone interact. energy: -0.553 local terms energy: -213.134547 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -56.497 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -644.881107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.881107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.973394 (E_RNA) where: Base-Base interactions energy: -429.422 where: short stacking energy: -186.638 Base-Backbone interact. energy: 0.372 local terms energy: -217.923498 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -55.623 Dist. restrs. and SS energy: 2.092 (S_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: 15 Temperature: 1.250000 Total energy: -619.010915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.010915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.112956 (E_RNA) where: Base-Base interactions energy: -407.002 where: short stacking energy: -177.080 Base-Backbone interact. energy: -0.964 local terms energy: -213.147306 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -54.441 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -550.444631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.444631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.399550 (E_RNA) where: Base-Base interactions energy: -374.449 where: short stacking energy: -147.922 Base-Backbone interact. energy: -2.776 local terms energy: -175.174191 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -523.736592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.736592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.900355 (E_RNA) where: Base-Base interactions energy: -358.163 where: short stacking energy: -152.023 Base-Backbone interact. energy: -2.720 local terms energy: -168.018064 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -778.349690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.349690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.404805 (E_RNA) where: Base-Base interactions energy: -539.127 where: short stacking energy: -211.275 Base-Backbone interact. energy: -0.911 local terms energy: -239.367109 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -755.439635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.439635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.699106 (E_RNA) where: Base-Base interactions energy: -518.034 where: short stacking energy: -211.804 Base-Backbone interact. energy: 1.104 local terms energy: -239.769394 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -66.013 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -742.329274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.329274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.170174 (E_RNA) where: Base-Base interactions energy: -506.512 where: short stacking energy: -208.937 Base-Backbone interact. energy: 2.092 local terms energy: -239.749923 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -61.232 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -692.401485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.401485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.981223 (E_RNA) where: Base-Base interactions energy: -463.612 where: short stacking energy: -193.537 Base-Backbone interact. energy: -1.285 local terms energy: -232.083779 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -65.803 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -706.473838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.473838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.908766 (E_RNA) where: Base-Base interactions energy: -483.377 where: short stacking energy: -197.110 Base-Backbone interact. energy: -1.487 local terms energy: -224.044576 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -666.700871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.700871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.763242 (E_RNA) where: Base-Base interactions energy: -454.739 where: short stacking energy: -203.461 Base-Backbone interact. energy: -1.504 local terms energy: -212.520093 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -63.209 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -630.990849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.990849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.322919 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -181.946 Base-Backbone interact. energy: -0.738 local terms energy: -215.187677 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -639.743858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.743858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.076076 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -180.963 Base-Backbone interact. energy: -0.976 local terms energy: -201.968530 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -563.423254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.423254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.062795 (E_RNA) where: Base-Base interactions energy: -375.696 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.955 local terms energy: -192.411744 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -56.199 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -514.914702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.914702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.578677 (E_RNA) where: Base-Base interactions energy: -358.088 where: short stacking energy: -151.674 Base-Backbone interact. energy: 0.471 local terms energy: -160.962037 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -790.330360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.330360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.967185 (E_RNA) where: Base-Base interactions energy: -540.861 where: short stacking energy: -233.328 Base-Backbone interact. energy: 0.186 local terms energy: -252.292601 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -74.860 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -767.437848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.437848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.395036 (E_RNA) where: Base-Base interactions energy: -520.721 where: short stacking energy: -213.244 Base-Backbone interact. energy: -0.722 local terms energy: -247.952964 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -65.776 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -771.606884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.606884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.909523 (E_RNA) where: Base-Base interactions energy: -535.884 where: short stacking energy: -216.029 Base-Backbone interact. energy: -0.260 local terms energy: -237.765000 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -62.002 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -734.964428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.964428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.776228 (E_RNA) where: Base-Base interactions energy: -488.632 where: short stacking energy: -215.311 Base-Backbone interact. energy: -0.970 local terms energy: -248.173889 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -69.211 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -666.746376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.746376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.721934 (E_RNA) where: Base-Base interactions energy: -451.190 where: short stacking energy: -200.522 Base-Backbone interact. energy: -0.926 local terms energy: -222.606413 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -668.042482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.042482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.890014 (E_RNA) where: Base-Base interactions energy: -456.652 where: short stacking energy: -204.285 Base-Backbone interact. energy: 1.967 local terms energy: -215.204859 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -648.628050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.628050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.266927 (E_RNA) where: Base-Base interactions energy: -424.420 where: short stacking energy: -180.029 Base-Backbone interact. energy: -0.215 local terms energy: -224.632100 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -55.306 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -562.736406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.736406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107378 (E_RNA) where: Base-Base interactions energy: -376.761 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.349 local terms energy: -194.997212 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: 9.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -629.661883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.661883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.641418 (E_RNA) where: Base-Base interactions energy: -418.601 where: short stacking energy: -184.607 Base-Backbone interact. energy: -0.577 local terms energy: -212.463308 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -58.403 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -491.430825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.430825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.103855 (E_RNA) where: Base-Base interactions energy: -343.625 where: short stacking energy: -126.163 Base-Backbone interact. energy: -2.049 local terms energy: -153.430143 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -783.989723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.989723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.382962 (E_RNA) where: Base-Base interactions energy: -529.561 where: short stacking energy: -226.712 Base-Backbone interact. energy: -0.567 local terms energy: -257.255124 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -72.907 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -754.169046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.169046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.933331 (E_RNA) where: Base-Base interactions energy: -521.509 where: short stacking energy: -211.322 Base-Backbone interact. energy: -0.726 local terms energy: -239.698486 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -63.190 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -779.912881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.912881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.279586 (E_RNA) where: Base-Base interactions energy: -542.002 where: short stacking energy: -216.679 Base-Backbone interact. energy: -0.597 local terms energy: -238.681204 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -707.941587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.941587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.060967 (E_RNA) where: Base-Base interactions energy: -467.855 where: short stacking energy: -197.327 Base-Backbone interact. energy: -0.646 local terms energy: -244.559843 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -64.952 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -671.237517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.237517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.838563 (E_RNA) where: Base-Base interactions energy: -445.360 where: short stacking energy: -186.109 Base-Backbone interact. energy: -0.051 local terms energy: -227.428338 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -58.156 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -633.156823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.156823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.267343 (E_RNA) where: Base-Base interactions energy: -431.889 where: short stacking energy: -179.235 Base-Backbone interact. energy: -0.818 local terms energy: -206.559533 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -654.860479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.860479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.767428 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -181.562 Base-Backbone interact. energy: 1.909 local terms energy: -232.031587 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -57.233 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -562.596866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.596866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.970106 (E_RNA) where: Base-Base interactions energy: -386.745 where: short stacking energy: -156.752 Base-Backbone interact. energy: -3.141 local terms energy: -179.083632 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -609.382055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.382055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.334226 (E_RNA) where: Base-Base interactions energy: -401.021 where: short stacking energy: -170.195 Base-Backbone interact. energy: 2.099 local terms energy: -211.411827 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -503.653683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.653683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.519753 (E_RNA) where: Base-Base interactions energy: -340.817 where: short stacking energy: -139.069 Base-Backbone interact. energy: -0.062 local terms energy: -172.640530 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -798.967956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.967956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.169364 (E_RNA) where: Base-Base interactions energy: -551.263 where: short stacking energy: -233.442 Base-Backbone interact. energy: -0.163 local terms energy: -248.743200 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -67.212 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -757.959634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.959634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.401887 (E_RNA) where: Base-Base interactions energy: -522.023 where: short stacking energy: -221.935 Base-Backbone interact. energy: -0.728 local terms energy: -235.650897 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -65.239 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -751.612876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.612876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.168786 (E_RNA) where: Base-Base interactions energy: -526.546 where: short stacking energy: -218.159 Base-Backbone interact. energy: -0.145 local terms energy: -227.477867 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -62.378 Dist. restrs. and SS energy: 2.556 (S_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: 19 Temperature: 1.050000 Total energy: -699.232357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.232357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.215860 (E_RNA) where: Base-Base interactions energy: -479.211 where: short stacking energy: -200.117 Base-Backbone interact. energy: -0.593 local terms energy: -222.412026 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -56.066 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -688.664459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.664459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.901388 (E_RNA) where: Base-Base interactions energy: -459.004 where: short stacking energy: -211.067 Base-Backbone interact. energy: -2.256 local terms energy: -229.641644 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -61.692 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -642.228275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.228275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.176136 (E_RNA) where: Base-Base interactions energy: -423.039 where: short stacking energy: -198.280 Base-Backbone interact. energy: -0.691 local terms energy: -221.446521 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -631.209919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.209919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.512746 (E_RNA) where: Base-Base interactions energy: -409.787 where: short stacking energy: -167.643 Base-Backbone interact. energy: 0.592 local terms energy: -229.317565 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -56.794 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -623.467930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.467930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.928306 (E_RNA) where: Base-Base interactions energy: -422.032 where: short stacking energy: -174.986 Base-Backbone interact. energy: 2.191 local terms energy: -205.087649 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -55.928 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -537.108057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.108057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.030131 (E_RNA) where: Base-Base interactions energy: -362.090 where: short stacking energy: -152.631 Base-Backbone interact. energy: -1.501 local terms energy: -178.439802 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -527.417272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.417272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.471902 (E_RNA) where: Base-Base interactions energy: -367.860 where: short stacking energy: -147.950 Base-Backbone interact. energy: -0.689 local terms energy: -162.923507 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -784.757205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.757205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.357769 (E_RNA) where: Base-Base interactions energy: -527.270 where: short stacking energy: -235.215 Base-Backbone interact. energy: -0.351 local terms energy: -260.736855 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -72.611 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -777.380364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.380364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.044836 (E_RNA) where: Base-Base interactions energy: -534.637 where: short stacking energy: -215.803 Base-Backbone interact. energy: -0.125 local terms energy: -243.282731 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -66.645 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -694.960797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.960797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.344052 (E_RNA) where: Base-Base interactions energy: -483.918 where: short stacking energy: -198.608 Base-Backbone interact. energy: 0.038 local terms energy: -212.464031 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -53.192 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -720.791461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.791461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.102016 (E_RNA) where: Base-Base interactions energy: -493.745 where: short stacking energy: -190.133 Base-Backbone interact. energy: 1.589 local terms energy: -230.946200 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -680.428997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.428997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.565105 (E_RNA) where: Base-Base interactions energy: -452.522 where: short stacking energy: -192.593 Base-Backbone interact. energy: -1.441 local terms energy: -227.602467 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -64.291 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -656.264930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.264930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.435881 (E_RNA) where: Base-Base interactions energy: -433.664 where: short stacking energy: -204.711 Base-Backbone interact. energy: -0.183 local terms energy: -225.588607 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -60.813 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -652.674686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.674686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.484388 (E_RNA) where: Base-Base interactions energy: -429.931 where: short stacking energy: -193.950 Base-Backbone interact. energy: -0.432 local terms energy: -224.121117 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -62.150 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -614.673895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.673895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.786396 (E_RNA) where: Base-Base interactions energy: -420.078 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.309 local terms energy: -196.398851 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -53.808 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -535.687087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.687087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.930436 (E_RNA) where: Base-Base interactions energy: -356.435 where: short stacking energy: -154.840 Base-Backbone interact. energy: -1.674 local terms energy: -181.821432 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -512.057143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.057143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.783193 (E_RNA) where: Base-Base interactions energy: -341.150 where: short stacking energy: -151.698 Base-Backbone interact. energy: 0.207 local terms energy: -180.840899 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -805.260226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.260226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.987734 (E_RNA) where: Base-Base interactions energy: -540.484 where: short stacking energy: -235.874 Base-Backbone interact. energy: -1.556 local terms energy: -263.946942 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -77.794 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -736.344230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.344230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.191833 (E_RNA) where: Base-Base interactions energy: -496.343 where: short stacking energy: -216.613 Base-Backbone interact. energy: -2.264 local terms energy: -238.584780 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -761.644664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.644664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.517371 (E_RNA) where: Base-Base interactions energy: -521.543 where: short stacking energy: -226.533 Base-Backbone interact. energy: -0.086 local terms energy: -241.888260 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -70.391 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -731.520384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.520384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.655628 (E_RNA) where: Base-Base interactions energy: -508.031 where: short stacking energy: -200.081 Base-Backbone interact. energy: -0.722 local terms energy: -224.901851 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -60.694 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -690.142218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.142218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.155565 (E_RNA) where: Base-Base interactions energy: -468.110 where: short stacking energy: -201.723 Base-Backbone interact. energy: -0.330 local terms energy: -222.716097 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -55.786 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -664.838641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.838641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.026577 (E_RNA) where: Base-Base interactions energy: -449.433 where: short stacking energy: -204.603 Base-Backbone interact. energy: 0.007 local terms energy: -218.600360 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -59.752 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -647.057700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.057700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.128119 (E_RNA) where: Base-Base interactions energy: -429.093 where: short stacking energy: -178.738 Base-Backbone interact. energy: -2.206 local terms energy: -216.829605 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -619.324561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.324561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.237742 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -182.196 Base-Backbone interact. energy: -0.209 local terms energy: -202.086232 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 9.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -575.239868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.239868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.867600 (E_RNA) where: Base-Base interactions energy: -392.242 where: short stacking energy: -165.222 Base-Backbone interact. energy: 0.136 local terms energy: -186.761535 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -486.343047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.343047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.144415 (E_RNA) where: Base-Base interactions energy: -324.859 where: short stacking energy: -126.519 Base-Backbone interact. energy: -1.492 local terms energy: -171.793130 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 11.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -795.366826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.366826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.998266 (E_RNA) where: Base-Base interactions energy: -543.031 where: short stacking energy: -220.059 Base-Backbone interact. energy: -0.933 local terms energy: -252.033868 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -72.194 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -752.790692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.790692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.554305 (E_RNA) where: Base-Base interactions energy: -522.624 where: short stacking energy: -210.447 Base-Backbone interact. energy: -1.890 local terms energy: -230.040015 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -57.790 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -785.725544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.725544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.732030 (E_RNA) where: Base-Base interactions energy: -530.660 where: short stacking energy: -220.986 Base-Backbone interact. energy: -0.249 local terms energy: -255.823496 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -68.321 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -726.067524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.067524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.955913 (E_RNA) where: Base-Base interactions energy: -505.719 where: short stacking energy: -199.294 Base-Backbone interact. energy: -0.782 local terms energy: -228.455121 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -62.513 Dist. restrs. and SS energy: 8.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -685.222098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.222098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.599995 (E_RNA) where: Base-Base interactions energy: -443.201 where: short stacking energy: -197.481 Base-Backbone interact. energy: -1.013 local terms energy: -243.386741 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -65.459 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -656.557199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.557199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.163969 (E_RNA) where: Base-Base interactions energy: -448.242 where: short stacking energy: -201.103 Base-Backbone interact. energy: -1.888 local terms energy: -208.034671 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -625.283385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.283385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.926665 (E_RNA) where: Base-Base interactions energy: -429.660 where: short stacking energy: -200.279 Base-Backbone interact. energy: 0.407 local terms energy: -198.673457 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -57.207 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -602.636584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.636584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.615673 (E_RNA) where: Base-Base interactions energy: -415.244 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.355 local terms energy: -191.016423 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -587.761793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.761793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.782095 (E_RNA) where: Base-Base interactions energy: -375.955 where: short stacking energy: -156.279 Base-Backbone interact. energy: -1.015 local terms energy: -213.812094 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -479.331880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.331880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.958259 (E_RNA) where: Base-Base interactions energy: -339.492 where: short stacking energy: -142.208 Base-Backbone interact. energy: 0.737 local terms energy: -151.202858 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 10.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -806.171209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.171209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.547186 (E_RNA) where: Base-Base interactions energy: -558.093 where: short stacking energy: -226.471 Base-Backbone interact. energy: -0.428 local terms energy: -249.025581 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -64.895 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -807.008429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.008429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.563439 (E_RNA) where: Base-Base interactions energy: -565.173 where: short stacking energy: -231.628 Base-Backbone interact. energy: -1.659 local terms energy: -241.731918 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -72.761 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -737.617912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.617912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.148462 (E_RNA) where: Base-Base interactions energy: -503.349 where: short stacking energy: -221.176 Base-Backbone interact. energy: -0.751 local terms energy: -236.048338 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -64.002 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -723.982034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.982034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.905288 (E_RNA) where: Base-Base interactions energy: -508.742 where: short stacking energy: -197.812 Base-Backbone interact. energy: -1.728 local terms energy: -216.434815 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -60.032 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -679.967400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.967400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.781452 (E_RNA) where: Base-Base interactions energy: -463.380 where: short stacking energy: -204.858 Base-Backbone interact. energy: -0.833 local terms energy: -217.568602 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -65.869 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -669.610167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.610167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.408708 (E_RNA) where: Base-Base interactions energy: -451.941 where: short stacking energy: -188.866 Base-Backbone interact. energy: -0.620 local terms energy: -217.848293 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -55.657 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -648.480882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.480882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.461048 (E_RNA) where: Base-Base interactions energy: -425.440 where: short stacking energy: -193.582 Base-Backbone interact. energy: 0.150 local terms energy: -224.171773 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -55.209 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -619.870686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.870686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.546761 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -185.421 Base-Backbone interact. energy: 2.141 local terms energy: -194.638895 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -566.495755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.495755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.586670 (E_RNA) where: Base-Base interactions energy: -390.137 where: short stacking energy: -156.615 Base-Backbone interact. energy: -2.224 local terms energy: -178.225971 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -522.656721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.656721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.281490 (E_RNA) where: Base-Base interactions energy: -350.051 where: short stacking energy: -131.877 Base-Backbone interact. energy: -1.384 local terms energy: -177.846322 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -824.592016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.592016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.694142 (E_RNA) where: Base-Base interactions energy: -566.915 where: short stacking energy: -252.309 Base-Backbone interact. energy: -0.982 local terms energy: -258.796862 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -75.087 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -767.510241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.510241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.141108 (E_RNA) where: Base-Base interactions energy: -523.424 where: short stacking energy: -208.813 Base-Backbone interact. energy: -2.091 local terms energy: -242.626944 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -41.493 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -747.915892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.915892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.031989 (E_RNA) where: Base-Base interactions energy: -523.405 where: short stacking energy: -223.773 Base-Backbone interact. energy: -0.043 local terms energy: -225.584361 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -68.162 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -707.295236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.295236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.829874 (E_RNA) where: Base-Base interactions energy: -494.016 where: short stacking energy: -198.143 Base-Backbone interact. energy: -1.283 local terms energy: -213.530746 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -56.341 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -677.113671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.113671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.046235 (E_RNA) where: Base-Base interactions energy: -451.776 where: short stacking energy: -193.678 Base-Backbone interact. energy: -1.139 local terms energy: -225.130667 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -62.815 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -659.559141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.559141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.475496 (E_RNA) where: Base-Base interactions energy: -440.686 where: short stacking energy: -199.783 Base-Backbone interact. energy: -0.824 local terms energy: -219.965698 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -61.648 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -636.681482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.681482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.987199 (E_RNA) where: Base-Base interactions energy: -426.646 where: short stacking energy: -180.028 Base-Backbone interact. energy: 1.336 local terms energy: -212.676680 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -625.932957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.932957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.477071 (E_RNA) where: Base-Base interactions energy: -421.155 where: short stacking energy: -178.741 Base-Backbone interact. energy: -0.741 local terms energy: -205.580630 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -530.696567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.696567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.391336 (E_RNA) where: Base-Base interactions energy: -354.601 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.314 local terms energy: -180.476566 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -586.810834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.810834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.458724 (E_RNA) where: Base-Base interactions energy: -383.521 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.251 local terms energy: -203.686905 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -815.096832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.096832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.504661 (E_RNA) where: Base-Base interactions energy: -560.646 where: short stacking energy: -239.841 Base-Backbone interact. energy: -0.987 local terms energy: -254.871942 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -72.241 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -765.789830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.789830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.174332 (E_RNA) where: Base-Base interactions energy: -532.451 where: short stacking energy: -204.209 Base-Backbone interact. energy: -1.218 local terms energy: -232.506024 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -751.674841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.674841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.640063 (E_RNA) where: Base-Base interactions energy: -518.995 where: short stacking energy: -216.672 Base-Backbone interact. energy: -1.008 local terms energy: -232.637237 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -69.837 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -723.682363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.682363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.941282 (E_RNA) where: Base-Base interactions energy: -490.267 where: short stacking energy: -200.063 Base-Backbone interact. energy: -0.369 local terms energy: -233.304728 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -65.602 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -678.158402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.158402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.058683 (E_RNA) where: Base-Base interactions energy: -457.515 where: short stacking energy: -209.067 Base-Backbone interact. energy: -0.811 local terms energy: -221.732118 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -61.792 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -660.873225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.873225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.314818 (E_RNA) where: Base-Base interactions energy: -450.557 where: short stacking energy: -189.502 Base-Backbone interact. energy: -0.837 local terms energy: -212.920088 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -57.632 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -648.022757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.022757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.107110 (E_RNA) where: Base-Base interactions energy: -413.905 where: short stacking energy: -189.329 Base-Backbone interact. energy: -0.084 local terms energy: -236.118643 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -63.712 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -638.069420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.069420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.102276 (E_RNA) where: Base-Base interactions energy: -414.173 where: short stacking energy: -181.540 Base-Backbone interact. energy: -1.006 local terms energy: -223.922655 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -51.024 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -54.841 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -532.878075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.878075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.450493 (E_RNA) where: Base-Base interactions energy: -363.562 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.612 local terms energy: -172.276479 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -617.481633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.481633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.179758 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -166.620 Base-Backbone interact. energy: -1.410 local terms energy: -197.229440 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -809.370030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.370030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.238582 (E_RNA) where: Base-Base interactions energy: -551.495 where: short stacking energy: -245.690 Base-Backbone interact. energy: -1.032 local terms energy: -258.710900 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -75.884 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -779.809144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.809144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.864599 (E_RNA) where: Base-Base interactions energy: -543.839 where: short stacking energy: -225.781 Base-Backbone interact. energy: -0.356 local terms energy: -236.669762 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -65.956 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -736.320490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.320490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.235260 (E_RNA) where: Base-Base interactions energy: -492.862 where: short stacking energy: -208.957 Base-Backbone interact. energy: -0.813 local terms energy: -243.560369 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -63.232 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -725.413324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.413324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.633954 (E_RNA) where: Base-Base interactions energy: -494.725 where: short stacking energy: -200.499 Base-Backbone interact. energy: -0.614 local terms energy: -232.294556 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -64.567 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -670.930398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.930398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.699384 (E_RNA) where: Base-Base interactions energy: -445.136 where: short stacking energy: -195.866 Base-Backbone interact. energy: -0.717 local terms energy: -226.846254 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -59.525 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -646.566191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.566191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.832339 (E_RNA) where: Base-Base interactions energy: -429.259 where: short stacking energy: -191.722 Base-Backbone interact. energy: -0.580 local terms energy: -219.993432 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -63.614 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -630.221911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.221911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.881347 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -174.817 Base-Backbone interact. energy: -0.971 local terms energy: -215.058209 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -619.996826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.996826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.223397 (E_RNA) where: Base-Base interactions energy: -422.521 where: short stacking energy: -181.294 Base-Backbone interact. energy: 0.802 local terms energy: -200.504888 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -598.582662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.582662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.354906 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -173.088 Base-Backbone interact. energy: -0.227 local terms energy: -187.832842 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -540.439487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.439487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.066452 (E_RNA) where: Base-Base interactions energy: -357.232 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.665 local terms energy: -187.169454 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -809.559728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.559728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.138417 (E_RNA) where: Base-Base interactions energy: -546.064 where: short stacking energy: -231.647 Base-Backbone interact. energy: -0.806 local terms energy: -264.268696 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -77.958 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -782.134966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.134966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.892558 (E_RNA) where: Base-Base interactions energy: -524.119 where: short stacking energy: -221.479 Base-Backbone interact. energy: -1.873 local terms energy: -256.901102 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -72.207 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -742.608437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.608437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.076600 (E_RNA) where: Base-Base interactions energy: -499.838 where: short stacking energy: -229.327 Base-Backbone interact. energy: 0.252 local terms energy: -243.490622 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -72.360 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -738.413227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.413227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.638990 (E_RNA) where: Base-Base interactions energy: -491.294 where: short stacking energy: -212.921 Base-Backbone interact. energy: -0.761 local terms energy: -248.584828 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -40.735 tors. eta vs tors. theta energy: -71.103 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -664.366946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.366946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.909385 (E_RNA) where: Base-Base interactions energy: -456.531 where: short stacking energy: -196.833 Base-Backbone interact. energy: -0.586 local terms energy: -208.792287 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -656.378987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.378987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.619804 (E_RNA) where: Base-Base interactions energy: -446.315 where: short stacking energy: -183.925 Base-Backbone interact. energy: -0.534 local terms energy: -210.770856 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -653.340617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.340617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.745831 (E_RNA) where: Base-Base interactions energy: -432.150 where: short stacking energy: -212.061 Base-Backbone interact. energy: -1.217 local terms energy: -222.379517 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -69.910 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -604.146377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.146377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.759352 (E_RNA) where: Base-Base interactions energy: -400.793 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.465 local terms energy: -207.501436 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -613.867176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.867176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.711769 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -174.866 Base-Backbone interact. energy: -0.938 local terms energy: -198.374277 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -570.885716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.885716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.184003 (E_RNA) where: Base-Base interactions energy: -402.154 where: short stacking energy: -167.585 Base-Backbone interact. energy: 0.754 local terms energy: -173.784877 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -812.313213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.313213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.835611 (E_RNA) where: Base-Base interactions energy: -566.318 where: short stacking energy: -243.212 Base-Backbone interact. energy: -0.705 local terms energy: -246.812813 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -69.898 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -764.925466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.925466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.568906 (E_RNA) where: Base-Base interactions energy: -518.521 where: short stacking energy: -223.566 Base-Backbone interact. energy: -0.935 local terms energy: -246.113631 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -64.236 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -747.691731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.691731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.562148 (E_RNA) where: Base-Base interactions energy: -495.565 where: short stacking energy: -214.742 Base-Backbone interact. energy: -0.157 local terms energy: -252.840231 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -74.330 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -756.834934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.834934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.832822 (E_RNA) where: Base-Base interactions energy: -518.518 where: short stacking energy: -216.853 Base-Backbone interact. energy: -0.330 local terms energy: -238.985564 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -69.711 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -675.887738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.887738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.878602 (E_RNA) where: Base-Base interactions energy: -452.710 where: short stacking energy: -183.625 Base-Backbone interact. energy: 0.506 local terms energy: -224.674055 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -57.235 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -664.460440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.460440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.283316 (E_RNA) where: Base-Base interactions energy: -448.355 where: short stacking energy: -204.940 Base-Backbone interact. energy: -1.181 local terms energy: -216.747460 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -54.390 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -650.566159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.566159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.653338 (E_RNA) where: Base-Base interactions energy: -438.420 where: short stacking energy: -190.662 Base-Backbone interact. energy: -0.108 local terms energy: -213.125100 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -616.909124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.909124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.911453 (E_RNA) where: Base-Base interactions energy: -412.682 where: short stacking energy: -177.990 Base-Backbone interact. energy: -1.464 local terms energy: -203.765564 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -54.128 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -609.257163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.257163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.226884 (E_RNA) where: Base-Base interactions energy: -407.606 where: short stacking energy: -175.058 Base-Backbone interact. energy: -0.871 local terms energy: -203.749725 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -558.806381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.806381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.043253 (E_RNA) where: Base-Base interactions energy: -380.435 where: short stacking energy: -157.107 Base-Backbone interact. energy: 0.035 local terms energy: -180.642833 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -819.778466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.778466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.671921 (E_RNA) where: Base-Base interactions energy: -560.201 where: short stacking energy: -240.132 Base-Backbone interact. energy: -0.524 local terms energy: -260.947101 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -78.263 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -781.156827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.156827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.149901 (E_RNA) where: Base-Base interactions energy: -527.963 where: short stacking energy: -234.376 Base-Backbone interact. energy: -0.227 local terms energy: -253.960113 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -76.124 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -745.003140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.003140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.347346 (E_RNA) where: Base-Base interactions energy: -507.105 where: short stacking energy: -215.960 Base-Backbone interact. energy: 1.002 local terms energy: -241.244587 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -71.323 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -742.902960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.902960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.422389 (E_RNA) where: Base-Base interactions energy: -519.179 where: short stacking energy: -214.647 Base-Backbone interact. energy: -0.624 local terms energy: -224.619653 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -67.838 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -666.607050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.607050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.917539 (E_RNA) where: Base-Base interactions energy: -439.773 where: short stacking energy: -195.476 Base-Backbone interact. energy: -0.112 local terms energy: -227.032867 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -61.490 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -668.843143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.843143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.713089 (E_RNA) where: Base-Base interactions energy: -451.313 where: short stacking energy: -202.799 Base-Backbone interact. energy: 0.836 local terms energy: -220.235998 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -63.515 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -631.456253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.456253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.862019 (E_RNA) where: Base-Base interactions energy: -442.430 where: short stacking energy: -186.922 Base-Backbone interact. energy: 1.023 local terms energy: -191.454839 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -618.375091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.375091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.606915 (E_RNA) where: Base-Base interactions energy: -417.929 where: short stacking energy: -175.431 Base-Backbone interact. energy: -1.004 local terms energy: -200.674043 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -53.699 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -622.095176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.095176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.266497 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -178.988 Base-Backbone interact. energy: -1.827 local terms energy: -194.653391 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -574.193953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.193953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.921837 (E_RNA) where: Base-Base interactions energy: -378.791 where: short stacking energy: -154.214 Base-Backbone interact. energy: -0.640 local terms energy: -197.491195 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -820.099339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.099339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.782456 (E_RNA) where: Base-Base interactions energy: -566.217 where: short stacking energy: -240.204 Base-Backbone interact. energy: -1.206 local terms energy: -254.359159 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -77.789 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -786.300673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.300673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.849363 (E_RNA) where: Base-Base interactions energy: -542.020 where: short stacking energy: -239.238 Base-Backbone interact. energy: -0.030 local terms energy: -245.799849 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -57.446 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -73.296 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -776.483425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.483425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.591255 (E_RNA) where: Base-Base interactions energy: -525.180 where: short stacking energy: -212.348 Base-Backbone interact. energy: -0.459 local terms energy: -252.953012 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -69.390 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -732.748771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.748771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.173085 (E_RNA) where: Base-Base interactions energy: -487.418 where: short stacking energy: -217.007 Base-Backbone interact. energy: -0.344 local terms energy: -247.411303 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -39.352 tors. eta vs tors. theta energy: -69.525 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -661.958311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.958311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.491812 (E_RNA) where: Base-Base interactions energy: -428.011 where: short stacking energy: -193.255 Base-Backbone interact. energy: 0.073 local terms energy: -235.553492 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -59.032 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -647.683555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.683555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.846691 (E_RNA) where: Base-Base interactions energy: -445.583 where: short stacking energy: -189.867 Base-Backbone interact. energy: -0.398 local terms energy: -202.865466 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -54.994 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -637.842685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.842685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.506293 (E_RNA) where: Base-Base interactions energy: -430.397 where: short stacking energy: -179.107 Base-Backbone interact. energy: -0.764 local terms energy: -207.345095 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -627.782785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.782785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.032715 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -178.698 Base-Backbone interact. energy: -1.321 local terms energy: -214.175552 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -617.950204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.950204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.376919 (E_RNA) where: Base-Base interactions energy: -422.571 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.175 local terms energy: -196.631096 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -601.150877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.708416 (E_RNA) where: Base-Base interactions energy: -414.103 where: short stacking energy: -183.537 Base-Backbone interact. energy: -0.624 local terms energy: -186.982042 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -53.074 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -819.066340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.066340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.461590 (E_RNA) where: Base-Base interactions energy: -558.131 where: short stacking energy: -246.609 Base-Backbone interact. energy: -0.038 local terms energy: -263.292486 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -75.630 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -785.985406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.985406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.312803 (E_RNA) where: Base-Base interactions energy: -518.937 where: short stacking energy: -218.243 Base-Backbone interact. energy: -1.846 local terms energy: -267.529599 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -77.815 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -769.383688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.383688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.560003 (E_RNA) where: Base-Base interactions energy: -535.199 where: short stacking energy: -219.190 Base-Backbone interact. energy: -0.103 local terms energy: -235.258089 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -71.904 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -745.030291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.030291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.460006 (E_RNA) where: Base-Base interactions energy: -512.017 where: short stacking energy: -227.394 Base-Backbone interact. energy: -1.270 local terms energy: -233.173294 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -67.571 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -668.598826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.598826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.098334 (E_RNA) where: Base-Base interactions energy: -437.161 where: short stacking energy: -189.494 Base-Backbone interact. energy: -0.429 local terms energy: -232.508454 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -675.287814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.287814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.149411 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -208.069 Base-Backbone interact. energy: -0.610 local terms energy: -234.099950 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -68.110 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -617.123913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.123913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.288926 (E_RNA) where: Base-Base interactions energy: -408.235 where: short stacking energy: -185.302 Base-Backbone interact. energy: -1.518 local terms energy: -209.535446 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -56.726 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -621.877457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.877457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.617165 (E_RNA) where: Base-Base interactions energy: -426.794 where: short stacking energy: -190.938 Base-Backbone interact. energy: -0.839 local terms energy: -195.983623 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -606.509314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.509314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.010949 (E_RNA) where: Base-Base interactions energy: -398.557 where: short stacking energy: -184.215 Base-Backbone interact. energy: -0.443 local terms energy: -211.010419 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -582.397006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.397006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.049643 (E_RNA) where: Base-Base interactions energy: -415.016 where: short stacking energy: -168.215 Base-Backbone interact. energy: 0.844 local terms energy: -169.878081 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -845.413757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.413757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.475072 (E_RNA) where: Base-Base interactions energy: -577.440 where: short stacking energy: -245.456 Base-Backbone interact. energy: -0.340 local terms energy: -268.694180 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -76.137 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -792.870322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.870322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.336893 (E_RNA) where: Base-Base interactions energy: -539.542 where: short stacking energy: -233.836 Base-Backbone interact. energy: -1.595 local terms energy: -252.199827 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -76.816 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -782.349457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.349457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.711619 (E_RNA) where: Base-Base interactions energy: -537.224 where: short stacking energy: -224.727 Base-Backbone interact. energy: -0.215 local terms energy: -246.272932 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -72.527 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -731.148904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.148904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.234050 (E_RNA) where: Base-Base interactions energy: -493.914 where: short stacking energy: -201.522 Base-Backbone interact. energy: 0.033 local terms energy: -239.352833 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -63.618 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -674.727313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.727313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.924804 (E_RNA) where: Base-Base interactions energy: -462.243 where: short stacking energy: -195.229 Base-Backbone interact. energy: -1.079 local terms energy: -214.602686 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -58.996 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -648.196868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.196868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.385359 (E_RNA) where: Base-Base interactions energy: -443.457 where: short stacking energy: -183.878 Base-Backbone interact. energy: 0.445 local terms energy: -206.373753 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -641.898978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.898978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.004010 (E_RNA) where: Base-Base interactions energy: -428.549 where: short stacking energy: -187.976 Base-Backbone interact. energy: -0.446 local terms energy: -216.009020 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -58.236 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -626.319888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.319888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.149872 (E_RNA) where: Base-Base interactions energy: -410.577 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.112 local terms energy: -218.461126 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -624.322593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.322593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.588007 (E_RNA) where: Base-Base interactions energy: -423.427 where: short stacking energy: -174.491 Base-Backbone interact. energy: -0.331 local terms energy: -204.830524 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -601.205565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.205565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.687113 (E_RNA) where: Base-Base interactions energy: -417.885 where: short stacking energy: -182.010 Base-Backbone interact. energy: -1.496 local terms energy: -184.305586 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -821.763772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.763772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.716343 (E_RNA) where: Base-Base interactions energy: -559.295 where: short stacking energy: -244.369 Base-Backbone interact. energy: 0.004 local terms energy: -263.425414 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -73.262 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -801.795350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.795350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.193873 (E_RNA) where: Base-Base interactions energy: -550.952 where: short stacking energy: -227.775 Base-Backbone interact. energy: -2.724 local terms energy: -248.517840 where: bonds (distance) C4'-P energy: -45.428 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -76.575 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -764.377138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.377138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.692884 (E_RNA) where: Base-Base interactions energy: -517.438 where: short stacking energy: -210.976 Base-Backbone interact. energy: 0.000 local terms energy: -248.254902 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -65.263 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -743.652611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.652611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.831792 (E_RNA) where: Base-Base interactions energy: -508.802 where: short stacking energy: -224.675 Base-Backbone interact. energy: -0.726 local terms energy: -235.303758 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -70.374 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -686.352140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.352140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.419374 (E_RNA) where: Base-Base interactions energy: -469.271 where: short stacking energy: -192.438 Base-Backbone interact. energy: -1.882 local terms energy: -216.266161 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -56.102 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -652.155102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.155102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.193441 (E_RNA) where: Base-Base interactions energy: -437.075 where: short stacking energy: -190.874 Base-Backbone interact. energy: -0.172 local terms energy: -216.946499 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -650.919501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.919501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.107756 (E_RNA) where: Base-Base interactions energy: -422.606 where: short stacking energy: -182.221 Base-Backbone interact. energy: -0.526 local terms energy: -229.975546 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -58.374 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -624.527531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.527531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.469465 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -189.159 Base-Backbone interact. energy: -0.332 local terms energy: -196.472814 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -600.787822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.787822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.804633 (E_RNA) where: Base-Base interactions energy: -400.246 where: short stacking energy: -184.034 Base-Backbone interact. energy: -1.267 local terms energy: -201.291935 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -61.741 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -580.579417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.579417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.468818 (E_RNA) where: Base-Base interactions energy: -405.225 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.601 local terms energy: -176.643297 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -819.241803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.241803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.103517 (E_RNA) where: Base-Base interactions energy: -563.697 where: short stacking energy: -236.036 Base-Backbone interact. energy: -0.096 local terms energy: -256.310355 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -77.539 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -812.021737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.021737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.289130 (E_RNA) where: Base-Base interactions energy: -561.100 where: short stacking energy: -234.631 Base-Backbone interact. energy: -0.389 local terms energy: -251.799469 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -79.233 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -753.368697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.368697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.291563 (E_RNA) where: Base-Base interactions energy: -519.094 where: short stacking energy: -218.345 Base-Backbone interact. energy: 0.001 local terms energy: -235.198687 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -64.674 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -733.343508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.343508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.887532 (E_RNA) where: Base-Base interactions energy: -505.944 where: short stacking energy: -207.137 Base-Backbone interact. energy: 0.609 local terms energy: -228.552016 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -58.569 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -660.103883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.103883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.212985 (E_RNA) where: Base-Base interactions energy: -448.257 where: short stacking energy: -208.027 Base-Backbone interact. energy: -0.554 local terms energy: -214.401913 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -57.864 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -706.166915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.166915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.566583 (E_RNA) where: Base-Base interactions energy: -499.001 where: short stacking energy: -196.454 Base-Backbone interact. energy: -1.210 local terms energy: -208.355087 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -61.402 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -638.858167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.858167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.069906 (E_RNA) where: Base-Base interactions energy: -426.697 where: short stacking energy: -189.609 Base-Backbone interact. energy: 0.695 local terms energy: -214.067836 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -610.440279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.440279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.767947 (E_RNA) where: Base-Base interactions energy: -410.567 where: short stacking energy: -174.178 Base-Backbone interact. energy: -1.739 local terms energy: -201.462021 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -53.611 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -604.492997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.492997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.156930 (E_RNA) where: Base-Base interactions energy: -385.107 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.962 local terms energy: -220.087666 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -581.941336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.941336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.133867 (E_RNA) where: Base-Base interactions energy: -392.645 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.662 local terms energy: -190.826748 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -822.073541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.073541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.315568 (E_RNA) where: Base-Base interactions energy: -550.881 where: short stacking energy: -233.525 Base-Backbone interact. energy: -1.140 local terms energy: -272.294689 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -74.504 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -813.279427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.279427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.676609 (E_RNA) where: Base-Base interactions energy: -559.184 where: short stacking energy: -241.506 Base-Backbone interact. energy: -0.654 local terms energy: -253.839220 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -77.070 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -740.222673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.222673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.185465 (E_RNA) where: Base-Base interactions energy: -508.435 where: short stacking energy: -213.380 Base-Backbone interact. energy: -1.669 local terms energy: -232.081318 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -63.412 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -702.622215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.622215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.648908 (E_RNA) where: Base-Base interactions energy: -482.756 where: short stacking energy: -205.380 Base-Backbone interact. energy: -1.615 local terms energy: -222.277950 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -58.662 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -675.219269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.219269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.756080 (E_RNA) where: Base-Base interactions energy: -449.000 where: short stacking energy: -199.549 Base-Backbone interact. energy: -0.688 local terms energy: -227.068416 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -61.251 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -722.192262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.192262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.805824 (E_RNA) where: Base-Base interactions energy: -499.378 where: short stacking energy: -197.059 Base-Backbone interact. energy: -1.107 local terms energy: -222.320827 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -62.184 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -623.463981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.463981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.493538 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -183.384 Base-Backbone interact. energy: -0.505 local terms energy: -204.981802 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -60.222 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -605.008160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.008160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.140245 (E_RNA) where: Base-Base interactions energy: -416.179 where: short stacking energy: -183.683 Base-Backbone interact. energy: -0.575 local terms energy: -190.385848 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -632.119916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.119916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.371702 (E_RNA) where: Base-Base interactions energy: -432.714 where: short stacking energy: -186.848 Base-Backbone interact. energy: -0.913 local terms energy: -201.744891 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -580.855020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.855020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.605200 (E_RNA) where: Base-Base interactions energy: -388.897 where: short stacking energy: -165.759 Base-Backbone interact. energy: 1.943 local terms energy: -194.651197 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -806.051585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.051585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.470293 (E_RNA) where: Base-Base interactions energy: -553.041 where: short stacking energy: -241.778 Base-Backbone interact. energy: -1.347 local terms energy: -254.081896 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -71.365 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -807.289969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.289969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.079459 (E_RNA) where: Base-Base interactions energy: -552.114 where: short stacking energy: -222.443 Base-Backbone interact. energy: -0.831 local terms energy: -256.134421 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -72.128 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -750.272361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.272361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.826135 (E_RNA) where: Base-Base interactions energy: -513.547 where: short stacking energy: -215.835 Base-Backbone interact. energy: -1.332 local terms energy: -237.947131 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -67.782 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -710.074772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.074772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.298312 (E_RNA) where: Base-Base interactions energy: -488.122 where: short stacking energy: -216.552 Base-Backbone interact. energy: -1.768 local terms energy: -225.408920 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -57.285 Dist. restrs. and SS energy: 5.224 (S_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: 36 Temperature: 1.100000 Total energy: -714.417108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.417108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.695028 (E_RNA) where: Base-Base interactions energy: -486.088 where: short stacking energy: -193.451 Base-Backbone interact. energy: -0.748 local terms energy: -228.858837 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -62.030 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -662.986621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.986621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.844865 (E_RNA) where: Base-Base interactions energy: -444.098 where: short stacking energy: -191.954 Base-Backbone interact. energy: -0.377 local terms energy: -221.370614 where: bonds (distance) C4'-P energy: -35.289 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -67.342 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -630.594882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.594882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.657052 (E_RNA) where: Base-Base interactions energy: -409.662 where: short stacking energy: -181.108 Base-Backbone interact. energy: 2.068 local terms energy: -224.063078 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -56.770 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -606.951803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.951803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.393053 (E_RNA) where: Base-Base interactions energy: -399.604 where: short stacking energy: -187.213 Base-Backbone interact. energy: -1.988 local terms energy: -208.801126 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -58.398 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -582.189443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.189443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.600457 (E_RNA) where: Base-Base interactions energy: -391.933 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.923 local terms energy: -190.744368 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -565.228139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.228139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.060444 (E_RNA) where: Base-Base interactions energy: -398.278 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.009 local terms energy: -170.773701 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -800.544812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.544812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.365308 (E_RNA) where: Base-Base interactions energy: -550.443 where: short stacking energy: -238.466 Base-Backbone interact. energy: -0.080 local terms energy: -250.843001 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -76.420 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -812.621238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.621238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.370375 (E_RNA) where: Base-Base interactions energy: -556.571 where: short stacking energy: -244.327 Base-Backbone interact. energy: -2.333 local terms energy: -256.467020 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -72.641 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -769.110573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.110573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.963774 (E_RNA) where: Base-Base interactions energy: -526.620 where: short stacking energy: -223.798 Base-Backbone interact. energy: -1.097 local terms energy: -244.246216 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -69.361 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -731.081328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.081328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.660859 (E_RNA) where: Base-Base interactions energy: -499.043 where: short stacking energy: -206.633 Base-Backbone interact. energy: -0.476 local terms energy: -233.142447 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -63.035 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -709.454598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.454598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.805464 (E_RNA) where: Base-Base interactions energy: -479.227 where: short stacking energy: -208.464 Base-Backbone interact. energy: -1.168 local terms energy: -231.411100 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -64.698 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -654.318293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.318293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.452393 (E_RNA) where: Base-Base interactions energy: -440.916 where: short stacking energy: -196.236 Base-Backbone interact. energy: 0.171 local terms energy: -216.707883 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -640.260918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.260918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.168826 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.056 local terms energy: -226.776605 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -55.571 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -618.126199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.126199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.176824 (E_RNA) where: Base-Base interactions energy: -426.099 where: short stacking energy: -184.062 Base-Backbone interact. energy: -0.446 local terms energy: -193.632187 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -55.971 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -588.210830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.210830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.436105 (E_RNA) where: Base-Base interactions energy: -389.385 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.365 local terms energy: -202.685784 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -566.768267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.768267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.671693 (E_RNA) where: Base-Base interactions energy: -387.066 where: short stacking energy: -146.208 Base-Backbone interact. energy: -0.516 local terms energy: -181.088958 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -818.176485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.176485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.307262 (E_RNA) where: Base-Base interactions energy: -563.941 where: short stacking energy: -235.459 Base-Backbone interact. energy: -0.307 local terms energy: -256.059062 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -75.302 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -816.828799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.828799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.095822 (E_RNA) where: Base-Base interactions energy: -556.792 where: short stacking energy: -242.648 Base-Backbone interact. energy: -0.183 local terms energy: -261.120868 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -79.516 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -741.057586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.057586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.808691 (E_RNA) where: Base-Base interactions energy: -515.712 where: short stacking energy: -216.737 Base-Backbone interact. energy: 0.031 local terms energy: -227.127718 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -65.249 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -766.684263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.684263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.891926 (E_RNA) where: Base-Base interactions energy: -522.476 where: short stacking energy: -209.045 Base-Backbone interact. energy: -2.850 local terms energy: -242.566379 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -55.843 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -69.960 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -663.112400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.112400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.842083 (E_RNA) where: Base-Base interactions energy: -436.859 where: short stacking energy: -189.779 Base-Backbone interact. energy: 0.972 local terms energy: -228.955893 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -59.841 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -671.786305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.786305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.106595 (E_RNA) where: Base-Base interactions energy: -468.367 where: short stacking energy: -183.459 Base-Backbone interact. energy: -0.545 local terms energy: -204.194465 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -56.650 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -657.038859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.038859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.836743 (E_RNA) where: Base-Base interactions energy: -453.114 where: short stacking energy: -199.922 Base-Backbone interact. energy: -0.616 local terms energy: -204.106930 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -626.231987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.231987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.120266 (E_RNA) where: Base-Base interactions energy: -419.986 where: short stacking energy: -184.454 Base-Backbone interact. energy: -0.952 local terms energy: -206.181992 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -54.081 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -606.474969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.474969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.189632 (E_RNA) where: Base-Base interactions energy: -410.541 where: short stacking energy: -169.831 Base-Backbone interact. energy: 2.434 local terms energy: -199.082445 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -53.973 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -586.935698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.935698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.441506 (E_RNA) where: Base-Base interactions energy: -388.171 where: short stacking energy: -167.830 Base-Backbone interact. energy: 0.738 local terms energy: -202.009154 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -825.480418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.480418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.857662 (E_RNA) where: Base-Base interactions energy: -566.092 where: short stacking energy: -242.231 Base-Backbone interact. energy: -0.104 local terms energy: -260.661443 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -72.945 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -818.511826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.511826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.813239 (E_RNA) where: Base-Base interactions energy: -558.279 where: short stacking energy: -233.778 Base-Backbone interact. energy: -0.087 local terms energy: -262.446908 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -76.740 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -754.159076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.159076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.901901 (E_RNA) where: Base-Base interactions energy: -505.956 where: short stacking energy: -227.904 Base-Backbone interact. energy: -1.048 local terms energy: -248.898148 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -65.672 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -757.472805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.472805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.110920 (E_RNA) where: Base-Base interactions energy: -505.413 where: short stacking energy: -213.057 Base-Backbone interact. energy: -0.870 local terms energy: -252.827889 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -72.516 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -665.698442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.698442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.259094 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -189.567 Base-Backbone interact. energy: 0.546 local terms energy: -228.121095 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -59.292 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -656.744387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.744387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.706637 (E_RNA) where: Base-Base interactions energy: -439.989 where: short stacking energy: -179.117 Base-Backbone interact. energy: -0.316 local terms energy: -217.402116 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -652.348906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.348906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.560424 (E_RNA) where: Base-Base interactions energy: -460.684 where: short stacking energy: -189.120 Base-Backbone interact. energy: -0.494 local terms energy: -192.382466 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -631.782003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.782003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.954386 (E_RNA) where: Base-Base interactions energy: -416.809 where: short stacking energy: -173.619 Base-Backbone interact. energy: -0.869 local terms energy: -215.276305 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -610.364583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.364583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.136876 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -175.308 Base-Backbone interact. energy: 2.441 local terms energy: -201.254767 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -572.753627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.753627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.495468 (E_RNA) where: Base-Base interactions energy: -376.290 where: short stacking energy: -163.904 Base-Backbone interact. energy: 1.686 local terms energy: -201.892143 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -818.615142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.615142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.338139 (E_RNA) where: Base-Base interactions energy: -558.121 where: short stacking energy: -249.307 Base-Backbone interact. energy: -0.990 local terms energy: -261.227742 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -81.060 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -812.491321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.491321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.010977 (E_RNA) where: Base-Base interactions energy: -562.075 where: short stacking energy: -242.985 Base-Backbone interact. energy: -1.547 local terms energy: -250.388206 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -78.183 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -774.526535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.526535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.597970 (E_RNA) where: Base-Base interactions energy: -552.361 where: short stacking energy: -223.255 Base-Backbone interact. energy: -0.152 local terms energy: -223.085003 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -708.092033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.092033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.837143 (E_RNA) where: Base-Base interactions energy: -465.228 where: short stacking energy: -200.401 Base-Backbone interact. energy: -0.381 local terms energy: -245.228551 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -65.930 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -676.725898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.725898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.596689 (E_RNA) where: Base-Base interactions energy: -460.237 where: short stacking energy: -203.785 Base-Backbone interact. energy: 0.154 local terms energy: -218.514241 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -60.767 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -640.192219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.192219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.697913 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -188.008 Base-Backbone interact. energy: -0.194 local terms energy: -213.636360 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -55.959 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -639.308667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.308667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.511512 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -192.380 Base-Backbone interact. energy: -1.926 local terms energy: -197.540658 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 2.203 (S_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: 40 Temperature: 1.250000 Total energy: -619.394573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.394573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.077369 (E_RNA) where: Base-Base interactions energy: -418.071 where: short stacking energy: -188.928 Base-Backbone interact. energy: -0.683 local terms energy: -204.323431 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -582.314508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.314508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.564421 (E_RNA) where: Base-Base interactions energy: -375.046 where: short stacking energy: -170.231 Base-Backbone interact. energy: 0.582 local terms energy: -211.100630 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -595.576548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.576548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.956697 (E_RNA) where: Base-Base interactions energy: -392.593 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.970 local terms energy: -204.394036 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -817.160010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.160010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.125543 (E_RNA) where: Base-Base interactions energy: -554.856 where: short stacking energy: -227.682 Base-Backbone interact. energy: -0.995 local terms energy: -262.275118 where: bonds (distance) C4'-P energy: -54.602 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -72.231 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -789.636287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.636287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.879732 (E_RNA) where: Base-Base interactions energy: -555.231 where: short stacking energy: -227.830 Base-Backbone interact. energy: -0.370 local terms energy: -235.278690 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -66.253 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -791.798734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.798734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.448381 (E_RNA) where: Base-Base interactions energy: -551.754 where: short stacking energy: -233.765 Base-Backbone interact. energy: -0.040 local terms energy: -243.653841 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -71.893 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -699.942795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.942795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.563563 (E_RNA) where: Base-Base interactions energy: -458.094 where: short stacking energy: -206.701 Base-Backbone interact. energy: -0.135 local terms energy: -244.334741 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -70.318 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -666.231409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.231409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.686098 (E_RNA) where: Base-Base interactions energy: -450.515 where: short stacking energy: -195.598 Base-Backbone interact. energy: -0.837 local terms energy: -218.333868 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -56.664 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -656.551258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.551258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.635996 (E_RNA) where: Base-Base interactions energy: -434.184 where: short stacking energy: -184.243 Base-Backbone interact. energy: -0.360 local terms energy: -224.092163 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -61.151 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -645.992516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.992516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.543257 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -182.267 Base-Backbone interact. energy: -0.551 local terms energy: -213.933705 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -622.465205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.465205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.319588 (E_RNA) where: Base-Base interactions energy: -410.407 where: short stacking energy: -185.362 Base-Backbone interact. energy: 0.282 local terms energy: -216.194201 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -592.514998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.514998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.343282 (E_RNA) where: Base-Base interactions energy: -394.542 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.715 local terms energy: -200.086990 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -599.086625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.086625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.172738 (E_RNA) where: Base-Base interactions energy: -412.490 where: short stacking energy: -171.887 Base-Backbone interact. energy: 0.235 local terms energy: -189.918169 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -817.734416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.734416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.463653 (E_RNA) where: Base-Base interactions energy: -552.481 where: short stacking energy: -241.240 Base-Backbone interact. energy: -0.404 local terms energy: -266.579202 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -76.399 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -779.717386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.717386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.969518 (E_RNA) where: Base-Base interactions energy: -548.952 where: short stacking energy: -233.621 Base-Backbone interact. energy: -0.372 local terms energy: -231.645710 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -790.862532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.862532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.324505 (E_RNA) where: Base-Base interactions energy: -542.751 where: short stacking energy: -241.557 Base-Backbone interact. energy: 0.267 local terms energy: -249.840491 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -72.740 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -677.286773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.286773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.454030 (E_RNA) where: Base-Base interactions energy: -450.648 where: short stacking energy: -193.056 Base-Backbone interact. energy: 1.919 local terms energy: -229.725023 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -675.802877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.802877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.298805 (E_RNA) where: Base-Base interactions energy: -448.742 where: short stacking energy: -188.607 Base-Backbone interact. energy: -0.139 local terms energy: -230.418451 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -638.678106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.678106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.150770 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -185.947 Base-Backbone interact. energy: -0.447 local terms energy: -211.039575 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -617.517160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.517160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.120437 (E_RNA) where: Base-Base interactions energy: -405.161 where: short stacking energy: -180.159 Base-Backbone interact. energy: 0.097 local terms energy: -214.056289 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -621.102208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.102208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.239658 (E_RNA) where: Base-Base interactions energy: -422.007 where: short stacking energy: -194.381 Base-Backbone interact. energy: 0.236 local terms energy: -200.468330 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -595.813203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.813203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.156353 (E_RNA) where: Base-Base interactions energy: -415.069 where: short stacking energy: -185.511 Base-Backbone interact. energy: 2.737 local terms energy: -186.824563 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -608.208651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.208651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.635033 (E_RNA) where: Base-Base interactions energy: -395.589 where: short stacking energy: -155.390 Base-Backbone interact. energy: 2.624 local terms energy: -217.669934 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -809.635494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.635494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.154248 (E_RNA) where: Base-Base interactions energy: -560.080 where: short stacking energy: -231.478 Base-Backbone interact. energy: -0.145 local terms energy: -249.929402 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -78.860 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -805.948361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.948361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.740728 (E_RNA) where: Base-Base interactions energy: -548.993 where: short stacking energy: -235.819 Base-Backbone interact. energy: -0.411 local terms energy: -258.336760 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -73.340 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -769.086509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.086509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.857958 (E_RNA) where: Base-Base interactions energy: -530.853 where: short stacking energy: -229.672 Base-Backbone interact. energy: 1.579 local terms energy: -241.584033 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -69.473 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -716.007910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.007910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.635135 (E_RNA) where: Base-Base interactions energy: -484.644 where: short stacking energy: -224.224 Base-Backbone interact. energy: -0.130 local terms energy: -233.861154 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -71.729 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -667.840321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.840321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.938069 (E_RNA) where: Base-Base interactions energy: -459.445 where: short stacking energy: -201.340 Base-Backbone interact. energy: -0.776 local terms energy: -210.717759 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -642.065418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.065418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.961551 (E_RNA) where: Base-Base interactions energy: -431.877 where: short stacking energy: -180.881 Base-Backbone interact. energy: 2.566 local terms energy: -215.650727 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -625.653583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.653583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.900220 (E_RNA) where: Base-Base interactions energy: -413.761 where: short stacking energy: -177.257 Base-Backbone interact. energy: 0.200 local terms energy: -215.339843 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -599.282622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.282622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.677998 (E_RNA) where: Base-Base interactions energy: -404.175 where: short stacking energy: -178.973 Base-Backbone interact. energy: 4.192 local terms energy: -201.694499 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -53.367 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -595.224106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.224106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.047357 (E_RNA) where: Base-Base interactions energy: -394.909 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.507 local terms energy: -201.630787 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -584.804476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.804476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.159636 (E_RNA) where: Base-Base interactions energy: -411.566 where: short stacking energy: -173.667 Base-Backbone interact. energy: 1.614 local terms energy: -176.207725 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -818.565812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.565812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.589592 (E_RNA) where: Base-Base interactions energy: -563.044 where: short stacking energy: -240.862 Base-Backbone interact. energy: -0.776 local terms energy: -257.769466 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -81.652 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -798.898825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.898825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.723789 (E_RNA) where: Base-Base interactions energy: -560.694 where: short stacking energy: -236.524 Base-Backbone interact. energy: 1.393 local terms energy: -240.422186 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -71.186 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -782.167483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.167483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.723382 (E_RNA) where: Base-Base interactions energy: -527.245 where: short stacking energy: -211.179 Base-Backbone interact. energy: -0.538 local terms energy: -255.940286 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -66.665 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -701.114123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.114123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.720426 (E_RNA) where: Base-Base interactions energy: -458.357 where: short stacking energy: -203.587 Base-Backbone interact. energy: -1.358 local terms energy: -245.005047 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -59.516 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -689.276848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.276848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.944880 (E_RNA) where: Base-Base interactions energy: -464.717 where: short stacking energy: -202.140 Base-Backbone interact. energy: -0.946 local terms energy: -224.281917 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -61.884 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -644.051663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.051663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.287967 (E_RNA) where: Base-Base interactions energy: -434.209 where: short stacking energy: -190.573 Base-Backbone interact. energy: -1.637 local terms energy: -211.442199 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -61.723 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -618.957319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.957319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.499595 (E_RNA) where: Base-Base interactions energy: -417.189 where: short stacking energy: -179.139 Base-Backbone interact. energy: -0.778 local terms energy: -204.532098 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -616.623302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.623302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.466218 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -180.152 Base-Backbone interact. energy: 0.087 local terms energy: -205.288717 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -630.813315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.813315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.264166 (E_RNA) where: Base-Base interactions energy: -422.171 where: short stacking energy: -179.547 Base-Backbone interact. energy: -0.637 local terms energy: -214.456055 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -588.045568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.045568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.629600 (E_RNA) where: Base-Base interactions energy: -392.939 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.382 local terms energy: -196.308155 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -836.803560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.803560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.144009 (E_RNA) where: Base-Base interactions energy: -584.751 where: short stacking energy: -249.417 Base-Backbone interact. energy: -0.656 local terms energy: -253.737069 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -81.805 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -796.470589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.470589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.611047 (E_RNA) where: Base-Base interactions energy: -545.432 where: short stacking energy: -229.333 Base-Backbone interact. energy: -0.490 local terms energy: -251.689761 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -72.397 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -786.531381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.531381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.308238 (E_RNA) where: Base-Base interactions energy: -540.855 where: short stacking energy: -227.176 Base-Backbone interact. energy: -0.088 local terms energy: -248.365161 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -74.662 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -684.039498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.039498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.435511 (E_RNA) where: Base-Base interactions energy: -456.173 where: short stacking energy: -188.362 Base-Backbone interact. energy: 0.209 local terms energy: -229.472093 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -61.933 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -688.925956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.925956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.097111 (E_RNA) where: Base-Base interactions energy: -462.304 where: short stacking energy: -202.529 Base-Backbone interact. energy: -1.514 local terms energy: -227.279929 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -60.656 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -637.461528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.461528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.052130 (E_RNA) where: Base-Base interactions energy: -421.587 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.501 local terms energy: -217.964112 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -56.405 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -628.235912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.235912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.293020 (E_RNA) where: Base-Base interactions energy: -423.261 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.147 local terms energy: -205.884891 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -615.536833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.536833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.132918 (E_RNA) where: Base-Base interactions energy: -406.023 where: short stacking energy: -185.751 Base-Backbone interact. energy: 0.488 local terms energy: -211.598044 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -54.864 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -598.060635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.060635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681253 (E_RNA) where: Base-Base interactions energy: -400.810 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.460 local terms energy: -198.411585 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -548.210013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.210013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.127229 (E_RNA) where: Base-Base interactions energy: -373.008 where: short stacking energy: -160.017 Base-Backbone interact. energy: 0.058 local terms energy: -183.177953 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -829.278989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.278989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.083805 (E_RNA) where: Base-Base interactions energy: -563.461 where: short stacking energy: -247.777 Base-Backbone interact. energy: -0.629 local terms energy: -267.993461 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -79.913 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -809.266235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.266235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.238224 (E_RNA) where: Base-Base interactions energy: -560.831 where: short stacking energy: -239.819 Base-Backbone interact. energy: -0.441 local terms energy: -248.966112 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -765.480042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.480042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.197502 (E_RNA) where: Base-Base interactions energy: -539.590 where: short stacking energy: -222.381 Base-Backbone interact. energy: 0.518 local terms energy: -228.124736 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -67.496 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -711.027926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.027926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.668429 (E_RNA) where: Base-Base interactions energy: -483.226 where: short stacking energy: -195.141 Base-Backbone interact. energy: -0.704 local terms energy: -229.738351 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -58.827 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -670.941109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.941109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.840185 (E_RNA) where: Base-Base interactions energy: -444.716 where: short stacking energy: -190.520 Base-Backbone interact. energy: -0.452 local terms energy: -227.672232 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -55.484 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -646.099070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.099070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.877276 (E_RNA) where: Base-Base interactions energy: -428.519 where: short stacking energy: -197.398 Base-Backbone interact. energy: -0.868 local terms energy: -219.490683 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -644.758725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.758725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.597334 (E_RNA) where: Base-Base interactions energy: -426.073 where: short stacking energy: -196.642 Base-Backbone interact. energy: 3.148 local terms energy: -224.672735 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -61.944 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -608.496799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.496799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.887449 (E_RNA) where: Base-Base interactions energy: -394.438 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.111 local terms energy: -217.338189 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -62.638 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -600.981009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.981009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.609666 (E_RNA) where: Base-Base interactions energy: -402.917 where: short stacking energy: -173.076 Base-Backbone interact. energy: 1.231 local terms energy: -199.923781 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -60.746 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -610.288860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.288860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.046702 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -175.860 Base-Backbone interact. energy: -0.560 local terms energy: -216.018969 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -60.416 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -836.615624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.615624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.136802 (E_RNA) where: Base-Base interactions energy: -578.397 where: short stacking energy: -247.470 Base-Backbone interact. energy: -2.162 local terms energy: -258.577347 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -80.617 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -792.320933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.320933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.277465 (E_RNA) where: Base-Base interactions energy: -552.633 where: short stacking energy: -225.153 Base-Backbone interact. energy: -0.564 local terms energy: -241.080054 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -69.369 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -780.311450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.311450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.647573 (E_RNA) where: Base-Base interactions energy: -544.396 where: short stacking energy: -235.072 Base-Backbone interact. energy: -0.441 local terms energy: -235.810045 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -70.995 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -695.722138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.722138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.114117 (E_RNA) where: Base-Base interactions energy: -484.668 where: short stacking energy: -210.218 Base-Backbone interact. energy: -0.116 local terms energy: -212.329616 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -58.097 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -692.042341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.042341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.911943 (E_RNA) where: Base-Base interactions energy: -472.070 where: short stacking energy: -209.571 Base-Backbone interact. energy: -1.723 local terms energy: -219.119031 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -59.394 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -648.633167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.633167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.486852 (E_RNA) where: Base-Base interactions energy: -442.196 where: short stacking energy: -186.591 Base-Backbone interact. energy: -0.873 local terms energy: -206.418536 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -59.843 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -634.914350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.914350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.282396 (E_RNA) where: Base-Base interactions energy: -424.098 where: short stacking energy: -181.548 Base-Backbone interact. energy: -1.356 local terms energy: -211.828519 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -57.024 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -631.134682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.134682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.423562 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -186.863 Base-Backbone interact. energy: -1.970 local terms energy: -200.413550 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -593.922863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.922863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.389503 (E_RNA) where: Base-Base interactions energy: -403.731 where: short stacking energy: -147.430 Base-Backbone interact. energy: -1.248 local terms energy: -189.411382 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -579.185465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.185465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.123945 (E_RNA) where: Base-Base interactions energy: -393.316 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.282 local terms energy: -187.525943 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -830.880952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.880952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.486835 (E_RNA) where: Base-Base interactions energy: -577.850 where: short stacking energy: -245.381 Base-Backbone interact. energy: -0.603 local terms energy: -254.034471 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -80.956 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -797.600013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.600013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.674040 (E_RNA) where: Base-Base interactions energy: -556.977 where: short stacking energy: -224.283 Base-Backbone interact. energy: -0.028 local terms energy: -242.669024 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -74.215 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -797.680720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.680720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.054115 (E_RNA) where: Base-Base interactions energy: -547.312 where: short stacking energy: -237.396 Base-Backbone interact. energy: -0.496 local terms energy: -250.245817 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -69.337 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -727.614678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.614678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.322409 (E_RNA) where: Base-Base interactions energy: -490.585 where: short stacking energy: -219.334 Base-Backbone interact. energy: -0.763 local terms energy: -237.973981 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -69.746 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -679.726122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.726122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.653242 (E_RNA) where: Base-Base interactions energy: -457.122 where: short stacking energy: -209.634 Base-Backbone interact. energy: -0.167 local terms energy: -223.363437 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -60.972 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -656.675655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.675655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.601782 (E_RNA) where: Base-Base interactions energy: -448.137 where: short stacking energy: -192.950 Base-Backbone interact. energy: -1.083 local terms energy: -209.381539 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -55.434 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -651.456920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.456920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.688267 (E_RNA) where: Base-Base interactions energy: -443.133 where: short stacking energy: -200.779 Base-Backbone interact. energy: -1.252 local terms energy: -209.303884 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -62.433 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -610.860059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.860059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.224954 (E_RNA) where: Base-Base interactions energy: -411.744 where: short stacking energy: -183.055 Base-Backbone interact. energy: -1.293 local terms energy: -200.188048 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -612.383779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.383779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.886312 (E_RNA) where: Base-Base interactions energy: -405.287 where: short stacking energy: -178.262 Base-Backbone interact. energy: 0.146 local terms energy: -209.744717 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -58.364 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -588.309413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.309413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.147608 (E_RNA) where: Base-Base interactions energy: -403.716 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.432 local terms energy: -184.999666 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -833.885422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.885422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.999244 (E_RNA) where: Base-Base interactions energy: -580.641 where: short stacking energy: -245.687 Base-Backbone interact. energy: -0.038 local terms energy: -255.320466 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -78.438 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -791.205619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.205619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.725634 (E_RNA) where: Base-Base interactions energy: -554.707 where: short stacking energy: -239.192 Base-Backbone interact. energy: -0.879 local terms energy: -237.140108 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -73.662 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -777.843875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.843875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.009800 (E_RNA) where: Base-Base interactions energy: -538.741 where: short stacking energy: -225.844 Base-Backbone interact. energy: -1.770 local terms energy: -240.498823 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -71.013 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -713.319882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.319882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.143218 (E_RNA) where: Base-Base interactions energy: -488.127 where: short stacking energy: -206.921 Base-Backbone interact. energy: -1.967 local terms energy: -225.048975 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -58.754 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -677.336708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.336708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.183186 (E_RNA) where: Base-Base interactions energy: -444.268 where: short stacking energy: -196.062 Base-Backbone interact. energy: -0.870 local terms energy: -233.045607 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -58.041 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -646.910991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.910991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.917226 (E_RNA) where: Base-Base interactions energy: -433.463 where: short stacking energy: -181.380 Base-Backbone interact. energy: 2.711 local terms energy: -217.165123 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -58.154 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -624.377830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.377830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.077037 (E_RNA) where: Base-Base interactions energy: -414.403 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.612 local terms energy: -210.061407 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -610.705590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.705590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.490010 (E_RNA) where: Base-Base interactions energy: -406.133 where: short stacking energy: -169.193 Base-Backbone interact. energy: -1.015 local terms energy: -205.341560 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -654.953317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.953317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.894701 (E_RNA) where: Base-Base interactions energy: -450.420 where: short stacking energy: -200.507 Base-Backbone interact. energy: 0.803 local terms energy: -207.277987 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -60.993 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -591.929153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.929153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.075778 (E_RNA) where: Base-Base interactions energy: -406.145 where: short stacking energy: -184.280 Base-Backbone interact. energy: -0.605 local terms energy: -188.326666 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -822.857073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.857073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.114564 (E_RNA) where: Base-Base interactions energy: -568.515 where: short stacking energy: -241.111 Base-Backbone interact. energy: -0.218 local terms energy: -255.381415 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -76.619 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -807.195613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.195613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.009367 (E_RNA) where: Base-Base interactions energy: -544.874 where: short stacking energy: -230.028 Base-Backbone interact. energy: -0.906 local terms energy: -262.229461 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -75.205 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -779.267795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.267795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.917792 (E_RNA) where: Base-Base interactions energy: -550.432 where: short stacking energy: -240.762 Base-Backbone interact. energy: -0.436 local terms energy: -230.050444 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -74.981 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -724.397722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.397722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.870099 (E_RNA) where: Base-Base interactions energy: -508.446 where: short stacking energy: -212.043 Base-Backbone interact. energy: -0.937 local terms energy: -217.487077 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -61.074 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -674.381500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.381500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.126810 (E_RNA) where: Base-Base interactions energy: -456.166 where: short stacking energy: -191.314 Base-Backbone interact. energy: 1.521 local terms energy: -220.481455 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -54.185 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -651.517703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.517703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.590321 (E_RNA) where: Base-Base interactions energy: -444.435 where: short stacking energy: -188.706 Base-Backbone interact. energy: 0.752 local terms energy: -208.908152 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -636.398792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.398792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.365330 (E_RNA) where: Base-Base interactions energy: -417.531 where: short stacking energy: -183.716 Base-Backbone interact. energy: -1.373 local terms energy: -219.461278 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -620.489735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.489735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.018182 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -185.816 Base-Backbone interact. energy: -1.067 local terms energy: -203.025464 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -612.598338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.598338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.527683 (E_RNA) where: Base-Base interactions energy: -400.216 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.494 local terms energy: -212.817887 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -589.651298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.651298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.060461 (E_RNA) where: Base-Base interactions energy: -399.275 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.900 local terms energy: -193.885237 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -819.613932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.613932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.054106 (E_RNA) where: Base-Base interactions energy: -565.865 where: short stacking energy: -243.596 Base-Backbone interact. energy: -0.232 local terms energy: -254.957489 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -79.242 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -798.518577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.518577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.903894 (E_RNA) where: Base-Base interactions energy: -550.937 where: short stacking energy: -229.230 Base-Backbone interact. energy: -0.761 local terms energy: -247.206219 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -71.167 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -782.490763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.490763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.065259 (E_RNA) where: Base-Base interactions energy: -543.079 where: short stacking energy: -230.505 Base-Backbone interact. energy: -0.365 local terms energy: -240.620552 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -72.482 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -736.029290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.029290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.108981 (E_RNA) where: Base-Base interactions energy: -511.061 where: short stacking energy: -205.567 Base-Backbone interact. energy: -2.038 local terms energy: -225.009581 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -67.819 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -673.428211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.428211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.091934 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -206.210 Base-Backbone interact. energy: -0.574 local terms energy: -230.457189 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -61.777 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -658.182606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.182606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.020840 (E_RNA) where: Base-Base interactions energy: -445.162 where: short stacking energy: -189.253 Base-Backbone interact. energy: -1.120 local terms energy: -213.738963 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -55.891 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -631.416698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.416698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.311328 (E_RNA) where: Base-Base interactions energy: -417.258 where: short stacking energy: -187.069 Base-Backbone interact. energy: -0.060 local terms energy: -215.993376 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -635.169984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.169984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.571889 (E_RNA) where: Base-Base interactions energy: -422.620 where: short stacking energy: -183.676 Base-Backbone interact. energy: -0.620 local terms energy: -213.332443 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -620.009987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.009987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.231805 (E_RNA) where: Base-Base interactions energy: -413.390 where: short stacking energy: -167.721 Base-Backbone interact. energy: -0.577 local terms energy: -207.264804 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -53.856 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -591.945297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.945297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.565812 (E_RNA) where: Base-Base interactions energy: -380.470 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.523 local terms energy: -216.572502 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -828.575721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.575721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.606784 (E_RNA) where: Base-Base interactions energy: -562.437 where: short stacking energy: -238.083 Base-Backbone interact. energy: -1.262 local terms energy: -265.907439 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -806.435426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.435426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.694543 (E_RNA) where: Base-Base interactions energy: -545.392 where: short stacking energy: -230.464 Base-Backbone interact. energy: -0.682 local terms energy: -261.620499 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -75.786 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -765.171182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.171182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.787026 (E_RNA) where: Base-Base interactions energy: -533.354 where: short stacking energy: -217.144 Base-Backbone interact. energy: 0.166 local terms energy: -232.599039 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -43.388 tors. eta vs tors. theta energy: -67.371 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -741.607496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.607496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.048896 (E_RNA) where: Base-Base interactions energy: -517.344 where: short stacking energy: -215.522 Base-Backbone interact. energy: -0.274 local terms energy: -227.430665 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -64.620 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -675.418715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.418715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.522258 (E_RNA) where: Base-Base interactions energy: -461.426 where: short stacking energy: -198.145 Base-Backbone interact. energy: -2.596 local terms energy: -212.499949 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -700.586445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.586445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.401016 (E_RNA) where: Base-Base interactions energy: -497.854 where: short stacking energy: -211.150 Base-Backbone interact. energy: -0.368 local terms energy: -204.179021 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -55.382 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -650.412378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.412378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.894855 (E_RNA) where: Base-Base interactions energy: -453.682 where: short stacking energy: -197.947 Base-Backbone interact. energy: -0.322 local terms energy: -198.891033 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -56.517 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -615.985075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.985075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.685815 (E_RNA) where: Base-Base interactions energy: -413.780 where: short stacking energy: -182.285 Base-Backbone interact. energy: 0.268 local terms energy: -203.174160 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -53.220 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -604.895351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.895351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.753265 (E_RNA) where: Base-Base interactions energy: -392.811 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.334 local terms energy: -213.607896 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -587.915484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.915484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.869467 (E_RNA) where: Base-Base interactions energy: -399.367 where: short stacking energy: -180.634 Base-Backbone interact. energy: -0.228 local terms energy: -192.274130 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -55.432 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -842.862172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.862172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.228565 (E_RNA) where: Base-Base interactions energy: -581.746 where: short stacking energy: -237.913 Base-Backbone interact. energy: -0.260 local terms energy: -263.221973 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -79.098 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -780.707641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.707641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.258937 (E_RNA) where: Base-Base interactions energy: -538.601 where: short stacking energy: -209.789 Base-Backbone interact. energy: 0.788 local terms energy: -244.445637 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -58.170 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -781.085299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.085299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.650643 (E_RNA) where: Base-Base interactions energy: -538.110 where: short stacking energy: -232.314 Base-Backbone interact. energy: -0.960 local terms energy: -242.580158 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -66.123 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -750.901342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.901342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.154481 (E_RNA) where: Base-Base interactions energy: -502.103 where: short stacking energy: -201.201 Base-Backbone interact. energy: -0.948 local terms energy: -249.104264 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -691.386327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.386327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.844325 (E_RNA) where: Base-Base interactions energy: -457.840 where: short stacking energy: -205.907 Base-Backbone interact. energy: 1.383 local terms energy: -235.387482 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -62.571 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -667.657199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.657199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.921740 (E_RNA) where: Base-Base interactions energy: -451.149 where: short stacking energy: -195.598 Base-Backbone interact. energy: -0.186 local terms energy: -217.586573 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -63.072 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -655.740613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.740613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.024104 (E_RNA) where: Base-Base interactions energy: -439.952 where: short stacking energy: -200.735 Base-Backbone interact. energy: 0.354 local terms energy: -221.425979 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -59.597 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -628.265245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.265245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.796313 (E_RNA) where: Base-Base interactions energy: -434.002 where: short stacking energy: -181.097 Base-Backbone interact. energy: -0.291 local terms energy: -194.503263 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -57.284 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -619.201140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.201140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.412896 (E_RNA) where: Base-Base interactions energy: -411.052 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.447 local terms energy: -212.913832 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -62.698 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -577.333990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.333990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.429271 (E_RNA) where: Base-Base interactions energy: -399.129 where: short stacking energy: -167.132 Base-Backbone interact. energy: 0.257 local terms energy: -181.557369 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -836.122309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.122309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.408238 (E_RNA) where: Base-Base interactions energy: -573.597 where: short stacking energy: -243.770 Base-Backbone interact. energy: -1.074 local terms energy: -263.737016 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -76.960 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -811.100603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.100603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.742237 (E_RNA) where: Base-Base interactions energy: -547.998 where: short stacking energy: -206.092 Base-Backbone interact. energy: -0.984 local terms energy: -263.760342 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -72.407 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -780.094504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.094504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.963409 (E_RNA) where: Base-Base interactions energy: -539.856 where: short stacking energy: -211.809 Base-Backbone interact. energy: -0.210 local terms energy: -240.897128 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -69.251 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -724.366660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.366660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.629605 (E_RNA) where: Base-Base interactions energy: -492.754 where: short stacking energy: -212.445 Base-Backbone interact. energy: -1.881 local terms energy: -230.994521 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -61.766 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -679.272769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.272769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.762299 (E_RNA) where: Base-Base interactions energy: -459.831 where: short stacking energy: -201.297 Base-Backbone interact. energy: -0.554 local terms energy: -219.377394 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -65.797 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -673.729062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.729062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.637983 (E_RNA) where: Base-Base interactions energy: -450.240 where: short stacking energy: -176.170 Base-Backbone interact. energy: -0.789 local terms energy: -223.608508 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -58.145 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -645.864616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.864616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.373790 (E_RNA) where: Base-Base interactions energy: -424.772 where: short stacking energy: -181.484 Base-Backbone interact. energy: -0.482 local terms energy: -222.119840 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -55.171 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -644.193788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.193788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.077808 (E_RNA) where: Base-Base interactions energy: -433.325 where: short stacking energy: -181.209 Base-Backbone interact. energy: -1.419 local terms energy: -210.333872 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -586.583053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.583053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.331615 (E_RNA) where: Base-Base interactions energy: -410.033 where: short stacking energy: -151.014 Base-Backbone interact. energy: -0.765 local terms energy: -177.533635 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -570.364162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.364162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830211 (E_RNA) where: Base-Base interactions energy: -395.010 where: short stacking energy: -172.991 Base-Backbone interact. energy: 0.169 local terms energy: -177.988452 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -822.117606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.117606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.980939 (E_RNA) where: Base-Base interactions energy: -561.814 where: short stacking energy: -233.955 Base-Backbone interact. energy: -1.767 local terms energy: -260.400070 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -76.415 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -803.549786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.549786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.020096 (E_RNA) where: Base-Base interactions energy: -546.235 where: short stacking energy: -218.293 Base-Backbone interact. energy: -1.017 local terms energy: -257.767993 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -65.938 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -804.978834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.978834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.362291 (E_RNA) where: Base-Base interactions energy: -547.731 where: short stacking energy: -228.546 Base-Backbone interact. energy: -1.527 local terms energy: -257.103913 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -70.760 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -695.166135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.166135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.640970 (E_RNA) where: Base-Base interactions energy: -453.020 where: short stacking energy: -200.315 Base-Backbone interact. energy: -2.071 local terms energy: -241.549554 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -68.561 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -736.131427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.131427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.876943 (E_RNA) where: Base-Base interactions energy: -499.271 where: short stacking energy: -213.479 Base-Backbone interact. energy: -0.829 local terms energy: -239.776846 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -66.538 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -666.957481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.957481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.013625 (E_RNA) where: Base-Base interactions energy: -441.550 where: short stacking energy: -204.260 Base-Backbone interact. energy: -0.994 local terms energy: -226.469702 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -59.085 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -634.814279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.814279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.545191 (E_RNA) where: Base-Base interactions energy: -427.368 where: short stacking energy: -191.250 Base-Backbone interact. energy: -0.645 local terms energy: -208.531897 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -648.095751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.095751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.598205 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -184.623 Base-Backbone interact. energy: -0.166 local terms energy: -233.639980 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -61.200 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -599.534554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.534554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.556568 (E_RNA) where: Base-Base interactions energy: -410.579 where: short stacking energy: -157.389 Base-Backbone interact. energy: 1.616 local terms energy: -192.593839 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -577.572095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.572095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.968569 (E_RNA) where: Base-Base interactions energy: -390.523 where: short stacking energy: -162.292 Base-Backbone interact. energy: 3.491 local terms energy: -193.935949 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -825.099185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.099185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.335488 (E_RNA) where: Base-Base interactions energy: -570.679 where: short stacking energy: -248.532 Base-Backbone interact. energy: -0.439 local terms energy: -254.217625 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -72.086 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -791.846042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.846042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.149722 (E_RNA) where: Base-Base interactions energy: -539.987 where: short stacking energy: -214.391 Base-Backbone interact. energy: -1.224 local terms energy: -250.938600 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -64.966 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -795.501936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.501936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.167305 (E_RNA) where: Base-Base interactions energy: -554.698 where: short stacking energy: -218.020 Base-Backbone interact. energy: -1.219 local terms energy: -241.249713 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -63.824 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -717.687424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.687424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.633713 (E_RNA) where: Base-Base interactions energy: -476.815 where: short stacking energy: -214.679 Base-Backbone interact. energy: -0.360 local terms energy: -241.459456 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -72.813 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -726.133487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.133487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.828652 (E_RNA) where: Base-Base interactions energy: -488.435 where: short stacking energy: -210.066 Base-Backbone interact. energy: 0.197 local terms energy: -240.591015 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -68.438 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -657.890550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.890550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.702482 (E_RNA) where: Base-Base interactions energy: -448.686 where: short stacking energy: -209.346 Base-Backbone interact. energy: -0.009 local terms energy: -211.007637 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -64.350 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -644.689183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.689183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.839086 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -195.477 Base-Backbone interact. energy: -1.355 local terms energy: -206.939876 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -53.869 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -623.591402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.591402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.993394 (E_RNA) where: Base-Base interactions energy: -405.596 where: short stacking energy: -177.954 Base-Backbone interact. energy: -0.946 local terms energy: -218.451390 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -584.069743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.069743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.535903 (E_RNA) where: Base-Base interactions energy: -382.311 where: short stacking energy: -142.866 Base-Backbone interact. energy: -0.504 local terms energy: -201.720856 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -615.936607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.936607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.748858 (E_RNA) where: Base-Base interactions energy: -419.802 where: short stacking energy: -169.483 Base-Backbone interact. energy: -1.267 local terms energy: -195.679317 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -817.956006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.956006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.954990 (E_RNA) where: Base-Base interactions energy: -551.059 where: short stacking energy: -242.055 Base-Backbone interact. energy: 0.139 local terms energy: -269.035324 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -75.482 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -790.220926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.220926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.918754 (E_RNA) where: Base-Base interactions energy: -549.209 where: short stacking energy: -240.650 Base-Backbone interact. energy: -1.620 local terms energy: -240.089568 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -71.772 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -785.567639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.567639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.946293 (E_RNA) where: Base-Base interactions energy: -548.696 where: short stacking energy: -224.595 Base-Backbone interact. energy: -0.569 local terms energy: -237.682048 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -77.322 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -761.664107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.664107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.497554 (E_RNA) where: Base-Base interactions energy: -529.040 where: short stacking energy: -217.792 Base-Backbone interact. energy: -0.196 local terms energy: -234.262008 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -69.092 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -694.020649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.020649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.585021 (E_RNA) where: Base-Base interactions energy: -457.513 where: short stacking energy: -195.089 Base-Backbone interact. energy: -2.230 local terms energy: -235.842284 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -63.928 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -662.141406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.141406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.021768 (E_RNA) where: Base-Base interactions energy: -441.373 where: short stacking energy: -198.442 Base-Backbone interact. energy: -0.583 local terms energy: -221.065974 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -64.831 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -625.180389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.180389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.621576 (E_RNA) where: Base-Base interactions energy: -429.825 where: short stacking energy: -178.315 Base-Backbone interact. energy: -0.543 local terms energy: -195.253814 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -617.557239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.557239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.027617 (E_RNA) where: Base-Base interactions energy: -407.012 where: short stacking energy: -177.814 Base-Backbone interact. energy: 0.811 local terms energy: -212.826915 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -597.620716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.620716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.933524 (E_RNA) where: Base-Base interactions energy: -394.292 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.181 local terms energy: -204.460202 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -594.193970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.193970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.799723 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -167.405 Base-Backbone interact. energy: 1.032 local terms energy: -182.217317 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -814.101879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.101879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.654499 (E_RNA) where: Base-Base interactions energy: -543.478 where: short stacking energy: -231.517 Base-Backbone interact. energy: -0.952 local terms energy: -272.223938 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -79.700 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -807.126974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.126974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.176347 (E_RNA) where: Base-Base interactions energy: -533.531 where: short stacking energy: -221.310 Base-Backbone interact. energy: -2.836 local terms energy: -272.809130 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -58.940 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -68.941 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -778.963870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.963870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.753249 (E_RNA) where: Base-Base interactions energy: -533.573 where: short stacking energy: -220.830 Base-Backbone interact. energy: -1.113 local terms energy: -247.066789 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -69.251 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -741.886771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.886771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.411865 (E_RNA) where: Base-Base interactions energy: -507.291 where: short stacking energy: -211.219 Base-Backbone interact. energy: -1.756 local terms energy: -235.365174 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -655.798907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.798907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.797246 (E_RNA) where: Base-Base interactions energy: -436.796 where: short stacking energy: -188.437 Base-Backbone interact. energy: -0.631 local terms energy: -219.370311 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -61.597 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -642.401818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.401818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.242936 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -193.710 Base-Backbone interact. energy: -1.538 local terms energy: -217.510069 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -53.272 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -653.114728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.114728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.273890 (E_RNA) where: Base-Base interactions energy: -448.052 where: short stacking energy: -206.244 Base-Backbone interact. energy: 0.416 local terms energy: -206.637893 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -623.024723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.024723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.158125 (E_RNA) where: Base-Base interactions energy: -418.975 where: short stacking energy: -183.506 Base-Backbone interact. energy: -0.684 local terms energy: -205.498843 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -61.399 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -581.616528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.616528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.624559 (E_RNA) where: Base-Base interactions energy: -402.235 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.766 local terms energy: -179.623837 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -602.399326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.399326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.520278 (E_RNA) where: Base-Base interactions energy: -403.692 where: short stacking energy: -179.596 Base-Backbone interact. energy: -0.326 local terms energy: -200.502411 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -820.428088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.428088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.056797 (E_RNA) where: Base-Base interactions energy: -555.902 where: short stacking energy: -239.282 Base-Backbone interact. energy: -1.252 local terms energy: -264.903072 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -79.049 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -793.606819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.606819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.970134 (E_RNA) where: Base-Base interactions energy: -546.148 where: short stacking energy: -227.675 Base-Backbone interact. energy: 0.055 local terms energy: -248.877370 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -68.859 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -771.129354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.129354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.623721 (E_RNA) where: Base-Base interactions energy: -536.123 where: short stacking energy: -218.826 Base-Backbone interact. energy: -0.945 local terms energy: -234.555652 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -63.787 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -737.973172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.973172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.933521 (E_RNA) where: Base-Base interactions energy: -504.776 where: short stacking energy: -215.012 Base-Backbone interact. energy: -1.419 local terms energy: -233.738778 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -64.609 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -661.504850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.504850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.941109 (E_RNA) where: Base-Base interactions energy: -448.750 where: short stacking energy: -196.217 Base-Backbone interact. energy: 1.464 local terms energy: -215.654744 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -58.680 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -661.710219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.710219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.384513 (E_RNA) where: Base-Base interactions energy: -445.829 where: short stacking energy: -196.128 Base-Backbone interact. energy: -1.018 local terms energy: -215.537489 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -59.792 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -631.271102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.271102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.123288 (E_RNA) where: Base-Base interactions energy: -428.363 where: short stacking energy: -184.080 Base-Backbone interact. energy: -0.571 local terms energy: -203.188698 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -617.373316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.373316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.064349 (E_RNA) where: Base-Base interactions energy: -416.485 where: short stacking energy: -174.190 Base-Backbone interact. energy: 0.103 local terms energy: -202.682346 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -588.498194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.498194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.052797 (E_RNA) where: Base-Base interactions energy: -381.967 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.916 local terms energy: -210.169391 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -56.955 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -600.092942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.092942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.079530 (E_RNA) where: Base-Base interactions energy: -390.977 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.860 local terms energy: -209.243397 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -839.536539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.536539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.701587 (E_RNA) where: Base-Base interactions energy: -573.188 where: short stacking energy: -241.697 Base-Backbone interact. energy: 0.786 local terms energy: -268.299477 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -44.660 tors. eta vs tors. theta energy: -74.301 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -775.514523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.514523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.047556 (E_RNA) where: Base-Base interactions energy: -537.035 where: short stacking energy: -215.830 Base-Backbone interact. energy: -0.735 local terms energy: -239.278332 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -68.109 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -785.811029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.811029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.239684 (E_RNA) where: Base-Base interactions energy: -538.264 where: short stacking energy: -212.246 Base-Backbone interact. energy: -0.472 local terms energy: -249.503738 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -66.910 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -760.817082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.817082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.462754 (E_RNA) where: Base-Base interactions energy: -528.408 where: short stacking energy: -216.029 Base-Backbone interact. energy: -1.125 local terms energy: -233.929584 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -64.711 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -679.599499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.599499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.919234 (E_RNA) where: Base-Base interactions energy: -463.995 where: short stacking energy: -194.346 Base-Backbone interact. energy: -0.489 local terms energy: -219.435201 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -61.693 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -637.992526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.992526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.873145 (E_RNA) where: Base-Base interactions energy: -437.629 where: short stacking energy: -174.215 Base-Backbone interact. energy: 0.149 local terms energy: -203.392633 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -54.929 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -627.253976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.253976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.728146 (E_RNA) where: Base-Base interactions energy: -426.362 where: short stacking energy: -184.158 Base-Backbone interact. energy: -1.076 local terms energy: -201.289739 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -623.266909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.266909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.595858 (E_RNA) where: Base-Base interactions energy: -413.230 where: short stacking energy: -171.621 Base-Backbone interact. energy: -3.125 local terms energy: -208.240944 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -55.177 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -607.488599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.488599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.697903 (E_RNA) where: Base-Base interactions energy: -397.702 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.659 local terms energy: -210.337218 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -593.164883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.164883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.703979 (E_RNA) where: Base-Base interactions energy: -409.679 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.460 local terms energy: -185.564980 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -829.818181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.818181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.718422 (E_RNA) where: Base-Base interactions energy: -571.198 where: short stacking energy: -247.471 Base-Backbone interact. energy: -0.700 local terms energy: -258.819885 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -77.864 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -800.808271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.808271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.148603 (E_RNA) where: Base-Base interactions energy: -541.998 where: short stacking energy: -230.247 Base-Backbone interact. energy: -1.671 local terms energy: -259.479213 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -781.562889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.562889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.526779 (E_RNA) where: Base-Base interactions energy: -544.396 where: short stacking energy: -212.381 Base-Backbone interact. energy: 0.161 local terms energy: -239.291722 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -68.586 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -758.171001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.171001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.890301 (E_RNA) where: Base-Base interactions energy: -523.867 where: short stacking energy: -217.162 Base-Backbone interact. energy: -0.948 local terms energy: -235.074617 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -70.211 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -680.106628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.106628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.731933 (E_RNA) where: Base-Base interactions energy: -458.810 where: short stacking energy: -211.816 Base-Backbone interact. energy: -0.170 local terms energy: -222.751680 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -56.020 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -645.082047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.082047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.426236 (E_RNA) where: Base-Base interactions energy: -431.197 where: short stacking energy: -182.848 Base-Backbone interact. energy: -0.039 local terms energy: -215.190676 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -628.796756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.796756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.229582 (E_RNA) where: Base-Base interactions energy: -414.430 where: short stacking energy: -167.126 Base-Backbone interact. energy: 0.492 local terms energy: -216.290926 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -53.875 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -645.536716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.536716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.879316 (E_RNA) where: Base-Base interactions energy: -436.448 where: short stacking energy: -192.080 Base-Backbone interact. energy: 4.538 local terms energy: -214.969399 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -60.543 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -597.527810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.527810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.159890 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -172.500 Base-Backbone interact. energy: -0.730 local terms energy: -195.004153 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -581.539507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.539507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.682066 (E_RNA) where: Base-Base interactions energy: -400.061 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.718 local terms energy: -183.902875 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -55.725 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -798.873236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.873236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.326171 (E_RNA) where: Base-Base interactions energy: -537.798 where: short stacking energy: -225.090 Base-Backbone interact. energy: -2.345 local terms energy: -261.183176 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -55.982 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -71.646 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -808.464029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.464029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.036137 (E_RNA) where: Base-Base interactions energy: -557.611 where: short stacking energy: -242.255 Base-Backbone interact. energy: -1.288 local terms energy: -251.137410 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -80.519 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -800.229264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.229264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.250049 (E_RNA) where: Base-Base interactions energy: -541.277 where: short stacking energy: -232.713 Base-Backbone interact. energy: -1.666 local terms energy: -259.306949 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -75.646 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -737.819339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.819339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.859044 (E_RNA) where: Base-Base interactions energy: -501.750 where: short stacking energy: -207.960 Base-Backbone interact. energy: -1.162 local terms energy: -235.946605 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -62.442 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -687.534655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.534655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.706598 (E_RNA) where: Base-Base interactions energy: -464.507 where: short stacking energy: -202.503 Base-Backbone interact. energy: 0.080 local terms energy: -224.280278 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -60.462 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -658.941147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.941147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.262116 (E_RNA) where: Base-Base interactions energy: -451.164 where: short stacking energy: -184.380 Base-Backbone interact. energy: -2.932 local terms energy: -206.166132 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -670.990184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.990184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.789931 (E_RNA) where: Base-Base interactions energy: -458.448 where: short stacking energy: -194.345 Base-Backbone interact. energy: -1.525 local terms energy: -211.816749 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -55.896 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -611.901719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.901719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.390251 (E_RNA) where: Base-Base interactions energy: -404.511 where: short stacking energy: -170.411 Base-Backbone interact. energy: -1.398 local terms energy: -207.481263 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -619.478735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.478735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.784597 (E_RNA) where: Base-Base interactions energy: -421.717 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.762 local terms energy: -199.305517 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -571.730714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.213160 (E_RNA) where: Base-Base interactions energy: -383.354 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.633 local terms energy: -192.226399 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -805.961507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.961507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.159286 (E_RNA) where: Base-Base interactions energy: -560.038 where: short stacking energy: -232.649 Base-Backbone interact. energy: -1.090 local terms energy: -247.031570 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -70.474 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -791.621913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.621913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.220357 (E_RNA) where: Base-Base interactions energy: -544.827 where: short stacking energy: -224.340 Base-Backbone interact. energy: -1.395 local terms energy: -247.998678 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -71.569 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -790.353208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.353208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.490594 (E_RNA) where: Base-Base interactions energy: -540.688 where: short stacking energy: -222.999 Base-Backbone interact. energy: -0.446 local terms energy: -250.356105 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -74.515 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -746.545249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.545249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.283338 (E_RNA) where: Base-Base interactions energy: -511.902 where: short stacking energy: -211.213 Base-Backbone interact. energy: -0.038 local terms energy: -235.343862 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -711.280839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.280839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.029277 (E_RNA) where: Base-Base interactions energy: -489.474 where: short stacking energy: -213.200 Base-Backbone interact. energy: 0.923 local terms energy: -223.478025 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -65.014 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -701.152834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.152834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.216695 (E_RNA) where: Base-Base interactions energy: -464.657 where: short stacking energy: -206.091 Base-Backbone interact. energy: -0.724 local terms energy: -236.835559 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -62.014 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -670.519419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.519419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.393124 (E_RNA) where: Base-Base interactions energy: -436.620 where: short stacking energy: -192.044 Base-Backbone interact. energy: -0.744 local terms energy: -234.028559 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -633.230794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.230794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.913477 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -178.328 Base-Backbone interact. energy: 1.100 local terms energy: -212.581398 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -53.604 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -622.093844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.093844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.653118 (E_RNA) where: Base-Base interactions energy: -425.227 where: short stacking energy: -171.196 Base-Backbone interact. energy: -1.948 local terms energy: -196.478685 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -603.019228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.019228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.485674 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -177.399 Base-Backbone interact. energy: 1.140 local terms energy: -190.201170 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -806.535404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.535404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.394430 (E_RNA) where: Base-Base interactions energy: -559.231 where: short stacking energy: -225.825 Base-Backbone interact. energy: -1.954 local terms energy: -246.210423 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -72.974 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -793.261277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.261277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.701103 (E_RNA) where: Base-Base interactions energy: -541.329 where: short stacking energy: -230.512 Base-Backbone interact. energy: -0.799 local terms energy: -254.573283 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -71.383 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -787.830963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.830963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.751200 (E_RNA) where: Base-Base interactions energy: -532.443 where: short stacking energy: -231.541 Base-Backbone interact. energy: 0.174 local terms energy: -256.482379 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -68.011 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -754.812603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.812603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.807574 (E_RNA) where: Base-Base interactions energy: -515.105 where: short stacking energy: -198.073 Base-Backbone interact. energy: -1.319 local terms energy: -240.382834 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -63.187 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -715.412390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.412390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.353780 (E_RNA) where: Base-Base interactions energy: -484.447 where: short stacking energy: -207.139 Base-Backbone interact. energy: -0.722 local terms energy: -231.184318 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -67.909 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -654.780194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.780194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.820678 (E_RNA) where: Base-Base interactions energy: -445.918 where: short stacking energy: -185.761 Base-Backbone interact. energy: 3.417 local terms energy: -214.319837 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -57.697 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -637.547712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.547712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.393507 (E_RNA) where: Base-Base interactions energy: -423.136 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.726 local terms energy: -219.531828 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -54.523 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -638.549022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.549022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.905482 (E_RNA) where: Base-Base interactions energy: -437.701 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.840 local terms energy: -201.364464 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -611.980893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.980893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.475976 (E_RNA) where: Base-Base interactions energy: -415.354 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.569 local terms energy: -198.553147 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -576.125219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.125219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.127413 (E_RNA) where: Base-Base interactions energy: -402.899 where: short stacking energy: -163.508 Base-Backbone interact. energy: -2.391 local terms energy: -177.837053 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -814.053124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.053124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.089893 (E_RNA) where: Base-Base interactions energy: -560.846 where: short stacking energy: -240.251 Base-Backbone interact. energy: -0.823 local terms energy: -253.420731 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -73.678 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -804.732809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.732809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.422150 (E_RNA) where: Base-Base interactions energy: -564.065 where: short stacking energy: -227.972 Base-Backbone interact. energy: -1.369 local terms energy: -239.988138 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -70.821 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -781.646753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.646753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.679696 (E_RNA) where: Base-Base interactions energy: -525.902 where: short stacking energy: -226.937 Base-Backbone interact. energy: -0.763 local terms energy: -259.014722 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -76.622 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -773.336361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.336361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.237266 (E_RNA) where: Base-Base interactions energy: -532.213 where: short stacking energy: -232.639 Base-Backbone interact. energy: -1.338 local terms energy: -242.686113 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -74.929 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -717.603262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.603262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.948924 (E_RNA) where: Base-Base interactions energy: -500.671 where: short stacking energy: -199.234 Base-Backbone interact. energy: -1.478 local terms energy: -219.800172 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -657.062394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.062394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.954514 (E_RNA) where: Base-Base interactions energy: -442.428 where: short stacking energy: -206.833 Base-Backbone interact. energy: -0.471 local terms energy: -215.055614 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -58.503 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -627.611247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.611247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.773534 (E_RNA) where: Base-Base interactions energy: -434.003 where: short stacking energy: -178.083 Base-Backbone interact. energy: -0.398 local terms energy: -195.372785 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -629.025301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.025301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.859098 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -188.257 Base-Backbone interact. energy: -0.763 local terms energy: -206.618865 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -55.382 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -604.135056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.135056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.344051 (E_RNA) where: Base-Base interactions energy: -421.987 where: short stacking energy: -172.245 Base-Backbone interact. energy: 1.752 local terms energy: -185.108365 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -593.699575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.699575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.990999 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -176.212 Base-Backbone interact. energy: -0.656 local terms energy: -172.821952 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -796.398874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.398874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.928232 (E_RNA) where: Base-Base interactions energy: -541.718 where: short stacking energy: -235.777 Base-Backbone interact. energy: -1.865 local terms energy: -255.345025 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -66.815 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -788.060575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.060575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.279631 (E_RNA) where: Base-Base interactions energy: -550.232 where: short stacking energy: -228.836 Base-Backbone interact. energy: -1.008 local terms energy: -240.038961 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -66.991 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -787.560678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.560678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.215622 (E_RNA) where: Base-Base interactions energy: -550.976 where: short stacking energy: -234.130 Base-Backbone interact. energy: 0.117 local terms energy: -237.356774 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -65.300 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -757.234042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.234042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.315769 (E_RNA) where: Base-Base interactions energy: -524.921 where: short stacking energy: -227.206 Base-Backbone interact. energy: -0.388 local terms energy: -234.007045 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -71.136 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -715.106929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.106929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.314050 (E_RNA) where: Base-Base interactions energy: -491.645 where: short stacking energy: -198.978 Base-Backbone interact. energy: -1.897 local terms energy: -222.772166 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -59.026 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -658.316150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.316150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.077611 (E_RNA) where: Base-Base interactions energy: -445.120 where: short stacking energy: -195.065 Base-Backbone interact. energy: -1.944 local terms energy: -213.013716 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -59.318 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -656.489588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.489588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.597029 (E_RNA) where: Base-Base interactions energy: -442.974 where: short stacking energy: -194.244 Base-Backbone interact. energy: -0.286 local terms energy: -215.337442 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -55.324 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -634.260035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.260035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.152769 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -174.203 Base-Backbone interact. energy: -1.772 local terms energy: -216.680013 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -600.080075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.080075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.419021 (E_RNA) where: Base-Base interactions energy: -413.675 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.533 local terms energy: -187.210736 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -583.633559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.633559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.021744 (E_RNA) where: Base-Base interactions energy: -395.929 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.441 local terms energy: -188.651947 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -38.701 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -812.180131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.180131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.224410 (E_RNA) where: Base-Base interactions energy: -561.982 where: short stacking energy: -224.549 Base-Backbone interact. energy: -2.259 local terms energy: -248.982749 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -77.066 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -792.550936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.550936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.537898 (E_RNA) where: Base-Base interactions energy: -542.496 where: short stacking energy: -220.990 Base-Backbone interact. energy: -0.353 local terms energy: -250.688921 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -803.906978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.906978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.335755 (E_RNA) where: Base-Base interactions energy: -551.362 where: short stacking energy: -232.537 Base-Backbone interact. energy: -0.515 local terms energy: -254.458352 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -78.376 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -761.702335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.702335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.514791 (E_RNA) where: Base-Base interactions energy: -522.091 where: short stacking energy: -222.383 Base-Backbone interact. energy: -4.317 local terms energy: -237.106775 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -66.259 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -677.047257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.047257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.405015 (E_RNA) where: Base-Base interactions energy: -454.283 where: short stacking energy: -192.160 Base-Backbone interact. energy: -0.543 local terms energy: -222.578794 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -674.894136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.894136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.716195 (E_RNA) where: Base-Base interactions energy: -467.584 where: short stacking energy: -186.454 Base-Backbone interact. energy: -2.466 local terms energy: -206.665713 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -57.716 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -654.177321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.177321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.361367 (E_RNA) where: Base-Base interactions energy: -428.660 where: short stacking energy: -182.100 Base-Backbone interact. energy: -0.399 local terms energy: -228.302885 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -52.941 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -623.101999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.101999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.235496 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.076 local terms energy: -199.432146 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -601.675388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.675388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.469726 (E_RNA) where: Base-Base interactions energy: -405.411 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.618 local terms energy: -198.440790 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -603.982107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.982107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.254773 (E_RNA) where: Base-Base interactions energy: -407.693 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.935 local terms energy: -198.627296 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -817.388540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.388540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.043762 (E_RNA) where: Base-Base interactions energy: -568.538 where: short stacking energy: -239.048 Base-Backbone interact. energy: -0.409 local terms energy: -249.096111 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -74.625 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -804.774572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.774572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.919906 (E_RNA) where: Base-Base interactions energy: -552.340 where: short stacking energy: -228.855 Base-Backbone interact. energy: 0.066 local terms energy: -254.646147 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -71.214 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -802.355600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.355600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.353431 (E_RNA) where: Base-Base interactions energy: -552.748 where: short stacking energy: -243.355 Base-Backbone interact. energy: -0.104 local terms energy: -250.502007 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -59.537 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -74.103 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -756.857845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.857845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.115426 (E_RNA) where: Base-Base interactions energy: -519.311 where: short stacking energy: -219.963 Base-Backbone interact. energy: 0.282 local terms energy: -238.086572 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -75.219 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -683.671001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.671001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.754873 (E_RNA) where: Base-Base interactions energy: -452.757 where: short stacking energy: -192.511 Base-Backbone interact. energy: 0.232 local terms energy: -232.230384 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -666.259049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.259049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.815346 (E_RNA) where: Base-Base interactions energy: -445.178 where: short stacking energy: -195.179 Base-Backbone interact. energy: -0.170 local terms energy: -223.467112 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -60.830 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -682.706099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.706099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.711503 (E_RNA) where: Base-Base interactions energy: -473.602 where: short stacking energy: -200.058 Base-Backbone interact. energy: -1.126 local terms energy: -211.982888 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -62.070 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -625.581395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.581395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.390686 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -173.917 Base-Backbone interact. energy: -1.117 local terms energy: -209.226434 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -606.588861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.588861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.074414 (E_RNA) where: Base-Base interactions energy: -408.748 where: short stacking energy: -173.706 Base-Backbone interact. energy: -0.894 local terms energy: -198.432622 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -597.859488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.845002 (E_RNA) where: Base-Base interactions energy: -391.121 where: short stacking energy: -165.438 Base-Backbone interact. energy: 0.413 local terms energy: -210.136455 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -818.936431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.936431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.427275 (E_RNA) where: Base-Base interactions energy: -560.286 where: short stacking energy: -238.331 Base-Backbone interact. energy: -1.069 local terms energy: -258.071855 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -71.709 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -807.415146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.415146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.888584 (E_RNA) where: Base-Base interactions energy: -552.480 where: short stacking energy: -239.007 Base-Backbone interact. energy: -0.335 local terms energy: -256.074365 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -76.402 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -770.918563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.918563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.340066 (E_RNA) where: Base-Base interactions energy: -514.357 where: short stacking energy: -201.085 Base-Backbone interact. energy: -2.402 local terms energy: -255.580446 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -63.540 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -761.575728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.575728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.151766 (E_RNA) where: Base-Base interactions energy: -534.155 where: short stacking energy: -220.567 Base-Backbone interact. energy: -0.015 local terms energy: -227.981642 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -673.633636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.633636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.659223 (E_RNA) where: Base-Base interactions energy: -450.970 where: short stacking energy: -195.768 Base-Backbone interact. energy: -2.042 local terms energy: -222.647243 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -59.319 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -692.255026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.255026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.737818 (E_RNA) where: Base-Base interactions energy: -471.396 where: short stacking energy: -203.807 Base-Backbone interact. energy: 0.062 local terms energy: -221.403675 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -58.709 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -651.079075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.079075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.117610 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -184.584 Base-Backbone interact. energy: -0.361 local terms energy: -215.019390 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -54.914 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -627.927891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.927891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.257324 (E_RNA) where: Base-Base interactions energy: -418.571 where: short stacking energy: -192.308 Base-Backbone interact. energy: 4.368 local terms energy: -217.054691 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -603.927829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.927829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.643576 (E_RNA) where: Base-Base interactions energy: -408.124 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.334 local terms energy: -200.186274 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -577.532145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.532145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.889254 (E_RNA) where: Base-Base interactions energy: -381.743 where: short stacking energy: -159.855 Base-Backbone interact. energy: 4.594 local terms energy: -201.739697 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -818.054880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.054880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.885665 (E_RNA) where: Base-Base interactions energy: -562.081 where: short stacking energy: -231.993 Base-Backbone interact. energy: 0.331 local terms energy: -257.135434 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -65.828 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -817.956546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.956546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.594394 (E_RNA) where: Base-Base interactions energy: -573.070 where: short stacking energy: -236.583 Base-Backbone interact. energy: -1.395 local terms energy: -246.128586 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -71.850 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -775.629937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.629937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.043348 (E_RNA) where: Base-Base interactions energy: -549.121 where: short stacking energy: -228.736 Base-Backbone interact. energy: -1.867 local terms energy: -228.055848 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -69.914 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -774.794662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.794662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.029913 (E_RNA) where: Base-Base interactions energy: -540.882 where: short stacking energy: -229.232 Base-Backbone interact. energy: -0.382 local terms energy: -234.765559 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -66.812 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -724.790524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.790524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.365439 (E_RNA) where: Base-Base interactions energy: -492.893 where: short stacking energy: -206.943 Base-Backbone interact. energy: 0.195 local terms energy: -234.666585 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -65.076 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -689.574617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.574617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.115566 (E_RNA) where: Base-Base interactions energy: -468.644 where: short stacking energy: -195.143 Base-Backbone interact. energy: -0.616 local terms energy: -221.855570 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -60.545 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -632.118112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.118112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.065703 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -189.620 Base-Backbone interact. energy: -0.685 local terms energy: -209.948369 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -624.144795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.144795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.305195 (E_RNA) where: Base-Base interactions energy: -407.794 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.461 local terms energy: -219.049887 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -53.808 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -602.327270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.327270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.463904 (E_RNA) where: Base-Base interactions energy: -400.065 where: short stacking energy: -164.444 Base-Backbone interact. energy: -1.291 local terms energy: -202.108334 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -53.363 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -588.337991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.337991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.233131 (E_RNA) where: Base-Base interactions energy: -392.509 where: short stacking energy: -155.572 Base-Backbone interact. energy: 1.332 local terms energy: -200.055969 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -806.262865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.262865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.330698 (E_RNA) where: Base-Base interactions energy: -557.118 where: short stacking energy: -216.429 Base-Backbone interact. energy: 1.045 local terms energy: -251.257066 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -59.946 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -785.702444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.702444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.502930 (E_RNA) where: Base-Base interactions energy: -537.935 where: short stacking energy: -214.834 Base-Backbone interact. energy: -0.044 local terms energy: -250.523852 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -70.574 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -792.632450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.632450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.292579 (E_RNA) where: Base-Base interactions energy: -541.317 where: short stacking energy: -224.958 Base-Backbone interact. energy: -0.568 local terms energy: -252.407072 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -72.585 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -786.851923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.851923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.168250 (E_RNA) where: Base-Base interactions energy: -536.639 where: short stacking energy: -220.262 Base-Backbone interact. energy: -0.548 local terms energy: -250.980939 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -69.697 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -733.270937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.270937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.755043 (E_RNA) where: Base-Base interactions energy: -519.358 where: short stacking energy: -213.552 Base-Backbone interact. energy: 0.101 local terms energy: -216.497524 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -685.725358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.725358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.054883 (E_RNA) where: Base-Base interactions energy: -460.657 where: short stacking energy: -200.771 Base-Backbone interact. energy: -0.424 local terms energy: -225.974364 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -61.970 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -646.934590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.934590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.860363 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -186.609 Base-Backbone interact. energy: 1.998 local terms energy: -222.737766 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -57.560 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -624.879836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.879836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.291036 (E_RNA) where: Base-Base interactions energy: -400.542 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.541 local terms energy: -225.207920 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -615.004015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.004015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.686180 (E_RNA) where: Base-Base interactions energy: -407.248 where: short stacking energy: -175.212 Base-Backbone interact. energy: -0.201 local terms energy: -209.237158 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -53.782 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -553.350887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.350887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.976614 (E_RNA) where: Base-Base interactions energy: -385.830 where: short stacking energy: -160.514 Base-Backbone interact. energy: 0.325 local terms energy: -170.471689 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -811.477579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.477579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.767838 (E_RNA) where: Base-Base interactions energy: -553.526 where: short stacking energy: -221.554 Base-Backbone interact. energy: -2.115 local terms energy: -257.127211 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -68.252 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -785.445609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.445609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.130077 (E_RNA) where: Base-Base interactions energy: -549.158 where: short stacking energy: -225.097 Base-Backbone interact. energy: -0.752 local terms energy: -236.219725 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -64.007 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -789.920787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.920787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.192172 (E_RNA) where: Base-Base interactions energy: -547.828 where: short stacking energy: -226.275 Base-Backbone interact. energy: 2.694 local terms energy: -247.058602 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -76.442 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -779.329975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.329975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.096998 (E_RNA) where: Base-Base interactions energy: -542.182 where: short stacking energy: -231.467 Base-Backbone interact. energy: -1.357 local terms energy: -237.558261 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -74.446 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -754.862609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.862609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.005086 (E_RNA) where: Base-Base interactions energy: -519.129 where: short stacking energy: -219.553 Base-Backbone interact. energy: -0.691 local terms energy: -237.184818 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -62.395 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -683.081937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.081937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.986523 (E_RNA) where: Base-Base interactions energy: -477.610 where: short stacking energy: -201.224 Base-Backbone interact. energy: -0.916 local terms energy: -207.460338 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -65.458 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -639.035135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.035135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.008040 (E_RNA) where: Base-Base interactions energy: -427.380 where: short stacking energy: -188.167 Base-Backbone interact. energy: -0.511 local terms energy: -212.116814 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -53.818 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -622.651615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.651615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.419383 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -192.632 Base-Backbone interact. energy: 2.382 local terms energy: -194.965064 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -55.368 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -609.013150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.013150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.836484 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -177.883 Base-Backbone interact. energy: -0.612 local terms energy: -190.683089 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -599.384071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.384071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.728066 (E_RNA) where: Base-Base interactions energy: -398.815 where: short stacking energy: -173.279 Base-Backbone interact. energy: -0.490 local terms energy: -203.422908 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -812.226494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.226494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.800103 (E_RNA) where: Base-Base interactions energy: -559.601 where: short stacking energy: -236.640 Base-Backbone interact. energy: -1.901 local terms energy: -252.298709 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -74.872 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -804.482445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.482445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.463704 (E_RNA) where: Base-Base interactions energy: -549.347 where: short stacking energy: -229.586 Base-Backbone interact. energy: -0.846 local terms energy: -256.270757 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -68.180 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -756.649572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.649572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.307590 (E_RNA) where: Base-Base interactions energy: -506.151 where: short stacking energy: -204.933 Base-Backbone interact. energy: 0.990 local terms energy: -252.146250 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -64.621 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -784.431530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.431530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.408485 (E_RNA) where: Base-Base interactions energy: -548.855 where: short stacking energy: -224.875 Base-Backbone interact. energy: -0.191 local terms energy: -236.363337 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -75.574 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -754.956467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.956467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.820522 (E_RNA) where: Base-Base interactions energy: -529.501 where: short stacking energy: -210.213 Base-Backbone interact. energy: -0.576 local terms energy: -228.743174 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -72.238 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -665.426181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.426181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.543113 (E_RNA) where: Base-Base interactions energy: -467.501 where: short stacking energy: -203.908 Base-Backbone interact. energy: 1.117 local terms energy: -202.158244 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -60.777 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -639.922916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.922916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.680423 (E_RNA) where: Base-Base interactions energy: -412.502 where: short stacking energy: -188.026 Base-Backbone interact. energy: -2.158 local terms energy: -228.020496 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -61.357 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -612.237083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.237083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.598842 (E_RNA) where: Base-Base interactions energy: -422.571 where: short stacking energy: -191.577 Base-Backbone interact. energy: -0.921 local terms energy: -191.106760 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -607.695179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.695179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.445293 (E_RNA) where: Base-Base interactions energy: -409.940 where: short stacking energy: -178.410 Base-Backbone interact. energy: -0.237 local terms energy: -198.267760 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -589.897610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.897610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.307006 (E_RNA) where: Base-Base interactions energy: -417.383 where: short stacking energy: -177.775 Base-Backbone interact. energy: -0.143 local terms energy: -175.781377 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -824.502282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.502282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.533241 (E_RNA) where: Base-Base interactions energy: -576.193 where: short stacking energy: -240.487 Base-Backbone interact. energy: -1.713 local terms energy: -248.626511 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -73.862 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -801.202737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.202737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.843015 (E_RNA) where: Base-Base interactions energy: -551.482 where: short stacking energy: -236.778 Base-Backbone interact. energy: -0.801 local terms energy: -251.559738 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -68.769 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -814.791605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.791605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.758893 (E_RNA) where: Base-Base interactions energy: -545.017 where: short stacking energy: -239.563 Base-Backbone interact. energy: -0.564 local terms energy: -270.177700 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -79.101 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -729.947583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.947583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.592708 (E_RNA) where: Base-Base interactions energy: -496.158 where: short stacking energy: -186.087 Base-Backbone interact. energy: -0.992 local terms energy: -233.442064 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -56.450 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -748.389092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.389092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.538189 (E_RNA) where: Base-Base interactions energy: -517.785 where: short stacking energy: -205.647 Base-Backbone interact. energy: -1.530 local terms energy: -232.223072 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -66.747 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -658.789493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.789493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.671727 (E_RNA) where: Base-Base interactions energy: -437.843 where: short stacking energy: -186.527 Base-Backbone interact. energy: 1.743 local terms energy: -223.571761 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -642.762076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.762076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.112240 (E_RNA) where: Base-Base interactions energy: -433.071 where: short stacking energy: -174.956 Base-Backbone interact. energy: 0.550 local terms energy: -211.590766 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -632.451502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.451502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.384088 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -197.167 Base-Backbone interact. energy: -0.556 local terms energy: -204.399652 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -55.230 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -598.431531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.431531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.140625 (E_RNA) where: Base-Base interactions energy: -408.331 where: short stacking energy: -159.668 Base-Backbone interact. energy: 0.859 local terms energy: -191.668639 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -588.394821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.394821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.702049 (E_RNA) where: Base-Base interactions energy: -395.120 where: short stacking energy: -179.148 Base-Backbone interact. energy: -1.049 local terms energy: -193.533227 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -54.260 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -826.315744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.315744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.231613 (E_RNA) where: Base-Base interactions energy: -572.000 where: short stacking energy: -236.965 Base-Backbone interact. energy: -0.676 local terms energy: -255.555828 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -74.813 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -815.774140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.774140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.377679 (E_RNA) where: Base-Base interactions energy: -566.127 where: short stacking energy: -231.648 Base-Backbone interact. energy: -0.875 local terms energy: -249.375635 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -71.805 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -789.736856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.736856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.053604 (E_RNA) where: Base-Base interactions energy: -535.187 where: short stacking energy: -236.478 Base-Backbone interact. energy: -1.388 local terms energy: -254.478464 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -48.945 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -78.042 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -776.377297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.377297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.246861 (E_RNA) where: Base-Base interactions energy: -539.662 where: short stacking energy: -228.574 Base-Backbone interact. energy: -2.377 local terms energy: -237.207268 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -69.397 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -737.117469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.117469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.239605 (E_RNA) where: Base-Base interactions energy: -506.768 where: short stacking energy: -200.775 Base-Backbone interact. energy: -1.469 local terms energy: -230.002712 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -53.986 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -661.413342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.413342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.587079 (E_RNA) where: Base-Base interactions energy: -432.757 where: short stacking energy: -185.346 Base-Backbone interact. energy: -1.249 local terms energy: -229.581340 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -659.937871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.937871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.625034 (E_RNA) where: Base-Base interactions energy: -444.317 where: short stacking energy: -191.673 Base-Backbone interact. energy: -0.969 local terms energy: -216.339061 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -57.391 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -611.152595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.152595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.576121 (E_RNA) where: Base-Base interactions energy: -397.411 where: short stacking energy: -171.044 Base-Backbone interact. energy: 0.364 local terms energy: -217.528878 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -590.822010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.822010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.025545 (E_RNA) where: Base-Base interactions energy: -395.668 where: short stacking energy: -172.503 Base-Backbone interact. energy: 1.650 local terms energy: -200.007515 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -579.331817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.331817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.867222 (E_RNA) where: Base-Base interactions energy: -393.205 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.417 local terms energy: -188.245227 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -54.848 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -817.490187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.490187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.158472 (E_RNA) where: Base-Base interactions energy: -552.581 where: short stacking energy: -242.723 Base-Backbone interact. energy: -0.431 local terms energy: -265.146684 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -76.482 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -798.688274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.688274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.469286 (E_RNA) where: Base-Base interactions energy: -560.167 where: short stacking energy: -226.441 Base-Backbone interact. energy: -1.703 local terms energy: -240.598938 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -72.160 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -776.981939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.981939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.479995 (E_RNA) where: Base-Base interactions energy: -527.442 where: short stacking energy: -225.417 Base-Backbone interact. energy: 0.155 local terms energy: -253.192800 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -67.796 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -798.448565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.448565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.093583 (E_RNA) where: Base-Base interactions energy: -564.623 where: short stacking energy: -230.352 Base-Backbone interact. energy: -0.765 local terms energy: -234.705110 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -66.652 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -742.603921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.603921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.656856 (E_RNA) where: Base-Base interactions energy: -511.335 where: short stacking energy: -203.542 Base-Backbone interact. energy: -0.469 local terms energy: -231.853590 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -58.862 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -659.025954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.025954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.447402 (E_RNA) where: Base-Base interactions energy: -432.379 where: short stacking energy: -189.247 Base-Backbone interact. energy: -0.239 local terms energy: -227.829675 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -645.702716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.702716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.693038 (E_RNA) where: Base-Base interactions energy: -449.917 where: short stacking energy: -186.250 Base-Backbone interact. energy: 1.007 local terms energy: -198.782927 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -633.548480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.548480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.700796 (E_RNA) where: Base-Base interactions energy: -410.627 where: short stacking energy: -178.186 Base-Backbone interact. energy: -1.892 local terms energy: -222.181213 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -61.066 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -575.894158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.894158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.481510 (E_RNA) where: Base-Base interactions energy: -391.267 where: short stacking energy: -166.594 Base-Backbone interact. energy: -1.486 local terms energy: -186.728712 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -586.627783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.627783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.121198 (E_RNA) where: Base-Base interactions energy: -396.388 where: short stacking energy: -177.490 Base-Backbone interact. energy: 0.894 local terms energy: -192.626477 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -823.201224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.201224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.518602 (E_RNA) where: Base-Base interactions energy: -556.607 where: short stacking energy: -234.230 Base-Backbone interact. energy: -0.836 local terms energy: -266.074952 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -78.293 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -803.588318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.588318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.828244 (E_RNA) where: Base-Base interactions energy: -552.690 where: short stacking energy: -235.288 Base-Backbone interact. energy: -1.898 local terms energy: -252.240398 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -55.196 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -71.287 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -762.186042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.186042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.007592 (E_RNA) where: Base-Base interactions energy: -520.263 where: short stacking energy: -217.565 Base-Backbone interact. energy: 1.411 local terms energy: -246.155512 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -64.893 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -766.935102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.935102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.478008 (E_RNA) where: Base-Base interactions energy: -533.055 where: short stacking energy: -218.227 Base-Backbone interact. energy: -0.785 local terms energy: -234.637892 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -67.755 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -748.706266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.706266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.029338 (E_RNA) where: Base-Base interactions energy: -532.641 where: short stacking energy: -205.889 Base-Backbone interact. energy: -1.764 local terms energy: -215.624415 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -58.284 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -642.898137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.898137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.504227 (E_RNA) where: Base-Base interactions energy: -436.617 where: short stacking energy: -196.702 Base-Backbone interact. energy: -0.352 local terms energy: -209.535830 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -641.808750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.808750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.816223 (E_RNA) where: Base-Base interactions energy: -440.228 where: short stacking energy: -185.108 Base-Backbone interact. energy: -0.968 local terms energy: -202.620256 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -53.575 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -625.135450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.135450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.852036 (E_RNA) where: Base-Base interactions energy: -432.419 where: short stacking energy: -185.976 Base-Backbone interact. energy: -0.861 local terms energy: -192.572251 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -55.375 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -603.791688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.791688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.448212 (E_RNA) where: Base-Base interactions energy: -409.743 where: short stacking energy: -169.759 Base-Backbone interact. energy: 0.667 local terms energy: -195.371843 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -589.353029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.353029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.799782 (E_RNA) where: Base-Base interactions energy: -392.795 where: short stacking energy: -173.560 Base-Backbone interact. energy: -1.288 local terms energy: -196.716812 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -819.976762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.976762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.191757 (E_RNA) where: Base-Base interactions energy: -557.789 where: short stacking energy: -239.215 Base-Backbone interact. energy: -0.147 local terms energy: -264.255531 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -78.391 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -784.791780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.791780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.062220 (E_RNA) where: Base-Base interactions energy: -531.128 where: short stacking energy: -230.021 Base-Backbone interact. energy: -0.829 local terms energy: -256.104853 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -783.762432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.762432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.373433 (E_RNA) where: Base-Base interactions energy: -541.816 where: short stacking energy: -227.990 Base-Backbone interact. energy: -0.242 local terms energy: -244.315220 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -73.976 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -754.656957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.656957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.952910 (E_RNA) where: Base-Base interactions energy: -523.541 where: short stacking energy: -214.577 Base-Backbone interact. energy: -0.706 local terms energy: -231.705349 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -67.352 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -741.416782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.416782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.745351 (E_RNA) where: Base-Base interactions energy: -532.170 where: short stacking energy: -214.341 Base-Backbone interact. energy: -0.783 local terms energy: -210.791605 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -65.851 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -651.177930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.177930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.641634 (E_RNA) where: Base-Base interactions energy: -423.838 where: short stacking energy: -191.841 Base-Backbone interact. energy: -0.472 local terms energy: -229.331267 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -60.922 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -637.491594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.491594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.643124 (E_RNA) where: Base-Base interactions energy: -425.161 where: short stacking energy: -182.124 Base-Backbone interact. energy: -0.408 local terms energy: -213.074971 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -55.762 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -630.908310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.908310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.069481 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -176.748 Base-Backbone interact. energy: 0.278 local terms energy: -229.951686 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -595.334266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.334266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.229180 (E_RNA) where: Base-Base interactions energy: -388.270 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.790 local terms energy: -207.168715 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -570.700666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.538330 (E_RNA) where: Base-Base interactions energy: -382.371 where: short stacking energy: -161.136 Base-Backbone interact. energy: -1.280 local terms energy: -189.887296 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -829.645916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.645916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.966028 (E_RNA) where: Base-Base interactions energy: -568.702 where: short stacking energy: -245.261 Base-Backbone interact. energy: -1.042 local terms energy: -261.222726 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -71.449 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -799.060327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.060327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.706343 (E_RNA) where: Base-Base interactions energy: -552.378 where: short stacking energy: -245.670 Base-Backbone interact. energy: -1.054 local terms energy: -246.274731 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -77.806 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -777.024627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.024627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.907554 (E_RNA) where: Base-Base interactions energy: -531.497 where: short stacking energy: -226.132 Base-Backbone interact. energy: -1.617 local terms energy: -247.793210 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -73.982 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -777.725343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.725343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.884138 (E_RNA) where: Base-Base interactions energy: -534.214 where: short stacking energy: -232.905 Base-Backbone interact. energy: -1.226 local terms energy: -243.444612 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -75.281 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -760.173923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.173923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.727106 (E_RNA) where: Base-Base interactions energy: -536.178 where: short stacking energy: -217.380 Base-Backbone interact. energy: -1.050 local terms energy: -224.498591 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -68.235 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -661.110076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.110076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.632815 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -200.350 Base-Backbone interact. energy: -1.408 local terms energy: -234.510314 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -62.559 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -649.568486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.568486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.706222 (E_RNA) where: Base-Base interactions energy: -438.479 where: short stacking energy: -199.494 Base-Backbone interact. energy: 0.798 local terms energy: -213.025745 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -59.663 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -618.965080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.965080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.838954 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -177.807 Base-Backbone interact. energy: -1.244 local terms energy: -198.874909 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -629.858796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.858796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.717959 (E_RNA) where: Base-Base interactions energy: -433.452 where: short stacking energy: -185.225 Base-Backbone interact. energy: 4.091 local terms energy: -203.356496 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -56.921 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -581.221790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.221790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.450299 (E_RNA) where: Base-Base interactions energy: -396.256 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.661 local terms energy: -185.533274 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -822.751449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.751449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.378196 (E_RNA) where: Base-Base interactions energy: -567.677 where: short stacking energy: -238.371 Base-Backbone interact. energy: -0.496 local terms energy: -255.204922 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -73.476 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -808.349269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.349269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.016258 (E_RNA) where: Base-Base interactions energy: -556.063 where: short stacking energy: -232.419 Base-Backbone interact. energy: -0.322 local terms energy: -252.631010 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -79.110 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -769.985512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.985512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.792418 (E_RNA) where: Base-Base interactions energy: -530.855 where: short stacking energy: -229.811 Base-Backbone interact. energy: -0.466 local terms energy: -239.470490 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -74.797 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -762.686459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.686459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.707500 (E_RNA) where: Base-Base interactions energy: -508.433 where: short stacking energy: -224.695 Base-Backbone interact. energy: -1.396 local terms energy: -254.878466 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -766.558408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.558408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.506852 (E_RNA) where: Base-Base interactions energy: -539.409 where: short stacking energy: -216.423 Base-Backbone interact. energy: 0.182 local terms energy: -229.280261 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -69.705 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -677.356200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.356200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.535394 (E_RNA) where: Base-Base interactions energy: -461.139 where: short stacking energy: -190.628 Base-Backbone interact. energy: 2.266 local terms energy: -219.662093 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -53.452 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -632.742594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.742594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.825485 (E_RNA) where: Base-Base interactions energy: -429.975 where: short stacking energy: -197.784 Base-Backbone interact. energy: 0.423 local terms energy: -206.273412 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -629.085483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.085483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.051154 (E_RNA) where: Base-Base interactions energy: -418.241 where: short stacking energy: -180.097 Base-Backbone interact. energy: 0.014 local terms energy: -212.824110 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -61.352 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -603.474034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.474034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.555704 (E_RNA) where: Base-Base interactions energy: -405.621 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.688 local terms energy: -200.246469 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -588.818483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.818483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.731141 (E_RNA) where: Base-Base interactions energy: -390.564 where: short stacking energy: -158.511 Base-Backbone interact. energy: 0.004 local terms energy: -199.171259 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -812.762131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.762131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.467898 (E_RNA) where: Base-Base interactions energy: -563.381 where: short stacking energy: -236.666 Base-Backbone interact. energy: -4.045 local terms energy: -247.041740 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -73.853 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -811.122168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.122168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.710029 (E_RNA) where: Base-Base interactions energy: -566.531 where: short stacking energy: -247.598 Base-Backbone interact. energy: 3.596 local terms energy: -250.774889 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -76.174 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -784.795037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.795037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.377789 (E_RNA) where: Base-Base interactions energy: -547.916 where: short stacking energy: -218.831 Base-Backbone interact. energy: -0.666 local terms energy: -236.795448 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -65.597 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -791.184757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.184757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.589173 (E_RNA) where: Base-Base interactions energy: -538.290 where: short stacking energy: -231.640 Base-Backbone interact. energy: -0.759 local terms energy: -253.539728 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -80.370 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -717.874360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.874360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.929223 (E_RNA) where: Base-Base interactions energy: -483.593 where: short stacking energy: -202.459 Base-Backbone interact. energy: -1.458 local terms energy: -237.878095 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -69.368 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -666.204712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.204712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.375092 (E_RNA) where: Base-Base interactions energy: -454.686 where: short stacking energy: -184.831 Base-Backbone interact. energy: -1.460 local terms energy: -211.228495 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -56.497 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -642.788059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.788059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.191499 (E_RNA) where: Base-Base interactions energy: -445.114 where: short stacking energy: -194.201 Base-Backbone interact. energy: -0.276 local terms energy: -200.801526 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -54.652 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -615.014107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.014107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.042273 (E_RNA) where: Base-Base interactions energy: -404.600 where: short stacking energy: -168.541 Base-Backbone interact. energy: -1.054 local terms energy: -212.388789 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -53.762 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -601.860542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.860542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.451859 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -176.503 Base-Backbone interact. energy: -0.782 local terms energy: -200.184983 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -570.568561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.568561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.767216 (E_RNA) where: Base-Base interactions energy: -383.922 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.595 local terms energy: -191.249617 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -827.719410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.719410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.098497 (E_RNA) where: Base-Base interactions energy: -549.686 where: short stacking energy: -239.651 Base-Backbone interact. energy: 0.448 local terms energy: -279.860173 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -44.680 tors. eta vs tors. theta energy: -78.825 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -815.955451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.955451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.968160 (E_RNA) where: Base-Base interactions energy: -558.029 where: short stacking energy: -233.768 Base-Backbone interact. energy: -2.610 local terms energy: -257.329341 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -75.736 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -795.084418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.084418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.642286 (E_RNA) where: Base-Base interactions energy: -554.696 where: short stacking energy: -245.628 Base-Backbone interact. energy: 2.157 local terms energy: -244.103744 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -75.634 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -776.107347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.107347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.327880 (E_RNA) where: Base-Base interactions energy: -527.779 where: short stacking energy: -225.581 Base-Backbone interact. energy: -2.200 local terms energy: -250.348824 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -68.983 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -698.332888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.332888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.372871 (E_RNA) where: Base-Base interactions energy: -471.699 where: short stacking energy: -212.291 Base-Backbone interact. energy: -1.913 local terms energy: -225.761152 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -58.085 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -680.350827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.350827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.379950 (E_RNA) where: Base-Base interactions energy: -453.484 where: short stacking energy: -190.460 Base-Backbone interact. energy: -0.376 local terms energy: -228.520070 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -63.205 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -622.475950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.475950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.899981 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -191.217 Base-Backbone interact. energy: -0.633 local terms energy: -204.612664 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -58.885 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -614.258807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.258807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.831874 (E_RNA) where: Base-Base interactions energy: -422.356 where: short stacking energy: -195.647 Base-Backbone interact. energy: -0.981 local terms energy: -195.494550 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -54.111 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -578.979283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.979283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.748248 (E_RNA) where: Base-Base interactions energy: -396.458 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.910 local terms energy: -183.381070 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -585.828340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.828340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.644622 (E_RNA) where: Base-Base interactions energy: -385.932 where: short stacking energy: -169.265 Base-Backbone interact. energy: -1.019 local terms energy: -199.693751 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -832.898479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.898479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.025501 (E_RNA) where: Base-Base interactions energy: -561.990 where: short stacking energy: -243.310 Base-Backbone interact. energy: -1.225 local terms energy: -270.810631 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -78.099 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -808.537597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.537597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.007074 (E_RNA) where: Base-Base interactions energy: -563.640 where: short stacking energy: -237.032 Base-Backbone interact. energy: -1.248 local terms energy: -245.118981 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -77.737 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -793.311884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.311884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.376962 (E_RNA) where: Base-Base interactions energy: -551.611 where: short stacking energy: -232.184 Base-Backbone interact. energy: -1.667 local terms energy: -241.098913 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -73.634 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -787.014611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.014611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.996151 (E_RNA) where: Base-Base interactions energy: -547.804 where: short stacking energy: -228.798 Base-Backbone interact. energy: -0.599 local terms energy: -239.592355 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -72.582 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -719.357055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.357055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.658602 (E_RNA) where: Base-Base interactions energy: -514.602 where: short stacking energy: -208.614 Base-Backbone interact. energy: 0.039 local terms energy: -207.095321 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -63.621 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -672.335467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.335467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.049664 (E_RNA) where: Base-Base interactions energy: -461.192 where: short stacking energy: -198.484 Base-Backbone interact. energy: -0.095 local terms energy: -212.762482 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -59.829 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -654.255676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.255676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.434762 (E_RNA) where: Base-Base interactions energy: -440.990 where: short stacking energy: -195.495 Base-Backbone interact. energy: -0.104 local terms energy: -216.340906 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -624.930796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.930796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.864171 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -190.308 Base-Backbone interact. energy: -0.315 local terms energy: -202.209064 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -611.955401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.955401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.518718 (E_RNA) where: Base-Base interactions energy: -411.972 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.682 local terms energy: -200.864648 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -587.273155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.273155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.425395 (E_RNA) where: Base-Base interactions energy: -380.862 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.444 local terms energy: -208.118989 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -836.358333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.358333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.616305 (E_RNA) where: Base-Base interactions energy: -569.576 where: short stacking energy: -238.434 Base-Backbone interact. energy: -0.454 local terms energy: -268.586726 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -83.236 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -815.113583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.113583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.962199 (E_RNA) where: Base-Base interactions energy: -561.882 where: short stacking energy: -228.250 Base-Backbone interact. energy: -0.135 local terms energy: -254.945123 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -79.383 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -791.667596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.667596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.521073 (E_RNA) where: Base-Base interactions energy: -538.924 where: short stacking energy: -236.512 Base-Backbone interact. energy: -0.580 local terms energy: -255.016611 where: bonds (distance) C4'-P energy: -57.195 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -70.520 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -766.558628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.558628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.829020 (E_RNA) where: Base-Base interactions energy: -530.249 where: short stacking energy: -223.988 Base-Backbone interact. energy: 1.868 local terms energy: -239.447784 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -68.831 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -695.706312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.706312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.665542 (E_RNA) where: Base-Base interactions energy: -464.718 where: short stacking energy: -200.052 Base-Backbone interact. energy: -0.813 local terms energy: -232.135133 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -61.063 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -679.648226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.648226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.647935 (E_RNA) where: Base-Base interactions energy: -471.760 where: short stacking energy: -206.246 Base-Backbone interact. energy: -1.192 local terms energy: -209.696583 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -64.346 Dist. restrs. and SS energy: 3.000 (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: 84 Temperature: 1.200000 Total energy: -656.991357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.991357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.247211 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -196.100 Base-Backbone interact. energy: -0.513 local terms energy: -222.250229 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -58.622 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -625.301318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.301318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.371095 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -182.966 Base-Backbone interact. energy: -1.115 local terms energy: -190.825812 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -53.926 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -622.304347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.304347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.207012 (E_RNA) where: Base-Base interactions energy: -415.155 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.224 local terms energy: -208.827608 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -53.741 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -599.480734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.480734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.239958 (E_RNA) where: Base-Base interactions energy: -407.917 where: short stacking energy: -177.112 Base-Backbone interact. energy: -1.530 local terms energy: -190.792234 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -52.917 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -819.298446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.298446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.228402 (E_RNA) where: Base-Base interactions energy: -577.673 where: short stacking energy: -236.548 Base-Backbone interact. energy: -0.027 local terms energy: -244.528264 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -75.280 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -834.151215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.151215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.621258 (E_RNA) where: Base-Base interactions energy: -556.644 where: short stacking energy: -234.735 Base-Backbone interact. energy: -0.639 local terms energy: -279.338969 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -82.788 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -804.566694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.566694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.333234 (E_RNA) where: Base-Base interactions energy: -550.858 where: short stacking energy: -237.864 Base-Backbone interact. energy: -0.886 local terms energy: -254.588778 where: bonds (distance) C4'-P energy: -53.076 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -75.887 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -768.285051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.285051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.635734 (E_RNA) where: Base-Base interactions energy: -524.969 where: short stacking energy: -213.848 Base-Backbone interact. energy: 0.348 local terms energy: -245.014698 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -71.033 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -681.823034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.823034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.931356 (E_RNA) where: Base-Base interactions energy: -451.385 where: short stacking energy: -198.926 Base-Backbone interact. energy: -2.318 local terms energy: -229.227637 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -669.262757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.262757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.192778 (E_RNA) where: Base-Base interactions energy: -443.954 where: short stacking energy: -188.442 Base-Backbone interact. energy: -0.386 local terms energy: -227.853636 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -56.581 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -630.196614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.196614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.598641 (E_RNA) where: Base-Base interactions energy: -416.805 where: short stacking energy: -171.538 Base-Backbone interact. energy: -2.659 local terms energy: -213.134267 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -616.578195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.578195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.017050 (E_RNA) where: Base-Base interactions energy: -420.543 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.523 local terms energy: -196.951075 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -612.859121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.859121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.095304 (E_RNA) where: Base-Base interactions energy: -417.837 where: short stacking energy: -175.183 Base-Backbone interact. energy: 1.062 local terms energy: -199.319756 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -588.992227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.412238 (E_RNA) where: Base-Base interactions energy: -397.137 where: short stacking energy: -179.978 Base-Backbone interact. energy: 1.751 local terms energy: -196.026186 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -825.941081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.941081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.332868 (E_RNA) where: Base-Base interactions energy: -578.375 where: short stacking energy: -242.424 Base-Backbone interact. energy: -0.246 local terms energy: -248.712007 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -819.882189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.882189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.020397 (E_RNA) where: Base-Base interactions energy: -554.204 where: short stacking energy: -249.180 Base-Backbone interact. energy: -1.357 local terms energy: -265.459793 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -78.262 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -801.004595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.004595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.951426 (E_RNA) where: Base-Base interactions energy: -549.950 where: short stacking energy: -240.634 Base-Backbone interact. energy: -0.718 local terms energy: -252.283234 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -79.558 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -765.402009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.402009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.831868 (E_RNA) where: Base-Base interactions energy: -514.277 where: short stacking energy: -216.166 Base-Backbone interact. energy: -0.575 local terms energy: -250.980275 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -67.891 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -668.297999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.297999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.501893 (E_RNA) where: Base-Base interactions energy: -452.772 where: short stacking energy: -193.821 Base-Backbone interact. energy: -1.834 local terms energy: -215.895625 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -63.836 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -663.090627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.090627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.255189 (E_RNA) where: Base-Base interactions energy: -432.627 where: short stacking energy: -201.204 Base-Backbone interact. energy: 0.102 local terms energy: -232.729426 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -59.312 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -636.808063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.808063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.846869 (E_RNA) where: Base-Base interactions energy: -413.645 where: short stacking energy: -189.027 Base-Backbone interact. energy: -0.553 local terms energy: -225.648707 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -53.659 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -618.374775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.374775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.147774 (E_RNA) where: Base-Base interactions energy: -404.927 where: short stacking energy: -167.286 Base-Backbone interact. energy: 0.326 local terms energy: -215.546596 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -54.100 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -592.862657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.862657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.444832 (E_RNA) where: Base-Base interactions energy: -407.070 where: short stacking energy: -164.462 Base-Backbone interact. energy: -1.192 local terms energy: -186.183722 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -592.271418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.271418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.074586 (E_RNA) where: Base-Base interactions energy: -410.965 where: short stacking energy: -169.417 Base-Backbone interact. energy: -1.028 local terms energy: -182.081963 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -53.179 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -822.513547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.513547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.452274 (E_RNA) where: Base-Base interactions energy: -560.539 where: short stacking energy: -236.161 Base-Backbone interact. energy: -0.846 local terms energy: -263.067364 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -76.627 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -827.294033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.294033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.902903 (E_RNA) where: Base-Base interactions energy: -576.618 where: short stacking energy: -251.052 Base-Backbone interact. energy: -0.728 local terms energy: -251.556717 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -76.825 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -793.343873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.343873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.775912 (E_RNA) where: Base-Base interactions energy: -544.518 where: short stacking energy: -218.920 Base-Backbone interact. energy: -0.699 local terms energy: -249.558361 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -70.471 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -778.788419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.788419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.222893 (E_RNA) where: Base-Base interactions energy: -525.947 where: short stacking energy: -206.214 Base-Backbone interact. energy: -0.725 local terms energy: -252.551429 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -67.830 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -689.435043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.435043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.993863 (E_RNA) where: Base-Base interactions energy: -453.709 where: short stacking energy: -201.078 Base-Backbone interact. energy: -0.404 local terms energy: -237.880286 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -63.014 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -634.429348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.429348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.476563 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -204.790 Base-Backbone interact. energy: 1.553 local terms energy: -204.629127 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -54.587 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -659.919896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.919896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.026696 (E_RNA) where: Base-Base interactions energy: -435.700 where: short stacking energy: -197.630 Base-Backbone interact. energy: -0.166 local terms energy: -226.160508 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -59.481 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -628.286402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.286402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.593949 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -181.424 Base-Backbone interact. energy: -0.185 local terms energy: -202.966694 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -57.118 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -606.207287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.207287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.988424 (E_RNA) where: Base-Base interactions energy: -407.697 where: short stacking energy: -171.119 Base-Backbone interact. energy: -1.492 local terms energy: -198.799995 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -587.369870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.369870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.010356 (E_RNA) where: Base-Base interactions energy: -399.648 where: short stacking energy: -172.170 Base-Backbone interact. energy: 0.174 local terms energy: -189.536038 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -822.945131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.945131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.962953 (E_RNA) where: Base-Base interactions energy: -579.259 where: short stacking energy: -236.239 Base-Backbone interact. energy: -0.483 local terms energy: -245.220671 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -74.492 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -825.541023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.541023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.781488 (E_RNA) where: Base-Base interactions energy: -561.397 where: short stacking energy: -238.723 Base-Backbone interact. energy: -2.190 local terms energy: -264.193821 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -70.961 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -793.039232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.039232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.336961 (E_RNA) where: Base-Base interactions energy: -546.183 where: short stacking energy: -243.072 Base-Backbone interact. energy: -0.041 local terms energy: -249.113010 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -72.799 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -789.853229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.853229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.572565 (E_RNA) where: Base-Base interactions energy: -549.251 where: short stacking energy: -241.908 Base-Backbone interact. energy: -0.725 local terms energy: -241.596281 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -77.906 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -693.561275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.561275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.098302 (E_RNA) where: Base-Base interactions energy: -462.023 where: short stacking energy: -205.993 Base-Backbone interact. energy: -1.271 local terms energy: -232.804438 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -64.286 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -659.989325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.989325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.333435 (E_RNA) where: Base-Base interactions energy: -440.323 where: short stacking energy: -206.384 Base-Backbone interact. energy: 4.170 local terms energy: -225.180006 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -70.569 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -633.175750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.175750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.595012 (E_RNA) where: Base-Base interactions energy: -422.578 where: short stacking energy: -173.860 Base-Backbone interact. energy: -1.222 local terms energy: -210.794567 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -634.127388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.127388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.889403 (E_RNA) where: Base-Base interactions energy: -420.317 where: short stacking energy: -181.833 Base-Backbone interact. energy: 2.608 local terms energy: -219.180488 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -63.143 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -612.170709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.170709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.121240 (E_RNA) where: Base-Base interactions energy: -417.256 where: short stacking energy: -193.771 Base-Backbone interact. energy: -0.043 local terms energy: -196.822622 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -59.639 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -585.348453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.348453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.184038 (E_RNA) where: Base-Base interactions energy: -401.898 where: short stacking energy: -186.427 Base-Backbone interact. energy: -0.384 local terms energy: -184.901690 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -828.513022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.513022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.648644 (E_RNA) where: Base-Base interactions energy: -561.479 where: short stacking energy: -246.960 Base-Backbone interact. energy: -1.226 local terms energy: -267.943945 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -78.711 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -812.166592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.166592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.166622 (E_RNA) where: Base-Base interactions energy: -562.275 where: short stacking energy: -238.412 Base-Backbone interact. energy: -0.057 local terms energy: -251.834927 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -73.344 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -783.549358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.549358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.247629 (E_RNA) where: Base-Base interactions energy: -546.507 where: short stacking energy: -233.044 Base-Backbone interact. energy: -1.371 local terms energy: -238.369140 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -775.431553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.431553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.157986 (E_RNA) where: Base-Base interactions energy: -525.839 where: short stacking energy: -232.562 Base-Backbone interact. energy: -0.422 local terms energy: -250.897033 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -73.225 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -696.710606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.710606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.606181 (E_RNA) where: Base-Base interactions energy: -468.374 where: short stacking energy: -213.569 Base-Backbone interact. energy: 1.385 local terms energy: -230.616802 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -66.676 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -655.880976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.880976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.137222 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -183.377 Base-Backbone interact. energy: -0.621 local terms energy: -228.400114 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -61.473 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -635.535889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.535889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.464133 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -182.288 Base-Backbone interact. energy: -0.571 local terms energy: -213.861004 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -628.338858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.338858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.789890 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -172.262 Base-Backbone interact. energy: -0.243 local terms energy: -210.916982 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -58.033 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -635.691845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.691845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.140846 (E_RNA) where: Base-Base interactions energy: -416.439 where: short stacking energy: -180.455 Base-Backbone interact. energy: -0.026 local terms energy: -221.676421 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -56.166 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -589.289054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.289054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.933233 (E_RNA) where: Base-Base interactions energy: -392.715 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.334 local terms energy: -197.884572 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -55.437 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -834.634838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.634838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.901124 (E_RNA) where: Base-Base interactions energy: -562.650 where: short stacking energy: -241.009 Base-Backbone interact. energy: -0.972 local terms energy: -273.278826 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -57.460 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -82.026 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -809.910848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.910848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.754284 (E_RNA) where: Base-Base interactions energy: -560.336 where: short stacking energy: -240.903 Base-Backbone interact. energy: -0.443 local terms energy: -249.975140 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -78.419 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -777.067060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.067060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.004461 (E_RNA) where: Base-Base interactions energy: -528.933 where: short stacking energy: -227.820 Base-Backbone interact. energy: -0.379 local terms energy: -249.692058 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -72.779 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -762.331653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.331653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.224239 (E_RNA) where: Base-Base interactions energy: -520.931 where: short stacking energy: -219.189 Base-Backbone interact. energy: -0.478 local terms energy: -243.814575 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -66.802 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -671.023796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.023796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.711588 (E_RNA) where: Base-Base interactions energy: -447.917 where: short stacking energy: -201.478 Base-Backbone interact. energy: -0.230 local terms energy: -225.564946 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -55.608 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -675.346642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.346642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.660189 (E_RNA) where: Base-Base interactions energy: -447.303 where: short stacking energy: -187.225 Base-Backbone interact. energy: -0.608 local terms energy: -228.748944 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -58.800 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -631.998049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.998049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.337890 (E_RNA) where: Base-Base interactions energy: -435.538 where: short stacking energy: -187.685 Base-Backbone interact. energy: -0.885 local terms energy: -195.915136 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -634.374857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.374857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.049765 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -192.957 Base-Backbone interact. energy: -0.186 local terms energy: -209.849993 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -58.292 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -614.955493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.955493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.149688 (E_RNA) where: Base-Base interactions energy: -406.150 where: short stacking energy: -178.965 Base-Backbone interact. energy: -0.852 local terms energy: -210.148348 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -584.308618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.308618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.036566 (E_RNA) where: Base-Base interactions energy: -387.250 where: short stacking energy: -172.218 Base-Backbone interact. energy: 3.712 local terms energy: -202.498239 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -818.295592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.295592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.904051 (E_RNA) where: Base-Base interactions energy: -557.942 where: short stacking energy: -242.153 Base-Backbone interact. energy: -0.329 local terms energy: -263.633309 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -77.147 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -792.424532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.424532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.295461 (E_RNA) where: Base-Base interactions energy: -546.421 where: short stacking energy: -209.692 Base-Backbone interact. energy: 0.080 local terms energy: -246.953942 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -67.685 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -777.029535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.029535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.463918 (E_RNA) where: Base-Base interactions energy: -535.046 where: short stacking energy: -211.910 Base-Backbone interact. energy: 0.376 local terms energy: -245.793733 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -65.379 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -773.995051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.995051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.046567 (E_RNA) where: Base-Base interactions energy: -530.709 where: short stacking energy: -215.089 Base-Backbone interact. energy: -0.994 local terms energy: -244.343521 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -71.584 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -681.890670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.890670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.448917 (E_RNA) where: Base-Base interactions energy: -453.370 where: short stacking energy: -197.973 Base-Backbone interact. energy: -2.138 local terms energy: -229.941167 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -62.114 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -678.319304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.319304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.764060 (E_RNA) where: Base-Base interactions energy: -453.272 where: short stacking energy: -200.927 Base-Backbone interact. energy: -0.421 local terms energy: -226.070895 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -64.470 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -644.665246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.665246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.473084 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -187.014 Base-Backbone interact. energy: -0.190 local terms energy: -213.094354 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -56.788 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -632.251361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.251361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.374407 (E_RNA) where: Base-Base interactions energy: -432.432 where: short stacking energy: -195.348 Base-Backbone interact. energy: 1.694 local terms energy: -203.636654 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -613.471592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.471592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.107590 (E_RNA) where: Base-Base interactions energy: -408.488 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.229 local terms energy: -205.391061 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -572.478282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.478282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.046738 (E_RNA) where: Base-Base interactions energy: -403.859 where: short stacking energy: -178.645 Base-Backbone interact. energy: -1.333 local terms energy: -170.855415 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -838.037297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.037297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.406220 (E_RNA) where: Base-Base interactions energy: -573.417 where: short stacking energy: -242.836 Base-Backbone interact. energy: -0.343 local terms energy: -265.646150 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -75.846 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -807.862479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.862479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.066069 (E_RNA) where: Base-Base interactions energy: -557.768 where: short stacking energy: -231.579 Base-Backbone interact. energy: -0.254 local terms energy: -251.044110 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -79.589 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -773.099435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.099435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.458727 (E_RNA) where: Base-Base interactions energy: -528.828 where: short stacking energy: -209.562 Base-Backbone interact. energy: -0.612 local terms energy: -245.019664 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -68.521 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -762.742112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.742112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.906342 (E_RNA) where: Base-Base interactions energy: -510.522 where: short stacking energy: -201.715 Base-Backbone interact. energy: -0.999 local terms energy: -253.385005 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -69.277 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -687.838855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.838855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.769443 (E_RNA) where: Base-Base interactions energy: -458.588 where: short stacking energy: -199.086 Base-Backbone interact. energy: -0.768 local terms energy: -229.413517 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -70.911 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -657.388390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.388390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.990473 (E_RNA) where: Base-Base interactions energy: -440.033 where: short stacking energy: -184.424 Base-Backbone interact. energy: -0.471 local terms energy: -218.486951 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -55.434 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -637.553902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.553902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.453318 (E_RNA) where: Base-Base interactions energy: -418.444 where: short stacking energy: -192.657 Base-Backbone interact. energy: 0.385 local terms energy: -221.395078 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -55.770 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -630.943566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.943566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.438671 (E_RNA) where: Base-Base interactions energy: -430.230 where: short stacking energy: -193.212 Base-Backbone interact. energy: 0.499 local terms energy: -201.707537 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -54.494 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -611.928749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.928749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.827555 (E_RNA) where: Base-Base interactions energy: -401.954 where: short stacking energy: -189.837 Base-Backbone interact. energy: -0.281 local terms energy: -211.592672 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -54.546 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -592.477033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.477033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.369706 (E_RNA) where: Base-Base interactions energy: -394.369 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.609 local terms energy: -200.392485 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -820.516965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.516965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.646238 (E_RNA) where: Base-Base interactions energy: -562.142 where: short stacking energy: -230.381 Base-Backbone interact. energy: -0.780 local terms energy: -258.724823 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -76.881 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -817.993554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.993554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.682356 (E_RNA) where: Base-Base interactions energy: -557.938 where: short stacking energy: -248.518 Base-Backbone interact. energy: -0.562 local terms energy: -262.181948 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -81.266 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -769.666473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.666473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.266170 (E_RNA) where: Base-Base interactions energy: -519.058 where: short stacking energy: -219.249 Base-Backbone interact. energy: -1.996 local terms energy: -250.212331 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -68.711 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -754.363001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.363001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.239087 (E_RNA) where: Base-Base interactions energy: -520.252 where: short stacking energy: -226.811 Base-Backbone interact. energy: -1.030 local terms energy: -233.956741 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -67.082 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -687.228017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.228017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.211642 (E_RNA) where: Base-Base interactions energy: -452.853 where: short stacking energy: -208.708 Base-Backbone interact. energy: -0.563 local terms energy: -234.795815 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -70.593 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -654.514011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.514011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.402001 (E_RNA) where: Base-Base interactions energy: -448.661 where: short stacking energy: -183.690 Base-Backbone interact. energy: 0.375 local terms energy: -207.115959 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -639.082843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.082843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.597135 (E_RNA) where: Base-Base interactions energy: -431.850 where: short stacking energy: -181.131 Base-Backbone interact. energy: -0.113 local terms energy: -208.634179 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -54.731 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -615.180795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.180795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.817827 (E_RNA) where: Base-Base interactions energy: -411.884 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.663 local terms energy: -205.270907 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -58.009 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -590.507062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.292661 (E_RNA) where: Base-Base interactions energy: -403.885 where: short stacking energy: -182.654 Base-Backbone interact. energy: -1.084 local terms energy: -189.323426 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -576.827151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.827151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.039215 (E_RNA) where: Base-Base interactions energy: -391.667 where: short stacking energy: -161.576 Base-Backbone interact. energy: 1.040 local terms energy: -188.412690 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -829.328967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.328967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.537578 (E_RNA) where: Base-Base interactions energy: -554.752 where: short stacking energy: -227.548 Base-Backbone interact. energy: -1.405 local terms energy: -275.380097 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -80.586 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -810.404353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.404353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.545931 (E_RNA) where: Base-Base interactions energy: -555.463 where: short stacking energy: -238.048 Base-Backbone interact. energy: -0.097 local terms energy: -256.986017 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -77.256 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -771.396239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.396239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.654388 (E_RNA) where: Base-Base interactions energy: -535.982 where: short stacking energy: -219.900 Base-Backbone interact. energy: 2.495 local terms energy: -240.167880 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -67.742 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -747.593708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.593708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.793404 (E_RNA) where: Base-Base interactions energy: -522.879 where: short stacking energy: -217.263 Base-Backbone interact. energy: -0.174 local terms energy: -226.740596 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -68.285 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -668.807498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.807498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.410940 (E_RNA) where: Base-Base interactions energy: -452.231 where: short stacking energy: -207.119 Base-Backbone interact. energy: -0.211 local terms energy: -218.968402 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -64.377 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -646.846963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.846963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.969515 (E_RNA) where: Base-Base interactions energy: -435.992 where: short stacking energy: -189.305 Base-Backbone interact. energy: -1.427 local terms energy: -211.550462 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -639.287257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.287257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.700187 (E_RNA) where: Base-Base interactions energy: -422.364 where: short stacking energy: -186.035 Base-Backbone interact. energy: -0.507 local terms energy: -217.828865 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -632.299784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.299784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.075754 (E_RNA) where: Base-Base interactions energy: -425.107 where: short stacking energy: -184.772 Base-Backbone interact. energy: -0.679 local terms energy: -210.288969 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -53.768 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -589.920848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.920848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.022900 (E_RNA) where: Base-Base interactions energy: -394.698 where: short stacking energy: -166.837 Base-Backbone interact. energy: 1.193 local terms energy: -199.517691 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -595.371897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.371897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.187827 (E_RNA) where: Base-Base interactions energy: -404.370 where: short stacking energy: -171.667 Base-Backbone interact. energy: -0.558 local terms energy: -194.260256 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -824.392103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.392103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.567999 (E_RNA) where: Base-Base interactions energy: -552.899 where: short stacking energy: -245.162 Base-Backbone interact. energy: -0.661 local terms energy: -273.007554 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -79.999 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -820.818028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.818028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.007449 (E_RNA) where: Base-Base interactions energy: -555.243 where: short stacking energy: -244.629 Base-Backbone interact. energy: -0.111 local terms energy: -267.653031 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -82.593 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -786.192491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.192491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.331562 (E_RNA) where: Base-Base interactions energy: -535.001 where: short stacking energy: -220.928 Base-Backbone interact. energy: 0.899 local terms energy: -254.229736 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -75.637 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -767.186620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.186620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.034158 (E_RNA) where: Base-Base interactions energy: -533.430 where: short stacking energy: -211.265 Base-Backbone interact. energy: 1.453 local terms energy: -237.057839 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -61.523 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -668.203840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.203840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.734830 (E_RNA) where: Base-Base interactions energy: -439.552 where: short stacking energy: -187.746 Base-Backbone interact. energy: -0.387 local terms energy: -229.795765 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -60.940 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -624.184528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.184528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.733732 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -175.625 Base-Backbone interact. energy: -3.102 local terms energy: -205.615004 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -627.411621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.411621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.920507 (E_RNA) where: Base-Base interactions energy: -414.982 where: short stacking energy: -175.764 Base-Backbone interact. energy: -0.363 local terms energy: -213.575737 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -52.840 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -635.116680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.116680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.471634 (E_RNA) where: Base-Base interactions energy: -423.499 where: short stacking energy: -180.303 Base-Backbone interact. energy: -1.224 local terms energy: -212.748594 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -53.084 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -597.386570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.386570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640991 (E_RNA) where: Base-Base interactions energy: -404.275 where: short stacking energy: -172.259 Base-Backbone interact. energy: -0.338 local terms energy: -197.028186 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -604.077766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.077766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.163412 (E_RNA) where: Base-Base interactions energy: -411.038 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.603 local terms energy: -194.523004 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -54.421 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -817.303881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.303881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.783280 (E_RNA) where: Base-Base interactions energy: -568.939 where: short stacking energy: -233.511 Base-Backbone interact. energy: -0.016 local terms energy: -250.828973 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -79.212 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -823.023923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.023923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.673330 (E_RNA) where: Base-Base interactions energy: -550.347 where: short stacking energy: -228.783 Base-Backbone interact. energy: -0.489 local terms energy: -273.837381 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -79.580 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -786.082840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.082840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.176613 (E_RNA) where: Base-Base interactions energy: -536.497 where: short stacking energy: -216.404 Base-Backbone interact. energy: -2.235 local terms energy: -250.443757 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -73.252 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -772.776400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.776400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.965098 (E_RNA) where: Base-Base interactions energy: -527.119 where: short stacking energy: -218.346 Base-Backbone interact. energy: -0.245 local terms energy: -247.601019 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -67.182 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -664.033650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.033650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.585416 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -181.885 Base-Backbone interact. energy: -0.498 local terms energy: -223.874648 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -59.012 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -653.238849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.238849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.514039 (E_RNA) where: Base-Base interactions energy: -438.875 where: short stacking energy: -181.720 Base-Backbone interact. energy: 1.277 local terms energy: -216.916282 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -639.412541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.412541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.500449 (E_RNA) where: Base-Base interactions energy: -425.972 where: short stacking energy: -187.426 Base-Backbone interact. energy: -0.167 local terms energy: -214.361567 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -59.160 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -618.160391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.160391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.016927 (E_RNA) where: Base-Base interactions energy: -410.542 where: short stacking energy: -169.564 Base-Backbone interact. energy: -1.089 local terms energy: -207.385792 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -59.503 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -604.219400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.219400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.497334 (E_RNA) where: Base-Base interactions energy: -396.896 where: short stacking energy: -167.308 Base-Backbone interact. energy: 0.715 local terms energy: -210.315913 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -52.987 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -583.358436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.358436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.286762 (E_RNA) where: Base-Base interactions energy: -401.487 where: short stacking energy: -176.057 Base-Backbone interact. energy: 1.289 local terms energy: -189.088779 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -53.458 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -820.480117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.480117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.312675 (E_RNA) where: Base-Base interactions energy: -551.924 where: short stacking energy: -238.694 Base-Backbone interact. energy: -0.688 local terms energy: -270.700482 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -76.512 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -826.691973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.691973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.806689 (E_RNA) where: Base-Base interactions energy: -575.414 where: short stacking energy: -242.089 Base-Backbone interact. energy: -0.715 local terms energy: -251.677907 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -59.055 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -80.370 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -780.490601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.490601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.203493 (E_RNA) where: Base-Base interactions energy: -534.310 where: short stacking energy: -232.839 Base-Backbone interact. energy: -0.971 local terms energy: -246.922484 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -74.669 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -771.538024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.538024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.946832 (E_RNA) where: Base-Base interactions energy: -527.829 where: short stacking energy: -222.296 Base-Backbone interact. energy: -0.089 local terms energy: -246.028783 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -69.747 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -667.372623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.372623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.585903 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -195.444 Base-Backbone interact. energy: -0.789 local terms energy: -236.090610 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -54.649 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -640.378387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.378387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.951146 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -177.795 Base-Backbone interact. energy: 0.057 local terms energy: -218.901831 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -618.452655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.452655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.036336 (E_RNA) where: Base-Base interactions energy: -427.692 where: short stacking energy: -175.890 Base-Backbone interact. energy: 0.211 local terms energy: -192.555419 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -620.174123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.174123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.451035 (E_RNA) where: Base-Base interactions energy: -423.000 where: short stacking energy: -166.838 Base-Backbone interact. energy: -1.760 local terms energy: -195.692011 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -591.153177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.153177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.742059 (E_RNA) where: Base-Base interactions energy: -404.233 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.548 local terms energy: -191.960677 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -591.834695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.834695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.801313 (E_RNA) where: Base-Base interactions energy: -418.825 where: short stacking energy: -181.586 Base-Backbone interact. energy: -0.231 local terms energy: -177.745485 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -53.855 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -836.285277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.285277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.545041 (E_RNA) where: Base-Base interactions energy: -584.510 where: short stacking energy: -255.060 Base-Backbone interact. energy: 0.444 local terms energy: -253.479472 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -74.304 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -811.733597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.733597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.662505 (E_RNA) where: Base-Base interactions energy: -551.973 where: short stacking energy: -257.430 Base-Backbone interact. energy: -0.188 local terms energy: -260.502039 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -52.589 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -79.176 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -768.487197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.487197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.287750 (E_RNA) where: Base-Base interactions energy: -518.176 where: short stacking energy: -229.557 Base-Backbone interact. energy: -2.104 local terms energy: -250.007276 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -69.613 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -760.998564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.998564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.379849 (E_RNA) where: Base-Base interactions energy: -539.212 where: short stacking energy: -216.799 Base-Backbone interact. energy: -0.350 local terms energy: -221.817782 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -62.830 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -687.055483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.055483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.163228 (E_RNA) where: Base-Base interactions energy: -468.943 where: short stacking energy: -219.286 Base-Backbone interact. energy: -0.263 local terms energy: -220.957417 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -65.607 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -642.588862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.588862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.529559 (E_RNA) where: Base-Base interactions energy: -420.098 where: short stacking energy: -175.094 Base-Backbone interact. energy: -0.928 local terms energy: -222.504018 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -634.841052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.841052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.728692 (E_RNA) where: Base-Base interactions energy: -423.891 where: short stacking energy: -195.760 Base-Backbone interact. energy: 0.282 local terms energy: -213.120369 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -57.887 Dist. restrs. and SS energy: 1.888 (S_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: 98 Temperature: 1.250000 Total energy: -612.282814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.282814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.876147 (E_RNA) where: Base-Base interactions energy: -410.245 where: short stacking energy: -177.240 Base-Backbone interact. energy: -0.565 local terms energy: -205.066011 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -597.375995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.375995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.281720 (E_RNA) where: Base-Base interactions energy: -391.718 where: short stacking energy: -168.527 Base-Backbone interact. energy: 4.347 local terms energy: -212.910444 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -587.020146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.020146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.226137 (E_RNA) where: Base-Base interactions energy: -399.323 where: short stacking energy: -165.042 Base-Backbone interact. energy: -1.187 local terms energy: -191.716347 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -840.395731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.395731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.690840 (E_RNA) where: Base-Base interactions energy: -581.979 where: short stacking energy: -239.475 Base-Backbone interact. energy: -1.849 local terms energy: -258.862968 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -81.368 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -823.485792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.485792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.330274 (E_RNA) where: Base-Base interactions energy: -558.766 where: short stacking energy: -240.449 Base-Backbone interact. energy: -1.787 local terms energy: -263.777056 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -79.372 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -772.701013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.701013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.205876 (E_RNA) where: Base-Base interactions energy: -533.264 where: short stacking energy: -226.936 Base-Backbone interact. energy: -1.028 local terms energy: -239.914385 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -75.934 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -757.910898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.910898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.856557 (E_RNA) where: Base-Base interactions energy: -525.992 where: short stacking energy: -219.914 Base-Backbone interact. energy: -0.187 local terms energy: -233.677269 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -62.592 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -706.169999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.169999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.741840 (E_RNA) where: Base-Base interactions energy: -468.212 where: short stacking energy: -224.125 Base-Backbone interact. energy: -0.075 local terms energy: -239.454601 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -71.613 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -658.333669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.333669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.928820 (E_RNA) where: Base-Base interactions energy: -456.417 where: short stacking energy: -194.554 Base-Backbone interact. energy: -1.275 local terms energy: -201.236877 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -630.242817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.242817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.830329 (E_RNA) where: Base-Base interactions energy: -426.212 where: short stacking energy: -166.514 Base-Backbone interact. energy: 0.740 local terms energy: -206.357923 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -614.830225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.830225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.315112 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -178.155 Base-Backbone interact. energy: -0.619 local terms energy: -200.056904 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -59.914 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -603.967422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.967422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.686267 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -182.936 Base-Backbone interact. energy: -0.310 local terms energy: -203.633629 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -53.831 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -601.068102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.068102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.918955 (E_RNA) where: Base-Base interactions energy: -410.006 where: short stacking energy: -169.960 Base-Backbone interact. energy: -1.218 local terms energy: -193.694662 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -834.019534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.019534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.499456 (E_RNA) where: Base-Base interactions energy: -573.610 where: short stacking energy: -246.734 Base-Backbone interact. energy: -0.625 local terms energy: -262.264758 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -80.915 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -812.669406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.669406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.910136 (E_RNA) where: Base-Base interactions energy: -555.024 where: short stacking energy: -236.719 Base-Backbone interact. energy: -0.815 local terms energy: -258.071532 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -76.226 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -766.966752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.966752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.772878 (E_RNA) where: Base-Base interactions energy: -527.303 where: short stacking energy: -228.754 Base-Backbone interact. energy: -0.325 local terms energy: -242.144586 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -72.747 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -780.572248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.572248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.839275 (E_RNA) where: Base-Base interactions energy: -537.197 where: short stacking energy: -232.407 Base-Backbone interact. energy: -1.207 local terms energy: -244.435371 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -72.923 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -665.740845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.740845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.141665 (E_RNA) where: Base-Base interactions energy: -429.737 where: short stacking energy: -188.772 Base-Backbone interact. energy: -0.437 local terms energy: -235.967815 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -658.385269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.385269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.407399 (E_RNA) where: Base-Base interactions energy: -440.184 where: short stacking energy: -192.587 Base-Backbone interact. energy: 0.879 local terms energy: -220.102487 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -60.776 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -640.195833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.195833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.702444 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -195.078 Base-Backbone interact. energy: -0.395 local terms energy: -210.296745 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -62.256 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -618.761086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.761086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.090848 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -176.743 Base-Backbone interact. energy: 1.828 local terms energy: -203.846502 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -54.515 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -583.771459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.771459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.431164 (E_RNA) where: Base-Base interactions energy: -396.649 where: short stacking energy: -161.301 Base-Backbone interact. energy: -2.002 local terms energy: -188.779582 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -575.569894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.569894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.059904 (E_RNA) where: Base-Base interactions energy: -390.418 where: short stacking energy: -166.385 Base-Backbone interact. energy: -1.388 local terms energy: -186.253926 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -53.705 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -845.372457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.372457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.490318 (E_RNA) where: Base-Base interactions energy: -586.893 where: short stacking energy: -255.200 Base-Backbone interact. energy: -0.624 local terms energy: -258.973474 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -79.227 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -790.720787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.720787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.586199 (E_RNA) where: Base-Base interactions energy: -555.347 where: short stacking energy: -237.856 Base-Backbone interact. energy: -1.044 local terms energy: -235.195333 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -70.188 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -799.801896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.801896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.617670 (E_RNA) where: Base-Base interactions energy: -547.031 where: short stacking energy: -238.590 Base-Backbone interact. energy: -0.471 local terms energy: -253.115588 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -70.692 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -771.274452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.274452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.412591 (E_RNA) where: Base-Base interactions energy: -526.937 where: short stacking energy: -223.663 Base-Backbone interact. energy: 1.444 local terms energy: -246.919564 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -66.561 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -682.872689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.872689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.774129 (E_RNA) where: Base-Base interactions energy: -471.436 where: short stacking energy: -209.033 Base-Backbone interact. energy: -0.492 local terms energy: -212.845640 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -663.271040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.271040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.651006 (E_RNA) where: Base-Base interactions energy: -438.661 where: short stacking energy: -200.458 Base-Backbone interact. energy: -0.296 local terms energy: -225.694112 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -58.919 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -657.150995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.150995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.277283 (E_RNA) where: Base-Base interactions energy: -437.338 where: short stacking energy: -187.440 Base-Backbone interact. energy: 0.563 local terms energy: -223.502187 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -58.232 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -611.800725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.800725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.394703 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.458 local terms energy: -199.562240 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -52.766 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -603.065664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.065664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.949711 (E_RNA) where: Base-Base interactions energy: -405.068 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.731 local terms energy: -201.151230 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -602.133330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.133330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.812550 (E_RNA) where: Base-Base interactions energy: -426.872 where: short stacking energy: -186.480 Base-Backbone interact. energy: 0.203 local terms energy: -179.143268 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -57.765 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -803.114475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.114475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.734835 (E_RNA) where: Base-Base interactions energy: -551.481 where: short stacking energy: -238.818 Base-Backbone interact. energy: -1.010 local terms energy: -252.244516 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -73.649 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -821.360273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.360273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.721354 (E_RNA) where: Base-Base interactions energy: -582.872 where: short stacking energy: -244.841 Base-Backbone interact. energy: -1.792 local terms energy: -241.057959 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -52.148 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -80.948 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -781.665296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.665296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.113225 (E_RNA) where: Base-Base interactions energy: -535.898 where: short stacking energy: -219.267 Base-Backbone interact. energy: -0.267 local terms energy: -246.947924 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -68.499 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -772.659437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.659437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.379049 (E_RNA) where: Base-Base interactions energy: -529.093 where: short stacking energy: -214.688 Base-Backbone interact. energy: -0.366 local terms energy: -244.919450 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -69.989 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -685.585250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.585250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.072690 (E_RNA) where: Base-Base interactions energy: -458.782 where: short stacking energy: -202.463 Base-Backbone interact. energy: -0.395 local terms energy: -227.895205 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -62.259 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -662.604404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.604404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.182761 (E_RNA) where: Base-Base interactions energy: -442.640 where: short stacking energy: -181.363 Base-Backbone interact. energy: -0.044 local terms energy: -221.498613 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -56.373 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -649.509281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.509281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.800152 (E_RNA) where: Base-Base interactions energy: -429.327 where: short stacking energy: -191.858 Base-Backbone interact. energy: -1.182 local terms energy: -221.291213 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -64.548 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -645.604530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.604530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.789856 (E_RNA) where: Base-Base interactions energy: -434.833 where: short stacking energy: -186.831 Base-Backbone interact. energy: -0.345 local terms energy: -213.611266 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -53.527 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -600.173376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.173376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.956835 (E_RNA) where: Base-Base interactions energy: -414.119 where: short stacking energy: -177.982 Base-Backbone interact. energy: -0.363 local terms energy: -190.474396 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -611.799245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.799245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.606469 (E_RNA) where: Base-Base interactions energy: -408.738 where: short stacking energy: -165.532 Base-Backbone interact. energy: -1.802 local terms energy: -203.066211 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -804.677728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.677728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.708322 (E_RNA) where: Base-Base interactions energy: -546.809 where: short stacking energy: -237.702 Base-Backbone interact. energy: -1.617 local terms energy: -258.282332 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -75.967 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -825.280678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.280678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.672130 (E_RNA) where: Base-Base interactions energy: -569.633 where: short stacking energy: -231.469 Base-Backbone interact. energy: 0.655 local terms energy: -257.694331 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -73.610 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -782.733532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.733532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.294589 (E_RNA) where: Base-Base interactions energy: -532.251 where: short stacking energy: -236.689 Base-Backbone interact. energy: -1.271 local terms energy: -250.772955 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -75.903 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -767.251312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.251312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.060466 (E_RNA) where: Base-Base interactions energy: -530.251 where: short stacking energy: -208.560 Base-Backbone interact. energy: -0.249 local terms energy: -237.559568 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -70.216 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -688.434296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.434296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.823459 (E_RNA) where: Base-Base interactions energy: -475.054 where: short stacking energy: -212.253 Base-Backbone interact. energy: -0.711 local terms energy: -214.058754 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -62.437 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -669.456856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.456856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.300835 (E_RNA) where: Base-Base interactions energy: -448.852 where: short stacking energy: -202.374 Base-Backbone interact. energy: -0.450 local terms energy: -221.998823 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -60.184 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -645.292335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.292335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.179328 (E_RNA) where: Base-Base interactions energy: -427.494 where: short stacking energy: -176.498 Base-Backbone interact. energy: 0.231 local terms energy: -218.916462 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -640.866133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.866133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.420895 (E_RNA) where: Base-Base interactions energy: -430.626 where: short stacking energy: -181.910 Base-Backbone interact. energy: 0.017 local terms energy: -212.811399 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -60.167 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -614.519943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.519943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.521851 (E_RNA) where: Base-Base interactions energy: -421.559 where: short stacking energy: -169.036 Base-Backbone interact. energy: -1.527 local terms energy: -192.436441 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -603.274057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.274057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.830914 (E_RNA) where: Base-Base interactions energy: -426.834 where: short stacking energy: -181.398 Base-Backbone interact. energy: -1.685 local terms energy: -175.312240 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -837.533139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.533139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.268983 (E_RNA) where: Base-Base interactions energy: -581.528 where: short stacking energy: -228.660 Base-Backbone interact. energy: -0.967 local terms energy: -257.773630 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -70.361 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -776.555018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.555018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.466899 (E_RNA) where: Base-Base interactions energy: -535.142 where: short stacking energy: -236.790 Base-Backbone interact. energy: -0.326 local terms energy: -244.998291 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -71.931 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -772.008874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.008874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.900810 (E_RNA) where: Base-Base interactions energy: -532.167 where: short stacking energy: -227.568 Base-Backbone interact. energy: 0.466 local terms energy: -241.199839 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -70.953 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -764.305155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.305155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.552284 (E_RNA) where: Base-Base interactions energy: -529.262 where: short stacking energy: -216.592 Base-Backbone interact. energy: -0.511 local terms energy: -235.779289 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -77.055 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -699.065090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.065090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.000974 (E_RNA) where: Base-Base interactions energy: -458.461 where: short stacking energy: -217.740 Base-Backbone interact. energy: -0.094 local terms energy: -241.445644 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -666.507793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.507793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.777197 (E_RNA) where: Base-Base interactions energy: -434.972 where: short stacking energy: -185.799 Base-Backbone interact. energy: -0.972 local terms energy: -232.833959 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -61.169 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -629.918537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.918537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.215332 (E_RNA) where: Base-Base interactions energy: -409.716 where: short stacking energy: -172.168 Base-Backbone interact. energy: 1.050 local terms energy: -222.550158 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -55.301 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -633.496501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.496501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.332327 (E_RNA) where: Base-Base interactions energy: -417.522 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.448 local terms energy: -217.361837 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -609.549584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.549584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.852620 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -167.071 Base-Backbone interact. energy: -1.226 local terms energy: -203.457951 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -56.011 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -583.377012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.377012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.091107 (E_RNA) where: Base-Base interactions energy: -377.717 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.777 local terms energy: -208.597240 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -843.815555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.815555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.201772 (E_RNA) where: Base-Base interactions energy: -581.899 where: short stacking energy: -230.522 Base-Backbone interact. energy: -0.410 local terms energy: -262.892853 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -56.390 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -71.739 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -791.518811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.518811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.335724 (E_RNA) where: Base-Base interactions energy: -537.802 where: short stacking energy: -218.480 Base-Backbone interact. energy: -1.171 local terms energy: -253.362879 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -75.833 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -774.243456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.243456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.238005 (E_RNA) where: Base-Base interactions energy: -525.510 where: short stacking energy: -221.640 Base-Backbone interact. energy: -0.118 local terms energy: -250.610217 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -70.686 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -745.711833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.711833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.021614 (E_RNA) where: Base-Base interactions energy: -506.268 where: short stacking energy: -209.673 Base-Backbone interact. energy: -0.753 local terms energy: -240.000911 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -668.632191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.632191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.729605 (E_RNA) where: Base-Base interactions energy: -433.962 where: short stacking energy: -181.027 Base-Backbone interact. energy: -0.356 local terms energy: -235.411834 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -58.584 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -656.280310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.280310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.233204 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -175.601 Base-Backbone interact. energy: 1.903 local terms energy: -236.456331 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -59.699 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -629.351603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.351603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.839620 (E_RNA) where: Base-Base interactions energy: -428.425 where: short stacking energy: -192.101 Base-Backbone interact. energy: 0.294 local terms energy: -201.708246 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -57.698 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -628.882683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.882683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.466705 (E_RNA) where: Base-Base interactions energy: -435.553 where: short stacking energy: -195.498 Base-Backbone interact. energy: -0.473 local terms energy: -195.440316 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -598.453410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.453410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.368227 (E_RNA) where: Base-Base interactions energy: -409.420 where: short stacking energy: -173.941 Base-Backbone interact. energy: -0.308 local terms energy: -190.639783 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -581.856773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.856773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.464634 (E_RNA) where: Base-Base interactions energy: -395.121 where: short stacking energy: -165.557 Base-Backbone interact. energy: 5.732 local terms energy: -194.075661 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -850.751894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.751894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.191363 (E_RNA) where: Base-Base interactions energy: -600.230 where: short stacking energy: -241.915 Base-Backbone interact. energy: 1.439 local terms energy: -254.399842 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -73.333 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -801.322757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.322757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.884021 (E_RNA) where: Base-Base interactions energy: -561.837 where: short stacking energy: -233.828 Base-Backbone interact. energy: -0.665 local terms energy: -241.382426 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -73.913 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -787.554869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.554869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.259143 (E_RNA) where: Base-Base interactions energy: -534.830 where: short stacking energy: -219.322 Base-Backbone interact. energy: -0.982 local terms energy: -253.446659 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -69.315 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -755.182968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.182968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.717723 (E_RNA) where: Base-Base interactions energy: -515.738 where: short stacking energy: -212.133 Base-Backbone interact. energy: -0.341 local terms energy: -239.639392 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -68.349 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -698.072688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.072688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.129322 (E_RNA) where: Base-Base interactions energy: -481.563 where: short stacking energy: -213.033 Base-Backbone interact. energy: -0.290 local terms energy: -217.276112 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -664.818220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.818220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.859128 (E_RNA) where: Base-Base interactions energy: -443.717 where: short stacking energy: -195.775 Base-Backbone interact. energy: -0.127 local terms energy: -222.014901 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -58.766 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -625.811662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.811662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.940181 (E_RNA) where: Base-Base interactions energy: -410.139 where: short stacking energy: -177.192 Base-Backbone interact. energy: -0.005 local terms energy: -216.796306 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -58.148 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -653.204884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.204884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.013363 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -202.590 Base-Backbone interact. energy: -0.270 local terms energy: -211.560440 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -625.002057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.002057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.597648 (E_RNA) where: Base-Base interactions energy: -407.111 where: short stacking energy: -177.507 Base-Backbone interact. energy: -0.224 local terms energy: -219.262526 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -54.093 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -582.819715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.819715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.421717 (E_RNA) where: Base-Base interactions energy: -411.502 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.557 local terms energy: -172.363203 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -836.881197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.881197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.257936 (E_RNA) where: Base-Base interactions energy: -595.797 where: short stacking energy: -249.472 Base-Backbone interact. energy: -0.859 local terms energy: -243.602068 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -75.569 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -790.654608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.654608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.832789 (E_RNA) where: Base-Base interactions energy: -543.511 where: short stacking energy: -245.428 Base-Backbone interact. energy: -0.606 local terms energy: -248.716432 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -73.737 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -793.341463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.341463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.022085 (E_RNA) where: Base-Base interactions energy: -532.471 where: short stacking energy: -216.961 Base-Backbone interact. energy: -0.566 local terms energy: -261.985571 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -69.761 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -775.899305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.899305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.268247 (E_RNA) where: Base-Base interactions energy: -525.707 where: short stacking energy: -223.744 Base-Backbone interact. energy: -1.492 local terms energy: -249.069238 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -77.135 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -677.568649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.568649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.022772 (E_RNA) where: Base-Base interactions energy: -458.741 where: short stacking energy: -203.676 Base-Backbone interact. energy: -0.916 local terms energy: -219.366212 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -657.290585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.290585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.337773 (E_RNA) where: Base-Base interactions energy: -438.260 where: short stacking energy: -192.084 Base-Backbone interact. energy: 1.207 local terms energy: -223.284785 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -656.581100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.581100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.359035 (E_RNA) where: Base-Base interactions energy: -446.048 where: short stacking energy: -178.376 Base-Backbone interact. energy: -0.242 local terms energy: -211.069097 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -54.112 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -655.963086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.963086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.607859 (E_RNA) where: Base-Base interactions energy: -446.236 where: short stacking energy: -187.439 Base-Backbone interact. energy: -1.119 local terms energy: -209.252757 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -609.829641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.829641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.179814 (E_RNA) where: Base-Base interactions energy: -395.753 where: short stacking energy: -168.084 Base-Backbone interact. energy: -1.042 local terms energy: -214.385094 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -612.766927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.766927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.450745 (E_RNA) where: Base-Base interactions energy: -406.018 where: short stacking energy: -181.595 Base-Backbone interact. energy: 0.532 local terms energy: -208.964787 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -837.856806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.856806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.483853 (E_RNA) where: Base-Base interactions energy: -592.417 where: short stacking energy: -241.663 Base-Backbone interact. energy: -1.728 local terms energy: -246.338715 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -71.224 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -822.362251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.362251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.527427 (E_RNA) where: Base-Base interactions energy: -555.897 where: short stacking energy: -238.389 Base-Backbone interact. energy: -1.646 local terms energy: -267.984874 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -57.739 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -81.259 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -771.577723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.577723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.688209 (E_RNA) where: Base-Base interactions energy: -518.760 where: short stacking energy: -218.880 Base-Backbone interact. energy: -0.646 local terms energy: -253.282243 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -71.031 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -782.828191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.828191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.250779 (E_RNA) where: Base-Base interactions energy: -537.979 where: short stacking energy: -241.126 Base-Backbone interact. energy: 0.598 local terms energy: -246.869662 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -74.490 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -698.718288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.718288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.833729 (E_RNA) where: Base-Base interactions energy: -466.991 where: short stacking energy: -196.915 Base-Backbone interact. energy: -0.682 local terms energy: -232.160543 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -56.532 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -660.433630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.433630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.519749 (E_RNA) where: Base-Base interactions energy: -452.336 where: short stacking energy: -179.196 Base-Backbone interact. energy: -1.227 local terms energy: -208.956343 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -55.805 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -649.601563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.601563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.527524 (E_RNA) where: Base-Base interactions energy: -438.522 where: short stacking energy: -194.214 Base-Backbone interact. energy: -1.843 local terms energy: -211.162170 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -64.324 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -618.894537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.894537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.620830 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -169.439 Base-Backbone interact. energy: -1.569 local terms energy: -209.124153 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -57.218 Dist. restrs. and SS energy: 3.726 (S_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: 108 Temperature: 1.300000 Total energy: -614.489196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.489196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.999953 (E_RNA) where: Base-Base interactions energy: -406.320 where: short stacking energy: -188.901 Base-Backbone interact. energy: -1.407 local terms energy: -210.272064 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -586.991443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.991443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.893117 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -151.800 Base-Backbone interact. energy: 0.721 local terms energy: -193.893175 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -831.622657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.622657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.424956 (E_RNA) where: Base-Base interactions energy: -584.559 where: short stacking energy: -241.901 Base-Backbone interact. energy: -0.073 local terms energy: -247.793267 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -72.045 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -803.141565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.141565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.521267 (E_RNA) where: Base-Base interactions energy: -558.108 where: short stacking energy: -238.699 Base-Backbone interact. energy: -2.039 local terms energy: -243.373803 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -76.494 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -786.781278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.781278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.700419 (E_RNA) where: Base-Base interactions energy: -531.109 where: short stacking energy: -219.395 Base-Backbone interact. energy: 0.631 local terms energy: -257.222982 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -73.538 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -769.651417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.651417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.896562 (E_RNA) where: Base-Base interactions energy: -539.419 where: short stacking energy: -236.701 Base-Backbone interact. energy: -1.087 local terms energy: -230.390470 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -71.396 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -678.879251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.879251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.387168 (E_RNA) where: Base-Base interactions energy: -449.921 where: short stacking energy: -193.152 Base-Backbone interact. energy: 2.670 local terms energy: -234.136254 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -56.307 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -666.396687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.396687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.065679 (E_RNA) where: Base-Base interactions energy: -454.397 where: short stacking energy: -185.135 Base-Backbone interact. energy: 0.138 local terms energy: -213.806612 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -54.653 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -626.112268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.112268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.872582 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -179.472 Base-Backbone interact. energy: -0.643 local terms energy: -210.298142 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -603.034774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.034774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.971210 (E_RNA) where: Base-Base interactions energy: -403.502 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.856 local terms energy: -200.614078 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -55.274 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -611.068671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.068671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.484216 (E_RNA) where: Base-Base interactions energy: -415.709 where: short stacking energy: -178.633 Base-Backbone interact. energy: 4.160 local terms energy: -201.935023 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -59.710 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -576.671360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.671360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.568706 (E_RNA) where: Base-Base interactions energy: -396.947 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.483 local terms energy: -183.139011 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -848.361258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.361258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.132517 (E_RNA) where: Base-Base interactions energy: -585.960 where: short stacking energy: -242.959 Base-Backbone interact. energy: -0.174 local terms energy: -263.998280 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -54.699 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -75.831 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -812.839365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.839365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.872616 (E_RNA) where: Base-Base interactions energy: -568.019 where: short stacking energy: -239.027 Base-Backbone interact. energy: -0.763 local terms energy: -245.090837 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -73.552 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -780.428513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.428513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.357147 (E_RNA) where: Base-Base interactions energy: -531.853 where: short stacking energy: -222.240 Base-Backbone interact. energy: -1.010 local terms energy: -248.493996 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -69.660 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -775.840787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.840787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.314164 (E_RNA) where: Base-Base interactions energy: -535.173 where: short stacking energy: -212.107 Base-Backbone interact. energy: 5.766 local terms energy: -246.907054 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -69.043 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -675.305130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.305130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.684715 (E_RNA) where: Base-Base interactions energy: -450.033 where: short stacking energy: -197.745 Base-Backbone interact. energy: -0.349 local terms energy: -227.303373 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -652.329222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.329222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.232119 (E_RNA) where: Base-Base interactions energy: -442.473 where: short stacking energy: -194.965 Base-Backbone interact. energy: -1.714 local terms energy: -211.045501 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -38.487 flat angles C4'-P-C4' energy: -50.459 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -55.515 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -633.175615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.175615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.426527 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -193.117 Base-Backbone interact. energy: 0.564 local terms energy: -207.271062 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -55.892 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -613.860942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.860942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.516670 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -177.596 Base-Backbone interact. energy: -1.787 local terms energy: -196.121101 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -54.464 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -616.801332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.801332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.415776 (E_RNA) where: Base-Base interactions energy: -417.415 where: short stacking energy: -188.118 Base-Backbone interact. energy: -0.033 local terms energy: -202.967075 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -45.218 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -595.523605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.523605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.869293 (E_RNA) where: Base-Base interactions energy: -395.487 where: short stacking energy: -158.558 Base-Backbone interact. energy: 0.013 local terms energy: -202.395791 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -841.695544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.695544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.276135 (E_RNA) where: Base-Base interactions energy: -574.581 where: short stacking energy: -249.409 Base-Backbone interact. energy: -1.263 local terms energy: -267.431768 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -82.408 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -793.979046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.979046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.742637 (E_RNA) where: Base-Base interactions energy: -538.966 where: short stacking energy: -228.868 Base-Backbone interact. energy: -0.716 local terms energy: -256.060225 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -75.354 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -778.690586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.690586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.531827 (E_RNA) where: Base-Base interactions energy: -542.504 where: short stacking energy: -225.539 Base-Backbone interact. energy: -0.322 local terms energy: -236.706164 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -63.503 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -769.837933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.837933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.580088 (E_RNA) where: Base-Base interactions energy: -530.925 where: short stacking energy: -210.970 Base-Backbone interact. energy: -0.659 local terms energy: -238.995717 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -68.961 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -675.398571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.398571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.820045 (E_RNA) where: Base-Base interactions energy: -450.343 where: short stacking energy: -206.252 Base-Backbone interact. energy: 0.175 local terms energy: -226.651682 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -70.253 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -659.633436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.633436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.298346 (E_RNA) where: Base-Base interactions energy: -437.535 where: short stacking energy: -200.408 Base-Backbone interact. energy: -0.706 local terms energy: -224.057591 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -65.320 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -641.241120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.241120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.193701 (E_RNA) where: Base-Base interactions energy: -434.973 where: short stacking energy: -189.055 Base-Backbone interact. energy: -0.973 local terms energy: -206.247948 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -55.200 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -611.849902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.849902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.469089 (E_RNA) where: Base-Base interactions energy: -414.833 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.564 local terms energy: -198.071858 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -598.697587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.697587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.963259 (E_RNA) where: Base-Base interactions energy: -413.721 where: short stacking energy: -164.841 Base-Backbone interact. energy: 0.180 local terms energy: -187.422529 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -602.504299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.504299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.653101 (E_RNA) where: Base-Base interactions energy: -408.064 where: short stacking energy: -172.530 Base-Backbone interact. energy: 1.202 local terms energy: -197.791675 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -58.748 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -843.823202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.823202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.556248 (E_RNA) where: Base-Base interactions energy: -584.173 where: short stacking energy: -244.548 Base-Backbone interact. energy: -0.935 local terms energy: -260.448047 where: bonds (distance) C4'-P energy: -50.389 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -77.533 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -790.687634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.687634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.431675 (E_RNA) where: Base-Base interactions energy: -543.827 where: short stacking energy: -229.326 Base-Backbone interact. energy: -1.643 local terms energy: -246.961633 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -67.762 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -776.302862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.302862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.180363 (E_RNA) where: Base-Base interactions energy: -537.588 where: short stacking energy: -223.165 Base-Backbone interact. energy: -0.350 local terms energy: -239.242193 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -73.097 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -767.197333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.197333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.692482 (E_RNA) where: Base-Base interactions energy: -522.875 where: short stacking energy: -212.802 Base-Backbone interact. energy: -0.757 local terms energy: -245.060463 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -68.972 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -683.846725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.846725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.823896 (E_RNA) where: Base-Base interactions energy: -452.672 where: short stacking energy: -198.958 Base-Backbone interact. energy: -0.584 local terms energy: -232.568378 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -63.399 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -648.252437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.252437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.522550 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -185.307 Base-Backbone interact. energy: 0.313 local terms energy: -219.214094 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -58.509 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -638.358260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.358260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.199735 (E_RNA) where: Base-Base interactions energy: -418.598 where: short stacking energy: -186.243 Base-Backbone interact. energy: -0.512 local terms energy: -221.089761 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -58.826 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -632.641818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.641818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.605813 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -182.968 Base-Backbone interact. energy: -2.064 local terms energy: -220.828024 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -591.577679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.577679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.443884 (E_RNA) where: Base-Base interactions energy: -394.466 where: short stacking energy: -166.216 Base-Backbone interact. energy: 2.448 local terms energy: -200.425834 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -594.303323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.303323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.999297 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -175.769 Base-Backbone interact. energy: -0.403 local terms energy: -171.222853 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -851.178031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.178031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.524531 (E_RNA) where: Base-Base interactions energy: -589.956 where: short stacking energy: -253.211 Base-Backbone interact. energy: -0.273 local terms energy: -262.295479 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -79.932 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -805.002795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.002795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.550357 (E_RNA) where: Base-Base interactions energy: -558.120 where: short stacking energy: -234.722 Base-Backbone interact. energy: -0.170 local terms energy: -248.260331 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -78.195 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -774.548062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.548062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.287658 (E_RNA) where: Base-Base interactions energy: -521.152 where: short stacking energy: -206.297 Base-Backbone interact. energy: -1.273 local terms energy: -252.862105 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -756.646613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.646613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.170642 (E_RNA) where: Base-Base interactions energy: -520.845 where: short stacking energy: -221.725 Base-Backbone interact. energy: -0.505 local terms energy: -236.821277 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -68.633 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -677.480847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.480847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.688357 (E_RNA) where: Base-Base interactions energy: -463.413 where: short stacking energy: -193.775 Base-Backbone interact. energy: 0.889 local terms energy: -217.164425 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -57.942 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -637.971832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.971832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.700734 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -180.894 Base-Backbone interact. energy: -0.380 local terms energy: -227.259750 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -634.541057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.541057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.157121 (E_RNA) where: Base-Base interactions energy: -407.900 where: short stacking energy: -166.776 Base-Backbone interact. energy: 0.961 local terms energy: -229.217766 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -54.455 Dist. restrs. and SS energy: 1.616 (S_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: 113 Temperature: 1.250000 Total energy: -618.907660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.907660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.151093 (E_RNA) where: Base-Base interactions energy: -444.172 where: short stacking energy: -194.185 Base-Backbone interact. energy: -1.192 local terms energy: -174.787285 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -56.720 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -598.999111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.999111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.375129 (E_RNA) where: Base-Base interactions energy: -402.853 where: short stacking energy: -170.654 Base-Backbone interact. energy: -1.114 local terms energy: -196.408257 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -569.486257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.486257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.004329 (E_RNA) where: Base-Base interactions energy: -399.921 where: short stacking energy: -169.047 Base-Backbone interact. energy: 1.147 local terms energy: -174.230554 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -817.989508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.989508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.278550 (E_RNA) where: Base-Base interactions energy: -557.977 where: short stacking energy: -235.096 Base-Backbone interact. energy: -1.036 local terms energy: -260.265327 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -74.337 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -820.876690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.876690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.729443 (E_RNA) where: Base-Base interactions energy: -564.460 where: short stacking energy: -235.375 Base-Backbone interact. energy: 0.833 local terms energy: -258.102302 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -75.709 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -806.454696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.454696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.472983 (E_RNA) where: Base-Base interactions energy: -552.237 where: short stacking energy: -236.289 Base-Backbone interact. energy: -1.400 local terms energy: -254.836300 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -79.402 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -731.140014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.140014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.696732 (E_RNA) where: Base-Base interactions energy: -494.208 where: short stacking energy: -201.338 Base-Backbone interact. energy: -0.946 local terms energy: -237.542516 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -65.903 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -664.673472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.673472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.131349 (E_RNA) where: Base-Base interactions energy: -444.535 where: short stacking energy: -201.786 Base-Backbone interact. energy: 1.884 local terms energy: -224.480188 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -60.676 Dist. restrs. and SS energy: 2.458 (S_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: 114 Temperature: 1.150000 Total energy: -661.507375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.507375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.286093 (E_RNA) where: Base-Base interactions energy: -447.524 where: short stacking energy: -187.288 Base-Backbone interact. energy: -0.458 local terms energy: -215.303664 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -57.902 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -628.062188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.062188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.092790 (E_RNA) where: Base-Base interactions energy: -410.098 where: short stacking energy: -177.153 Base-Backbone interact. energy: -1.848 local terms energy: -219.146636 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -54.299 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -619.903818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.903818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.625359 (E_RNA) where: Base-Base interactions energy: -393.480 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.632 local terms energy: -227.513309 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -610.363828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.363828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.011549 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.350 local terms energy: -198.469663 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -54.592 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -588.960793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.960793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.740863 (E_RNA) where: Base-Base interactions energy: -390.407 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.466 local terms energy: -199.867721 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -53.753 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -820.144124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.144124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.569030 (E_RNA) where: Base-Base interactions energy: -570.616 where: short stacking energy: -226.814 Base-Backbone interact. energy: -0.130 local terms energy: -250.823139 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -72.715 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -821.918640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.918640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.048682 (E_RNA) where: Base-Base interactions energy: -563.496 where: short stacking energy: -237.473 Base-Backbone interact. energy: -0.967 local terms energy: -259.586128 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -78.179 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -785.834399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.834399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.658779 (E_RNA) where: Base-Base interactions energy: -542.500 where: short stacking energy: -227.412 Base-Backbone interact. energy: -1.126 local terms energy: -245.032197 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -71.071 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -685.939704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.939704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.580404 (E_RNA) where: Base-Base interactions energy: -456.833 where: short stacking energy: -203.523 Base-Backbone interact. energy: -0.445 local terms energy: -231.302639 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -57.056 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -724.400053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.400053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.039391 (E_RNA) where: Base-Base interactions energy: -495.126 where: short stacking energy: -210.888 Base-Backbone interact. energy: -0.490 local terms energy: -230.423801 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -65.377 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -667.368444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.368444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.235974 (E_RNA) where: Base-Base interactions energy: -443.965 where: short stacking energy: -174.300 Base-Backbone interact. energy: 1.349 local terms energy: -226.619839 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -57.611 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -623.992984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.992984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.077804 (E_RNA) where: Base-Base interactions energy: -433.184 where: short stacking energy: -183.671 Base-Backbone interact. energy: -0.739 local terms energy: -191.154280 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -55.629 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -620.046248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.046248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.953252 (E_RNA) where: Base-Base interactions energy: -416.348 where: short stacking energy: -186.493 Base-Backbone interact. energy: -0.936 local terms energy: -206.668797 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -58.208 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -608.492044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.492044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.275125 (E_RNA) where: Base-Base interactions energy: -413.402 where: short stacking energy: -179.345 Base-Backbone interact. energy: -0.329 local terms energy: -197.544246 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -594.617987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.617987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.817701 (E_RNA) where: Base-Base interactions energy: -390.602 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.217 local terms energy: -205.998643 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -835.676210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.676210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.235535 (E_RNA) where: Base-Base interactions energy: -589.133 where: short stacking energy: -243.647 Base-Backbone interact. energy: -0.272 local terms energy: -247.830505 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -79.798 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -823.076193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.076193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.892601 (E_RNA) where: Base-Base interactions energy: -555.575 where: short stacking energy: -243.581 Base-Backbone interact. energy: -1.142 local terms energy: -267.176235 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -81.942 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -789.574518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.574518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.423975 (E_RNA) where: Base-Base interactions energy: -531.612 where: short stacking energy: -224.215 Base-Backbone interact. energy: -0.878 local terms energy: -257.934784 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -71.728 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -740.409868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.409868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.113873 (E_RNA) where: Base-Base interactions energy: -494.076 where: short stacking energy: -210.355 Base-Backbone interact. energy: -0.373 local terms energy: -247.664184 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -66.131 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -705.198938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.198938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.634792 (E_RNA) where: Base-Base interactions energy: -486.867 where: short stacking energy: -218.590 Base-Backbone interact. energy: -0.684 local terms energy: -220.083493 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -73.659 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -640.363669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.363669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.768523 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -184.612 Base-Backbone interact. energy: -1.380 local terms energy: -221.961060 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -632.701064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.701064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.839224 (E_RNA) where: Base-Base interactions energy: -423.190 where: short stacking energy: -178.737 Base-Backbone interact. energy: -1.141 local terms energy: -209.507716 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -609.610093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.610093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.412424 (E_RNA) where: Base-Base interactions energy: -417.732 where: short stacking energy: -179.758 Base-Backbone interact. energy: -1.412 local terms energy: -193.267776 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -53.782 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -608.561903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.561903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.559465 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -187.395 Base-Backbone interact. energy: -0.535 local terms energy: -179.816787 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -54.548 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -591.312295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.312295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.721401 (E_RNA) where: Base-Base interactions energy: -413.904 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.461 local terms energy: -177.355777 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -832.613469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.613469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.717476 (E_RNA) where: Base-Base interactions energy: -587.705 where: short stacking energy: -251.892 Base-Backbone interact. energy: -0.506 local terms energy: -245.506714 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -78.733 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -805.253228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.253228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.342035 (E_RNA) where: Base-Base interactions energy: -545.042 where: short stacking energy: -228.613 Base-Backbone interact. energy: -1.893 local terms energy: -261.407370 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -78.183 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -769.192236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.192236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.552213 (E_RNA) where: Base-Base interactions energy: -527.480 where: short stacking energy: -224.557 Base-Backbone interact. energy: -1.811 local terms energy: -240.262100 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -73.167 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -733.917336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.917336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.231364 (E_RNA) where: Base-Base interactions energy: -496.858 where: short stacking energy: -210.771 Base-Backbone interact. energy: -0.695 local terms energy: -237.678610 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -66.064 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -707.365613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.365613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.372644 (E_RNA) where: Base-Base interactions energy: -476.859 where: short stacking energy: -196.215 Base-Backbone interact. energy: 1.288 local terms energy: -233.801340 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -635.376092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.376092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.235946 (E_RNA) where: Base-Base interactions energy: -449.156 where: short stacking energy: -174.167 Base-Backbone interact. energy: -0.937 local terms energy: -186.143017 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -634.770771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.770771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.862730 (E_RNA) where: Base-Base interactions energy: -423.855 where: short stacking energy: -183.622 Base-Backbone interact. energy: 1.010 local terms energy: -215.017308 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -615.646969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.646969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.117780 (E_RNA) where: Base-Base interactions energy: -417.085 where: short stacking energy: -170.263 Base-Backbone interact. energy: 0.078 local terms energy: -201.111222 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -598.104860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.104860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.163139 (E_RNA) where: Base-Base interactions energy: -411.879 where: short stacking energy: -184.843 Base-Backbone interact. energy: 0.442 local terms energy: -188.726709 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -56.499 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -566.066023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.066023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.727978 (E_RNA) where: Base-Base interactions energy: -385.976 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.519 local terms energy: -181.233028 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -829.234876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.234876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.443333 (E_RNA) where: Base-Base interactions energy: -580.294 where: short stacking energy: -245.827 Base-Backbone interact. energy: -1.857 local terms energy: -248.292343 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -73.908 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -812.478964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.478964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.548489 (E_RNA) where: Base-Base interactions energy: -561.994 where: short stacking energy: -242.064 Base-Backbone interact. energy: -1.753 local terms energy: -250.802370 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -79.781 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -779.614642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.614642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.479744 (E_RNA) where: Base-Base interactions energy: -527.674 where: short stacking energy: -226.808 Base-Backbone interact. energy: -0.295 local terms energy: -253.510980 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -74.944 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -726.792204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.792204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.981161 (E_RNA) where: Base-Base interactions energy: -486.397 where: short stacking energy: -227.736 Base-Backbone interact. energy: -0.352 local terms energy: -242.232967 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -68.018 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -653.163780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.163780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.771736 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -184.748 Base-Backbone interact. energy: -0.489 local terms energy: -226.920642 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -54.491 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -654.375169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.375169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.330517 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -194.999 Base-Backbone interact. energy: -0.603 local terms energy: -221.818761 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -53.514 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -643.238155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.238155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.907396 (E_RNA) where: Base-Base interactions energy: -420.097 where: short stacking energy: -208.723 Base-Backbone interact. energy: -0.522 local terms energy: -224.288638 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -64.391 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -635.877282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.877282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.546341 (E_RNA) where: Base-Base interactions energy: -427.183 where: short stacking energy: -176.507 Base-Backbone interact. energy: -0.657 local terms energy: -211.706080 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -595.539264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.539264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.029465 (E_RNA) where: Base-Base interactions energy: -403.083 where: short stacking energy: -176.483 Base-Backbone interact. energy: -0.673 local terms energy: -195.273449 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -54.602 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -579.229588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.229588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.701994 (E_RNA) where: Base-Base interactions energy: -391.112 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.606 local terms energy: -188.983795 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -817.013417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.013417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.507916 (E_RNA) where: Base-Base interactions energy: -582.972 where: short stacking energy: -239.036 Base-Backbone interact. energy: -0.380 local terms energy: -236.156215 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -71.630 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -795.135582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.135582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.875731 (E_RNA) where: Base-Base interactions energy: -544.152 where: short stacking energy: -239.197 Base-Backbone interact. energy: -0.650 local terms energy: -251.073548 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -70.760 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -786.421985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.421985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.943637 (E_RNA) where: Base-Base interactions energy: -540.978 where: short stacking energy: -240.748 Base-Backbone interact. energy: -0.965 local terms energy: -246.000685 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -69.840 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -712.674234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.674234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.513104 (E_RNA) where: Base-Base interactions energy: -495.157 where: short stacking energy: -200.391 Base-Backbone interact. energy: -0.429 local terms energy: -218.927403 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -64.791 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -663.501494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.501494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.022676 (E_RNA) where: Base-Base interactions energy: -442.074 where: short stacking energy: -193.927 Base-Backbone interact. energy: -1.217 local terms energy: -221.731608 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -65.320 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -653.037679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.037679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.442674 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -178.946 Base-Backbone interact. energy: -0.407 local terms energy: -223.835480 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -57.047 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -634.051669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.051669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.407735 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -174.101 Base-Backbone interact. energy: -1.112 local terms energy: -206.345217 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -603.630494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.630494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.601228 (E_RNA) where: Base-Base interactions energy: -397.520 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.460 local terms energy: -207.621768 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -599.787185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.787185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.452749 (E_RNA) where: Base-Base interactions energy: -386.293 where: short stacking energy: -150.645 Base-Backbone interact. energy: 0.124 local terms energy: -215.283577 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -55.797 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -591.504541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.504541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.905926 (E_RNA) where: Base-Base interactions energy: -407.778 where: short stacking energy: -183.078 Base-Backbone interact. energy: -0.245 local terms energy: -187.883316 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -824.348719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.348719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.779731 (E_RNA) where: Base-Base interactions energy: -563.432 where: short stacking energy: -239.633 Base-Backbone interact. energy: -1.143 local terms energy: -260.204945 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -79.168 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -791.277683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.277683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.524843 (E_RNA) where: Base-Base interactions energy: -543.756 where: short stacking energy: -223.297 Base-Backbone interact. energy: 0.070 local terms energy: -248.839096 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -71.493 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -777.028179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.028179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.444413 (E_RNA) where: Base-Base interactions energy: -532.916 where: short stacking energy: -222.636 Base-Backbone interact. energy: -1.311 local terms energy: -243.217510 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -71.450 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -766.153509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.153509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.322071 (E_RNA) where: Base-Base interactions energy: -528.677 where: short stacking energy: -209.227 Base-Backbone interact. energy: -0.988 local terms energy: -238.657173 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -68.572 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -679.958305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.958305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.098782 (E_RNA) where: Base-Base interactions energy: -456.922 where: short stacking energy: -206.744 Base-Backbone interact. energy: -0.662 local terms energy: -225.515146 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -64.046 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -642.607777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.607777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.304246 (E_RNA) where: Base-Base interactions energy: -437.534 where: short stacking energy: -192.416 Base-Backbone interact. energy: 0.001 local terms energy: -205.770806 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -59.775 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -660.997122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.997122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.175466 (E_RNA) where: Base-Base interactions energy: -457.166 where: short stacking energy: -192.522 Base-Backbone interact. energy: 1.607 local terms energy: -206.616753 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -59.345 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -621.838145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.838145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.587829 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -175.653 Base-Backbone interact. energy: -1.011 local terms energy: -202.038570 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -601.732656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.732656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.066294 (E_RNA) where: Base-Base interactions energy: -402.729 where: short stacking energy: -163.987 Base-Backbone interact. energy: -1.148 local terms energy: -200.189228 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -580.955646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.955646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.429129 (E_RNA) where: Base-Base interactions energy: -393.043 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.406 local terms energy: -187.980259 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -831.255574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.255574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.916171 (E_RNA) where: Base-Base interactions energy: -562.043 where: short stacking energy: -234.200 Base-Backbone interact. energy: -0.239 local terms energy: -269.634045 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -78.040 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -802.294202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.294202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.020299 (E_RNA) where: Base-Base interactions energy: -558.604 where: short stacking energy: -226.689 Base-Backbone interact. energy: -0.736 local terms energy: -247.680271 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -73.532 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -783.166219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.166219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.295004 (E_RNA) where: Base-Base interactions energy: -537.633 where: short stacking energy: -229.152 Base-Backbone interact. energy: 3.358 local terms energy: -250.020359 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -75.389 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -701.451823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.451823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.749763 (E_RNA) where: Base-Base interactions energy: -461.703 where: short stacking energy: -196.021 Base-Backbone interact. energy: 0.548 local terms energy: -241.595285 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -64.144 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -723.170423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.170423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.950500 (E_RNA) where: Base-Base interactions energy: -502.326 where: short stacking energy: -212.144 Base-Backbone interact. energy: 0.450 local terms energy: -225.074951 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -70.757 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -683.807589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.807589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.293861 (E_RNA) where: Base-Base interactions energy: -468.397 where: short stacking energy: -190.125 Base-Backbone interact. energy: -0.551 local terms energy: -215.345730 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -53.061 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -656.121835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.121835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.658652 (E_RNA) where: Base-Base interactions energy: -440.586 where: short stacking energy: -191.730 Base-Backbone interact. energy: -0.678 local terms energy: -216.395470 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -611.625335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.625335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.462944 (E_RNA) where: Base-Base interactions energy: -427.920 where: short stacking energy: -179.544 Base-Backbone interact. energy: -1.368 local terms energy: -187.174353 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -605.490905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.490905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.085132 (E_RNA) where: Base-Base interactions energy: -402.089 where: short stacking energy: -173.730 Base-Backbone interact. energy: -0.662 local terms energy: -204.333626 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -576.452391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.452391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.542778 (E_RNA) where: Base-Base interactions energy: -391.133 where: short stacking energy: -174.468 Base-Backbone interact. energy: -1.091 local terms energy: -187.318714 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -812.548684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.548684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.247897 (E_RNA) where: Base-Base interactions energy: -544.486 where: short stacking energy: -223.558 Base-Backbone interact. energy: -0.690 local terms energy: -269.072500 where: bonds (distance) C4'-P energy: -52.185 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -72.668 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -810.063618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.063618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.005844 (E_RNA) where: Base-Base interactions energy: -548.814 where: short stacking energy: -239.316 Base-Backbone interact. energy: -0.745 local terms energy: -262.446222 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -81.233 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -780.141456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.141456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.703022 (E_RNA) where: Base-Base interactions energy: -542.664 where: short stacking energy: -209.704 Base-Backbone interact. energy: -0.578 local terms energy: -237.461386 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -71.847 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -696.803542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.803542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.769236 (E_RNA) where: Base-Base interactions energy: -464.141 where: short stacking energy: -205.564 Base-Backbone interact. energy: 2.772 local terms energy: -236.400219 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -62.567 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -727.260880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.260880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.638181 (E_RNA) where: Base-Base interactions energy: -493.241 where: short stacking energy: -203.870 Base-Backbone interact. energy: -1.853 local terms energy: -232.544366 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -64.974 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -647.388318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.388318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.415753 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -182.709 Base-Backbone interact. energy: 0.734 local terms energy: -216.926160 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -645.731170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.731170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.919299 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -187.241 Base-Backbone interact. energy: 3.292 local terms energy: -239.426556 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -65.767 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -614.499145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.499145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.874188 (E_RNA) where: Base-Base interactions energy: -398.797 where: short stacking energy: -183.566 Base-Backbone interact. energy: -0.881 local terms energy: -218.196532 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -593.995239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.995239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.116686 (E_RNA) where: Base-Base interactions energy: -413.867 where: short stacking energy: -161.997 Base-Backbone interact. energy: -1.562 local terms energy: -180.687776 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -590.600288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.600288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.825835 (E_RNA) where: Base-Base interactions energy: -397.302 where: short stacking energy: -163.605 Base-Backbone interact. energy: -1.058 local terms energy: -193.465559 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -59.931 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -826.859876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.859876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.928195 (E_RNA) where: Base-Base interactions energy: -558.183 where: short stacking energy: -232.084 Base-Backbone interact. energy: -1.226 local terms energy: -268.519976 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -71.584 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -807.764021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.764021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.283913 (E_RNA) where: Base-Base interactions energy: -564.479 where: short stacking energy: -248.265 Base-Backbone interact. energy: -0.147 local terms energy: -245.658499 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -80.380 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -774.944424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.944424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.646675 (E_RNA) where: Base-Base interactions energy: -538.901 where: short stacking energy: -225.108 Base-Backbone interact. energy: -1.387 local terms energy: -235.359000 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -67.247 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -740.653977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.653977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.168199 (E_RNA) where: Base-Base interactions energy: -508.486 where: short stacking energy: -210.092 Base-Backbone interact. energy: -0.461 local terms energy: -233.220629 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -65.411 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -669.094856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.094856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.516831 (E_RNA) where: Base-Base interactions energy: -449.413 where: short stacking energy: -197.750 Base-Backbone interact. energy: -0.929 local terms energy: -221.174670 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -668.999108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.999108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.718736 (E_RNA) where: Base-Base interactions energy: -455.373 where: short stacking energy: -205.556 Base-Backbone interact. energy: 2.842 local terms energy: -217.188554 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -57.733 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -629.141906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.141906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.271649 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -186.133 Base-Backbone interact. energy: -1.205 local terms energy: -199.084978 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -613.999125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.999125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.208682 (E_RNA) where: Base-Base interactions energy: -420.148 where: short stacking energy: -173.215 Base-Backbone interact. energy: 2.926 local terms energy: -198.986806 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -612.917171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.917171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.663606 (E_RNA) where: Base-Base interactions energy: -399.264 where: short stacking energy: -174.666 Base-Backbone interact. energy: -0.822 local terms energy: -214.576724 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -589.762361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.762361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.273047 (E_RNA) where: Base-Base interactions energy: -403.549 where: short stacking energy: -178.790 Base-Backbone interact. energy: -0.197 local terms energy: -187.527484 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -54.732 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -835.702206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.702206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.766385 (E_RNA) where: Base-Base interactions energy: -579.939 where: short stacking energy: -249.003 Base-Backbone interact. energy: -0.510 local terms energy: -256.316918 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -79.854 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -790.756756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.756756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.933092 (E_RNA) where: Base-Base interactions energy: -551.115 where: short stacking energy: -231.919 Base-Backbone interact. energy: 1.574 local terms energy: -243.392047 where: bonds (distance) C4'-P energy: -35.753 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -73.365 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -786.108287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.108287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.415674 (E_RNA) where: Base-Base interactions energy: -553.366 where: short stacking energy: -222.513 Base-Backbone interact. energy: -1.502 local terms energy: -233.548303 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -67.305 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -772.095345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.095345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.779056 (E_RNA) where: Base-Base interactions energy: -527.403 where: short stacking energy: -216.684 Base-Backbone interact. energy: 0.735 local terms energy: -247.111216 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -75.928 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -675.426740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.426740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.777841 (E_RNA) where: Base-Base interactions energy: -455.588 where: short stacking energy: -202.750 Base-Backbone interact. energy: -0.165 local terms energy: -221.025272 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -66.207 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -660.242199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.242199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.982286 (E_RNA) where: Base-Base interactions energy: -439.396 where: short stacking energy: -191.485 Base-Backbone interact. energy: -0.428 local terms energy: -222.158129 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -59.857 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -632.362454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.362454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.260546 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -173.576 Base-Backbone interact. energy: -0.997 local terms energy: -208.562609 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -619.003193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.003193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.512290 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -189.726 Base-Backbone interact. energy: 2.731 local terms energy: -194.631912 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -603.529551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.529551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.124860 (E_RNA) where: Base-Base interactions energy: -396.546 where: short stacking energy: -170.755 Base-Backbone interact. energy: -1.015 local terms energy: -208.563780 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -581.023062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.023062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.984192 (E_RNA) where: Base-Base interactions energy: -386.084 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.275 local terms energy: -196.625386 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -849.426574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.426574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.910127 (E_RNA) where: Base-Base interactions energy: -579.807 where: short stacking energy: -247.394 Base-Backbone interact. energy: -0.489 local terms energy: -270.614873 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -82.560 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -805.111186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.111186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.388278 (E_RNA) where: Base-Base interactions energy: -544.589 where: short stacking energy: -230.654 Base-Backbone interact. energy: -0.288 local terms energy: -263.511376 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -57.502 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -71.373 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -782.893393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.893393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.500126 (E_RNA) where: Base-Base interactions energy: -530.864 where: short stacking energy: -227.788 Base-Backbone interact. energy: -0.654 local terms energy: -253.982177 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -40.526 tors. eta vs tors. theta energy: -68.103 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -792.098540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.098540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.753344 (E_RNA) where: Base-Base interactions energy: -545.494 where: short stacking energy: -222.808 Base-Backbone interact. energy: -0.154 local terms energy: -247.105798 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -70.133 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -666.989821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.989821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.208862 (E_RNA) where: Base-Base interactions energy: -441.531 where: short stacking energy: -193.373 Base-Backbone interact. energy: -1.206 local terms energy: -226.472481 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -646.782033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.782033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.000878 (E_RNA) where: Base-Base interactions energy: -440.175 where: short stacking energy: -186.641 Base-Backbone interact. energy: -0.420 local terms energy: -207.405624 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -640.968414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.968414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.115758 (E_RNA) where: Base-Base interactions energy: -424.956 where: short stacking energy: -186.866 Base-Backbone interact. energy: -0.715 local terms energy: -216.444637 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -57.580 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -620.563115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.563115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.946388 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -183.539 Base-Backbone interact. energy: -0.026 local terms energy: -200.604995 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -53.336 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -597.836036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.836036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.452845 (E_RNA) where: Base-Base interactions energy: -406.984 where: short stacking energy: -159.988 Base-Backbone interact. energy: -0.271 local terms energy: -193.197662 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -579.087760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.087760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.624928 (E_RNA) where: Base-Base interactions energy: -378.810 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.417 local terms energy: -204.397415 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -839.131576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.131576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.086690 (E_RNA) where: Base-Base interactions energy: -573.527 where: short stacking energy: -251.024 Base-Backbone interact. energy: -0.044 local terms energy: -267.515256 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -39.337 tors. eta vs tors. theta energy: -79.541 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -815.883324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.883324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.669148 (E_RNA) where: Base-Base interactions energy: -564.642 where: short stacking energy: -235.212 Base-Backbone interact. energy: 0.318 local terms energy: -253.344522 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -70.486 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -784.005181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.005181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.790267 (E_RNA) where: Base-Base interactions energy: -534.484 where: short stacking energy: -213.336 Base-Backbone interact. energy: 0.170 local terms energy: -252.476283 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -71.242 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -756.605241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.605241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.452492 (E_RNA) where: Base-Base interactions energy: -536.878 where: short stacking energy: -210.063 Base-Backbone interact. energy: -1.514 local terms energy: -220.060343 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -67.343 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -677.337414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.337414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.348012 (E_RNA) where: Base-Base interactions energy: -445.087 where: short stacking energy: -209.397 Base-Backbone interact. energy: -0.232 local terms energy: -234.029199 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -63.817 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -649.646845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.646845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.096450 (E_RNA) where: Base-Base interactions energy: -438.150 where: short stacking energy: -193.871 Base-Backbone interact. energy: -0.407 local terms energy: -212.539423 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -58.523 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -643.462888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.462888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.338128 (E_RNA) where: Base-Base interactions energy: -434.317 where: short stacking energy: -165.660 Base-Backbone interact. energy: -1.456 local terms energy: -208.564609 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -614.204922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.204922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.479166 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -177.170 Base-Backbone interact. energy: -1.337 local terms energy: -180.404189 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -589.689504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.689504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.444993 (E_RNA) where: Base-Base interactions energy: -400.687 where: short stacking energy: -163.562 Base-Backbone interact. energy: 0.946 local terms energy: -191.704538 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -588.556974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.556974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.361833 (E_RNA) where: Base-Base interactions energy: -400.715 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.326 local terms energy: -189.320180 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -826.171247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.171247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.378527 (E_RNA) where: Base-Base interactions energy: -565.823 where: short stacking energy: -232.098 Base-Backbone interact. energy: -1.094 local terms energy: -261.461555 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -82.784 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -805.103235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.103235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.131715 (E_RNA) where: Base-Base interactions energy: -557.624 where: short stacking energy: -228.330 Base-Backbone interact. energy: -0.146 local terms energy: -248.361843 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -74.308 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -776.715840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.715840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.178649 (E_RNA) where: Base-Base interactions energy: -528.040 where: short stacking energy: -215.189 Base-Backbone interact. energy: -1.907 local terms energy: -247.231671 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -70.591 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -770.169262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.169262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.117179 (E_RNA) where: Base-Base interactions energy: -523.962 where: short stacking energy: -210.614 Base-Backbone interact. energy: -0.515 local terms energy: -247.640391 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -67.591 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -678.167844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.167844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.305930 (E_RNA) where: Base-Base interactions energy: -467.207 where: short stacking energy: -226.676 Base-Backbone interact. energy: -1.039 local terms energy: -213.059483 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -62.426 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -669.406432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.406432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.153758 (E_RNA) where: Base-Base interactions energy: -446.947 where: short stacking energy: -189.609 Base-Backbone interact. energy: -0.191 local terms energy: -223.015849 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -59.305 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -635.995293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.995293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.329337 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -170.272 Base-Backbone interact. energy: 1.520 local terms energy: -229.551193 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -605.466101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.466101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.863232 (E_RNA) where: Base-Base interactions energy: -405.837 where: short stacking energy: -182.662 Base-Backbone interact. energy: 1.685 local terms energy: -203.711000 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -593.895452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.895452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.273621 (E_RNA) where: Base-Base interactions energy: -405.964 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.950 local terms energy: -189.360207 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -600.925244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.925244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.354242 (E_RNA) where: Base-Base interactions energy: -401.322 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.217 local terms energy: -201.815634 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -53.180 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -821.949897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.949897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.739435 (E_RNA) where: Base-Base interactions energy: -574.343 where: short stacking energy: -246.661 Base-Backbone interact. energy: -0.751 local terms energy: -248.644867 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -76.949 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -806.447151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.447151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.664992 (E_RNA) where: Base-Base interactions energy: -554.731 where: short stacking energy: -226.155 Base-Backbone interact. energy: -2.696 local terms energy: -250.237638 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -74.649 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -779.095207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.095207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.069507 (E_RNA) where: Base-Base interactions energy: -548.054 where: short stacking energy: -223.184 Base-Backbone interact. energy: -1.247 local terms energy: -230.768975 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -70.934 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -770.268023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.268023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.412645 (E_RNA) where: Base-Base interactions energy: -526.204 where: short stacking energy: -224.821 Base-Backbone interact. energy: -0.468 local terms energy: -244.740176 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -71.113 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -683.045526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.045526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.953070 (E_RNA) where: Base-Base interactions energy: -456.551 where: short stacking energy: -209.084 Base-Backbone interact. energy: -0.133 local terms energy: -228.268823 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -68.113 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -656.816786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.816786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.079760 (E_RNA) where: Base-Base interactions energy: -439.376 where: short stacking energy: -190.409 Base-Backbone interact. energy: -0.416 local terms energy: -219.288073 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -60.491 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -640.715092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.715092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.559747 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -187.408 Base-Backbone interact. energy: -0.413 local terms energy: -215.768765 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -57.246 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -609.671094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.671094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.017826 (E_RNA) where: Base-Base interactions energy: -415.214 where: short stacking energy: -184.415 Base-Backbone interact. energy: -0.034 local terms energy: -198.769815 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -619.731183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.731183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.658017 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -176.409 Base-Backbone interact. energy: 1.061 local terms energy: -196.748596 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -35.050 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -61.510 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -580.558174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.558174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.878101 (E_RNA) where: Base-Base interactions energy: -397.057 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.592 local terms energy: -186.229431 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -829.292768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.292768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.321477 (E_RNA) where: Base-Base interactions energy: -572.172 where: short stacking energy: -240.883 Base-Backbone interact. energy: -0.693 local terms energy: -258.456647 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -72.348 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -793.495866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.495866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.647405 (E_RNA) where: Base-Base interactions energy: -550.834 where: short stacking energy: -232.582 Base-Backbone interact. energy: -0.960 local terms energy: -242.853860 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -74.594 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -791.227961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.227961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.240667 (E_RNA) where: Base-Base interactions energy: -547.080 where: short stacking energy: -229.296 Base-Backbone interact. energy: -0.631 local terms energy: -245.529174 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -73.839 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -779.588779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.588779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.812062 (E_RNA) where: Base-Base interactions energy: -543.653 where: short stacking energy: -227.807 Base-Backbone interact. energy: -0.905 local terms energy: -236.254522 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -70.789 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -671.262259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.262259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.073976 (E_RNA) where: Base-Base interactions energy: -437.902 where: short stacking energy: -195.290 Base-Backbone interact. energy: -0.725 local terms energy: -234.446700 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -63.309 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -654.662267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.662267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.804091 (E_RNA) where: Base-Base interactions energy: -439.110 where: short stacking energy: -213.803 Base-Backbone interact. energy: -0.152 local terms energy: -217.542810 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -56.454 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -662.512451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.512451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.398376 (E_RNA) where: Base-Base interactions energy: -451.631 where: short stacking energy: -200.465 Base-Backbone interact. energy: 1.341 local terms energy: -214.108160 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -59.680 Dist. restrs. and SS energy: 1.886 (S_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: 129 Temperature: 1.250000 Total energy: -632.476094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.476094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.804986 (E_RNA) where: Base-Base interactions energy: -423.818 where: short stacking energy: -174.583 Base-Backbone interact. energy: -0.362 local terms energy: -210.625693 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -593.894336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.894336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.599453 (E_RNA) where: Base-Base interactions energy: -411.589 where: short stacking energy: -178.548 Base-Backbone interact. energy: -0.044 local terms energy: -187.966889 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -594.011803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.011803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.256307 (E_RNA) where: Base-Base interactions energy: -405.938 where: short stacking energy: -176.129 Base-Backbone interact. energy: -2.095 local terms energy: -187.222579 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -815.158952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.158952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.655681 (E_RNA) where: Base-Base interactions energy: -563.133 where: short stacking energy: -230.752 Base-Backbone interact. energy: -2.803 local terms energy: -250.720329 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -80.614 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -814.431761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.431761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.602968 (E_RNA) where: Base-Base interactions energy: -569.794 where: short stacking energy: -233.043 Base-Backbone interact. energy: -1.201 local terms energy: -245.608197 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -70.291 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -798.713053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.713053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.112529 (E_RNA) where: Base-Base interactions energy: -550.417 where: short stacking energy: -221.766 Base-Backbone interact. energy: -1.582 local terms energy: -248.114157 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -75.680 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -794.037610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.037610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.630114 (E_RNA) where: Base-Base interactions energy: -541.766 where: short stacking energy: -232.840 Base-Backbone interact. energy: -0.356 local terms energy: -254.507974 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -71.751 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -698.655871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.655871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.422948 (E_RNA) where: Base-Base interactions energy: -470.966 where: short stacking energy: -192.290 Base-Backbone interact. energy: -0.402 local terms energy: -230.054584 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -54.574 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -636.847667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.847667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.415904 (E_RNA) where: Base-Base interactions energy: -429.594 where: short stacking energy: -184.264 Base-Backbone interact. energy: -0.681 local terms energy: -208.140367 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -52.762 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -629.994611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.994611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.421579 (E_RNA) where: Base-Base interactions energy: -416.445 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.092 local terms energy: -214.884843 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -621.106111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.106111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.528922 (E_RNA) where: Base-Base interactions energy: -422.170 where: short stacking energy: -178.816 Base-Backbone interact. energy: -1.039 local terms energy: -200.319923 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -580.180668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.180668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.936770 (E_RNA) where: Base-Base interactions energy: -378.909 where: short stacking energy: -144.854 Base-Backbone interact. energy: -0.568 local terms energy: -202.459983 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -578.178008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.178008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.421373 (E_RNA) where: Base-Base interactions energy: -393.296 where: short stacking energy: -167.937 Base-Backbone interact. energy: 0.671 local terms energy: -186.796806 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -816.258467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.258467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.667268 (E_RNA) where: Base-Base interactions energy: -552.238 where: short stacking energy: -231.318 Base-Backbone interact. energy: -0.774 local terms energy: -264.655378 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -76.478 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -808.940759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.940759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.646006 (E_RNA) where: Base-Base interactions energy: -552.365 where: short stacking energy: -250.874 Base-Backbone interact. energy: -0.234 local terms energy: -258.047130 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -78.896 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -782.854004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.854004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.503198 (E_RNA) where: Base-Base interactions energy: -550.217 where: short stacking energy: -224.395 Base-Backbone interact. energy: 4.129 local terms energy: -238.415411 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -78.188 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -686.885674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.885674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.141584 (E_RNA) where: Base-Base interactions energy: -449.585 where: short stacking energy: -207.763 Base-Backbone interact. energy: -0.191 local terms energy: -238.365426 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -61.236 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -769.043477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.043477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.228512 (E_RNA) where: Base-Base interactions energy: -522.370 where: short stacking energy: -230.136 Base-Backbone interact. energy: -0.241 local terms energy: -247.617759 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -72.795 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -663.797336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.797336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.903929 (E_RNA) where: Base-Base interactions energy: -452.380 where: short stacking energy: -203.181 Base-Backbone interact. energy: -0.241 local terms energy: -215.282035 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -63.429 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -645.688615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.688615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.955195 (E_RNA) where: Base-Base interactions energy: -428.071 where: short stacking energy: -193.301 Base-Backbone interact. energy: -0.122 local terms energy: -218.761920 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -64.656 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -628.961668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.961668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.418885 (E_RNA) where: Base-Base interactions energy: -435.785 where: short stacking energy: -182.309 Base-Backbone interact. energy: -0.376 local terms energy: -197.258275 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -599.677796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.677796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.438422 (E_RNA) where: Base-Base interactions energy: -411.877 where: short stacking energy: -178.279 Base-Backbone interact. energy: -0.797 local terms energy: -189.764127 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -591.769364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.769364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.283422 (E_RNA) where: Base-Base interactions energy: -387.083 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.253 local terms energy: -206.947406 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -822.184879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.184879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.653813 (E_RNA) where: Base-Base interactions energy: -568.771 where: short stacking energy: -246.608 Base-Backbone interact. energy: -0.256 local terms energy: -253.626552 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -76.958 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -802.628040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.628040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.097988 (E_RNA) where: Base-Base interactions energy: -550.485 where: short stacking energy: -225.398 Base-Backbone interact. energy: -0.688 local terms energy: -253.924352 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -77.368 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -803.308467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.308467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.020864 (E_RNA) where: Base-Base interactions energy: -551.920 where: short stacking energy: -235.879 Base-Backbone interact. energy: -2.568 local terms energy: -250.532831 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -76.764 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -688.402190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.402190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.393399 (E_RNA) where: Base-Base interactions energy: -460.999 where: short stacking energy: -193.904 Base-Backbone interact. energy: 0.613 local terms energy: -229.007987 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -61.300 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -735.218405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.218405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.940453 (E_RNA) where: Base-Base interactions energy: -523.027 where: short stacking energy: -219.449 Base-Backbone interact. energy: 1.990 local terms energy: -216.904342 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -68.622 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -664.733576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.733576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.998676 (E_RNA) where: Base-Base interactions energy: -434.133 where: short stacking energy: -184.464 Base-Backbone interact. energy: -0.563 local terms energy: -231.302943 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -62.723 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -640.405528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.405528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.907554 (E_RNA) where: Base-Base interactions energy: -408.495 where: short stacking energy: -192.579 Base-Backbone interact. energy: -1.925 local terms energy: -232.487743 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -642.300347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.300347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.674869 (E_RNA) where: Base-Base interactions energy: -428.893 where: short stacking energy: -186.248 Base-Backbone interact. energy: 3.773 local terms energy: -218.554913 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -599.244389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.244389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.464469 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -165.226 Base-Backbone interact. energy: -1.079 local terms energy: -192.844476 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -588.161235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.161235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.227965 (E_RNA) where: Base-Base interactions energy: -395.337 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.954 local terms energy: -193.937315 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -819.433334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.433334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.835478 (E_RNA) where: Base-Base interactions energy: -560.383 where: short stacking energy: -243.244 Base-Backbone interact. energy: -0.529 local terms energy: -260.923751 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -80.130 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -818.340975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.340975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.257267 (E_RNA) where: Base-Base interactions energy: -538.504 where: short stacking energy: -220.038 Base-Backbone interact. energy: 3.453 local terms energy: -285.206679 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -60.389 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -74.449 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -767.967194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.967194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.171004 (E_RNA) where: Base-Base interactions energy: -519.238 where: short stacking energy: -229.105 Base-Backbone interact. energy: -0.164 local terms energy: -250.768611 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -77.698 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -771.651569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.651569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.807299 (E_RNA) where: Base-Base interactions energy: -524.927 where: short stacking energy: -222.573 Base-Backbone interact. energy: -1.394 local terms energy: -247.487168 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -70.960 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -686.154123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.154123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.019229 (E_RNA) where: Base-Base interactions energy: -446.519 where: short stacking energy: -192.668 Base-Backbone interact. energy: -0.733 local terms energy: -239.766694 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -62.181 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -659.570573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.570573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.351719 (E_RNA) where: Base-Base interactions energy: -449.153 where: short stacking energy: -189.951 Base-Backbone interact. energy: -0.593 local terms energy: -211.605587 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -632.961249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.961249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.107302 (E_RNA) where: Base-Base interactions energy: -426.375 where: short stacking energy: -180.206 Base-Backbone interact. energy: 0.233 local terms energy: -209.964963 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -615.566067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.566067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.150253 (E_RNA) where: Base-Base interactions energy: -426.705 where: short stacking energy: -179.628 Base-Backbone interact. energy: -1.209 local terms energy: -189.236232 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -54.022 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -644.982069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.982069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.718804 (E_RNA) where: Base-Base interactions energy: -439.359 where: short stacking energy: -184.804 Base-Backbone interact. energy: -1.503 local terms energy: -205.856055 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -577.863863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.863863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.465249 (E_RNA) where: Base-Base interactions energy: -405.380 where: short stacking energy: -164.575 Base-Backbone interact. energy: -1.413 local terms energy: -172.671997 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -36.246 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -823.574738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.574738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.684574 (E_RNA) where: Base-Base interactions energy: -575.665 where: short stacking energy: -246.427 Base-Backbone interact. energy: -1.227 local terms energy: -247.792964 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -75.836 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -821.327984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.327984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.137029 (E_RNA) where: Base-Base interactions energy: -574.382 where: short stacking energy: -244.081 Base-Backbone interact. energy: -1.284 local terms energy: -246.470477 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -73.899 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -782.148711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.148711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.426553 (E_RNA) where: Base-Base interactions energy: -536.328 where: short stacking energy: -219.104 Base-Backbone interact. energy: -0.429 local terms energy: -246.669223 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -69.875 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -771.623123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.623123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.724684 (E_RNA) where: Base-Base interactions energy: -528.603 where: short stacking energy: -218.272 Base-Backbone interact. energy: -0.608 local terms energy: -244.514028 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -66.879 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -683.704827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.704827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.608317 (E_RNA) where: Base-Base interactions energy: -460.494 where: short stacking energy: -208.792 Base-Backbone interact. energy: -0.169 local terms energy: -223.945170 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -63.602 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -657.087412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.087412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.829095 (E_RNA) where: Base-Base interactions energy: -445.253 where: short stacking energy: -191.865 Base-Backbone interact. energy: -1.309 local terms energy: -211.267140 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -57.915 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -631.876356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.876356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.657264 (E_RNA) where: Base-Base interactions energy: -420.678 where: short stacking energy: -174.342 Base-Backbone interact. energy: -0.548 local terms energy: -212.431396 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -620.393807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.393807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.582959 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -167.913 Base-Backbone interact. energy: 1.120 local terms energy: -195.504969 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -595.150284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.150284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.330920 (E_RNA) where: Base-Base interactions energy: -421.804 where: short stacking energy: -178.567 Base-Backbone interact. energy: -0.580 local terms energy: -173.946591 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -600.270727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.270727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.629399 (E_RNA) where: Base-Base interactions energy: -409.493 where: short stacking energy: -163.287 Base-Backbone interact. energy: -0.449 local terms energy: -191.686894 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -826.303547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.303547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.946384 (E_RNA) where: Base-Base interactions energy: -569.463 where: short stacking energy: -250.393 Base-Backbone interact. energy: -0.042 local terms energy: -257.441324 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -78.399 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -831.572253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.572253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.092131 (E_RNA) where: Base-Base interactions energy: -571.528 where: short stacking energy: -241.973 Base-Backbone interact. energy: -0.915 local terms energy: -261.649744 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -78.482 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -775.669424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.669424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.125527 (E_RNA) where: Base-Base interactions energy: -527.576 where: short stacking energy: -222.631 Base-Backbone interact. energy: -0.030 local terms energy: -249.520194 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -74.262 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -777.265251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.265251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.370821 (E_RNA) where: Base-Base interactions energy: -532.988 where: short stacking energy: -232.103 Base-Backbone interact. energy: -0.381 local terms energy: -247.002606 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -74.449 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -678.315954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.315954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.908079 (E_RNA) where: Base-Base interactions energy: -459.051 where: short stacking energy: -204.972 Base-Backbone interact. energy: 0.354 local terms energy: -220.210341 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -647.911774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.911774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.818240 (E_RNA) where: Base-Base interactions energy: -435.451 where: short stacking energy: -182.082 Base-Backbone interact. energy: -2.076 local terms energy: -212.290765 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -56.711 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -642.197062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.197062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.066391 (E_RNA) where: Base-Base interactions energy: -422.609 where: short stacking energy: -170.937 Base-Backbone interact. energy: 0.062 local terms energy: -220.519482 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -55.082 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -620.738351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.738351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.684541 (E_RNA) where: Base-Base interactions energy: -413.670 where: short stacking energy: -174.032 Base-Backbone interact. energy: -0.625 local terms energy: -207.388748 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -55.794 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -596.323697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.323697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.521766 (E_RNA) where: Base-Base interactions energy: -421.355 where: short stacking energy: -167.960 Base-Backbone interact. energy: -0.997 local terms energy: -175.169674 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -592.965561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.965561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.915506 (E_RNA) where: Base-Base interactions energy: -395.355 where: short stacking energy: -158.749 Base-Backbone interact. energy: -0.481 local terms energy: -200.079731 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -837.917020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.917020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.625025 (E_RNA) where: Base-Base interactions energy: -577.786 where: short stacking energy: -243.733 Base-Backbone interact. energy: -0.934 local terms energy: -259.905291 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -72.168 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -814.689453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.689453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.110554 (E_RNA) where: Base-Base interactions energy: -564.236 where: short stacking energy: -235.413 Base-Backbone interact. energy: -3.283 local terms energy: -248.591566 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -74.074 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -783.721295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.721295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.089629 (E_RNA) where: Base-Base interactions energy: -535.994 where: short stacking energy: -226.766 Base-Backbone interact. energy: -0.691 local terms energy: -248.404315 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -66.963 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -768.272132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.272132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.204514 (E_RNA) where: Base-Base interactions energy: -527.289 where: short stacking energy: -218.770 Base-Backbone interact. energy: -0.249 local terms energy: -241.665963 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -68.949 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -684.599762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.599762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.619269 (E_RNA) where: Base-Base interactions energy: -447.813 where: short stacking energy: -195.974 Base-Backbone interact. energy: -1.052 local terms energy: -236.754474 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -60.074 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -636.601492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.601492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.427170 (E_RNA) where: Base-Base interactions energy: -440.316 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.942 local terms energy: -196.169869 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -647.882457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.882457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.247815 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -196.218 Base-Backbone interact. energy: -1.307 local terms energy: -216.070131 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -59.570 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -612.149148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.149148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.761253 (E_RNA) where: Base-Base interactions energy: -415.663 where: short stacking energy: -178.837 Base-Backbone interact. energy: -1.819 local terms energy: -196.278650 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -612.985305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.985305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.572887 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -174.331 Base-Backbone interact. energy: -0.944 local terms energy: -206.804412 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -574.334029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.334029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.521552 (E_RNA) where: Base-Base interactions energy: -386.334 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.077 local terms energy: -189.110567 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -848.999450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.999450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.640541 (E_RNA) where: Base-Base interactions energy: -583.321 where: short stacking energy: -246.571 Base-Backbone interact. energy: -0.774 local terms energy: -265.545669 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -74.078 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -819.370836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.370836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.921330 (E_RNA) where: Base-Base interactions energy: -571.903 where: short stacking energy: -251.570 Base-Backbone interact. energy: 0.035 local terms energy: -249.052821 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -77.281 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -789.034632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.034632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.641092 (E_RNA) where: Base-Base interactions energy: -533.015 where: short stacking energy: -231.566 Base-Backbone interact. energy: -2.353 local terms energy: -255.272337 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -74.956 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -772.707915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.707915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.072903 (E_RNA) where: Base-Base interactions energy: -523.431 where: short stacking energy: -225.499 Base-Backbone interact. energy: -0.151 local terms energy: -250.491177 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -78.130 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -670.977212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.977212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.295319 (E_RNA) where: Base-Base interactions energy: -444.658 where: short stacking energy: -198.755 Base-Backbone interact. energy: -0.716 local terms energy: -226.920689 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -65.412 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -673.621155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.621155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.139412 (E_RNA) where: Base-Base interactions energy: -468.915 where: short stacking energy: -202.209 Base-Backbone interact. energy: -1.071 local terms energy: -205.154056 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -60.506 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -625.839784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.839784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.895961 (E_RNA) where: Base-Base interactions energy: -426.882 where: short stacking energy: -161.538 Base-Backbone interact. energy: 0.110 local terms energy: -200.123412 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -620.152091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.152091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.558761 (E_RNA) where: Base-Base interactions energy: -412.451 where: short stacking energy: -180.621 Base-Backbone interact. energy: 0.014 local terms energy: -209.121252 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -54.022 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -587.778558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.778558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.966475 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.897 local terms energy: -189.818012 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -581.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.830360 (E_RNA) where: Base-Base interactions energy: -401.075 where: short stacking energy: -173.431 Base-Backbone interact. energy: -0.841 local terms energy: -180.914874 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -839.902752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.902752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.591819 (E_RNA) where: Base-Base interactions energy: -567.848 where: short stacking energy: -237.590 Base-Backbone interact. energy: -0.727 local terms energy: -272.017508 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -79.478 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -813.658524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.658524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.687343 (E_RNA) where: Base-Base interactions energy: -546.054 where: short stacking energy: -233.702 Base-Backbone interact. energy: 1.271 local terms energy: -271.904528 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -75.507 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -792.132772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.132772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.696943 (E_RNA) where: Base-Base interactions energy: -548.806 where: short stacking energy: -223.193 Base-Backbone interact. energy: 2.459 local terms energy: -247.349451 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -770.582516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.582516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.021089 (E_RNA) where: Base-Base interactions energy: -523.173 where: short stacking energy: -225.038 Base-Backbone interact. energy: -1.303 local terms energy: -248.545405 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -71.665 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -670.427325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.427325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.995716 (E_RNA) where: Base-Base interactions energy: -456.608 where: short stacking energy: -204.574 Base-Backbone interact. energy: -0.365 local terms energy: -214.021813 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -58.239 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -657.390382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.390382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.302490 (E_RNA) where: Base-Base interactions energy: -437.235 where: short stacking energy: -186.447 Base-Backbone interact. energy: -1.167 local terms energy: -220.899626 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -61.112 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -639.136393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.136393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.894736 (E_RNA) where: Base-Base interactions energy: -426.391 where: short stacking energy: -187.396 Base-Backbone interact. energy: -0.491 local terms energy: -215.012748 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -54.087 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -644.991349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.991349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.958624 (E_RNA) where: Base-Base interactions energy: -415.456 where: short stacking energy: -185.723 Base-Backbone interact. energy: -0.287 local terms energy: -232.215987 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -61.105 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -615.055181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.055181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.010687 (E_RNA) where: Base-Base interactions energy: -411.560 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.983 local terms energy: -204.467166 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -561.052457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.052457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.337031 (E_RNA) where: Base-Base interactions energy: -380.597 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.342 local terms energy: -181.398327 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -834.599799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.599799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.564102 (E_RNA) where: Base-Base interactions energy: -578.135 where: short stacking energy: -231.799 Base-Backbone interact. energy: -0.320 local terms energy: -258.109500 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -77.680 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -795.581863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.581863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.257791 (E_RNA) where: Base-Base interactions energy: -549.076 where: short stacking energy: -235.910 Base-Backbone interact. energy: -0.795 local terms energy: -247.387284 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -71.295 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -803.398779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.398779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.587377 (E_RNA) where: Base-Base interactions energy: -549.148 where: short stacking energy: -240.951 Base-Backbone interact. energy: -0.251 local terms energy: -256.188327 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -78.095 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -762.071625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.071625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.469777 (E_RNA) where: Base-Base interactions energy: -524.504 where: short stacking energy: -219.943 Base-Backbone interact. energy: -0.677 local terms energy: -237.288449 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -74.589 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -661.170077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.170077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.683783 (E_RNA) where: Base-Base interactions energy: -438.561 where: short stacking energy: -195.965 Base-Backbone interact. energy: -1.827 local terms energy: -223.295454 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -59.947 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -640.386526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.386526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.621323 (E_RNA) where: Base-Base interactions energy: -431.382 where: short stacking energy: -183.758 Base-Backbone interact. energy: -0.285 local terms energy: -210.954073 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -653.213586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.213586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.356411 (E_RNA) where: Base-Base interactions energy: -441.567 where: short stacking energy: -189.015 Base-Backbone interact. energy: -0.696 local terms energy: -214.093026 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -633.110011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.110011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.016216 (E_RNA) where: Base-Base interactions energy: -449.314 where: short stacking energy: -186.144 Base-Backbone interact. energy: -0.369 local terms energy: -185.333385 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -609.623062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.623062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.783325 (E_RNA) where: Base-Base interactions energy: -407.845 where: short stacking energy: -174.516 Base-Backbone interact. energy: -1.054 local terms energy: -202.885126 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -580.817951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.817951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.389448 (E_RNA) where: Base-Base interactions energy: -377.855 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.693 local terms energy: -204.842416 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -845.951976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.951976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.595244 (E_RNA) where: Base-Base interactions energy: -577.356 where: short stacking energy: -249.100 Base-Backbone interact. energy: -0.404 local terms energy: -269.835685 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -77.818 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -819.005853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.005853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.220341 (E_RNA) where: Base-Base interactions energy: -556.360 where: short stacking energy: -243.680 Base-Backbone interact. energy: 0.024 local terms energy: -264.884400 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -75.854 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -761.462321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.462321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.819276 (E_RNA) where: Base-Base interactions energy: -516.913 where: short stacking energy: -215.011 Base-Backbone interact. energy: 0.238 local terms energy: -246.144526 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -66.059 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -766.388591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.388591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.933618 (E_RNA) where: Base-Base interactions energy: -531.366 where: short stacking energy: -208.616 Base-Backbone interact. energy: -1.208 local terms energy: -234.359163 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -71.286 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -691.284278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.284278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.264472 (E_RNA) where: Base-Base interactions energy: -459.724 where: short stacking energy: -213.476 Base-Backbone interact. energy: -2.078 local terms energy: -230.461820 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -67.500 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -660.034342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.034342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.780672 (E_RNA) where: Base-Base interactions energy: -448.167 where: short stacking energy: -193.816 Base-Backbone interact. energy: -0.643 local terms energy: -211.971027 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -56.491 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -635.137169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.137169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.943697 (E_RNA) where: Base-Base interactions energy: -432.675 where: short stacking energy: -179.807 Base-Backbone interact. energy: -0.908 local terms energy: -202.360113 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -626.044988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.044988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.878979 (E_RNA) where: Base-Base interactions energy: -417.184 where: short stacking energy: -191.247 Base-Backbone interact. energy: -0.887 local terms energy: -210.808145 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -55.265 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -606.763064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.763064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.399978 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.786 local terms energy: -204.265945 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -597.643818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.643818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.142901 (E_RNA) where: Base-Base interactions energy: -409.826 where: short stacking energy: -179.990 Base-Backbone interact. energy: -1.582 local terms energy: -189.734664 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -56.170 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -845.378725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.378725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.573139 (E_RNA) where: Base-Base interactions energy: -574.237 where: short stacking energy: -242.172 Base-Backbone interact. energy: -0.774 local terms energy: -272.561845 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -79.088 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -779.495631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.495631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.697139 (E_RNA) where: Base-Base interactions energy: -539.473 where: short stacking energy: -224.440 Base-Backbone interact. energy: -0.550 local terms energy: -241.674111 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -65.457 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -779.741404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.741404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.965294 (E_RNA) where: Base-Base interactions energy: -539.591 where: short stacking energy: -222.132 Base-Backbone interact. energy: -0.631 local terms energy: -240.743184 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -67.940 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -758.982837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.982837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.459150 (E_RNA) where: Base-Base interactions energy: -519.077 where: short stacking energy: -209.240 Base-Backbone interact. energy: -1.519 local terms energy: -239.863148 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -65.352 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -695.348814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.348814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.719733 (E_RNA) where: Base-Base interactions energy: -483.320 where: short stacking energy: -209.378 Base-Backbone interact. energy: -0.764 local terms energy: -211.635326 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -644.487144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.487144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.252843 (E_RNA) where: Base-Base interactions energy: -451.312 where: short stacking energy: -185.283 Base-Backbone interact. energy: 1.666 local terms energy: -196.606384 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -643.315265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.315265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.105776 (E_RNA) where: Base-Base interactions energy: -424.414 where: short stacking energy: -190.082 Base-Backbone interact. energy: -1.771 local terms energy: -218.919836 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -56.973 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -654.230912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.230912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.394133 (E_RNA) where: Base-Base interactions energy: -431.709 where: short stacking energy: -192.732 Base-Backbone interact. energy: 1.173 local terms energy: -224.858199 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -63.097 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -602.618633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.618633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.010485 (E_RNA) where: Base-Base interactions energy: -412.537 where: short stacking energy: -175.008 Base-Backbone interact. energy: -0.077 local terms energy: -191.396371 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -594.732959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.732959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.078116 (E_RNA) where: Base-Base interactions energy: -406.839 where: short stacking energy: -174.055 Base-Backbone interact. energy: -0.891 local terms energy: -190.347909 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -793.615094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.615094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.640001 (E_RNA) where: Base-Base interactions energy: -543.857 where: short stacking energy: -234.838 Base-Backbone interact. energy: -1.984 local terms energy: -248.799760 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -69.242 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -829.898085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.898085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.683654 (E_RNA) where: Base-Base interactions energy: -589.199 where: short stacking energy: -251.092 Base-Backbone interact. energy: 0.519 local terms energy: -244.003499 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -78.627 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -792.971594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.971594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.705059 (E_RNA) where: Base-Base interactions energy: -550.100 where: short stacking energy: -226.322 Base-Backbone interact. energy: 0.411 local terms energy: -245.016069 where: bonds (distance) C4'-P energy: -49.639 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -70.701 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -761.964455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.964455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.901126 (E_RNA) where: Base-Base interactions energy: -529.726 where: short stacking energy: -220.679 Base-Backbone interact. energy: -2.165 local terms energy: -232.010799 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -65.198 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -675.629185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.629185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.029639 (E_RNA) where: Base-Base interactions energy: -461.254 where: short stacking energy: -194.826 Base-Backbone interact. energy: 0.565 local terms energy: -216.340492 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -54.096 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -658.641306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.641306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.331196 (E_RNA) where: Base-Base interactions energy: -449.126 where: short stacking energy: -195.001 Base-Backbone interact. energy: -0.455 local terms energy: -211.749384 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -64.699 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -640.300952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.300952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.239097 (E_RNA) where: Base-Base interactions energy: -428.916 where: short stacking energy: -195.199 Base-Backbone interact. energy: 0.653 local terms energy: -213.975969 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -57.649 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -632.853449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.853449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.292812 (E_RNA) where: Base-Base interactions energy: -420.993 where: short stacking energy: -171.433 Base-Backbone interact. energy: -2.058 local terms energy: -211.242219 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -55.179 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -617.286130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.286130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.776995 (E_RNA) where: Base-Base interactions energy: -420.254 where: short stacking energy: -185.882 Base-Backbone interact. energy: -0.385 local terms energy: -199.138075 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -577.021958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.021958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.286881 (E_RNA) where: Base-Base interactions energy: -395.208 where: short stacking energy: -164.594 Base-Backbone interact. energy: 0.418 local terms energy: -187.496719 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -808.586138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.586138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.042379 (E_RNA) where: Base-Base interactions energy: -541.434 where: short stacking energy: -229.693 Base-Backbone interact. energy: -0.389 local terms energy: -268.218814 where: bonds (distance) C4'-P energy: -53.159 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -70.111 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -818.087022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.087022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.262271 (E_RNA) where: Base-Base interactions energy: -552.522 where: short stacking energy: -238.694 Base-Backbone interact. energy: -0.288 local terms energy: -267.451705 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -80.012 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -779.113800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.113800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.527244 (E_RNA) where: Base-Base interactions energy: -529.799 where: short stacking energy: -225.771 Base-Backbone interact. energy: -1.190 local terms energy: -249.538109 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -54.624 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -72.107 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -750.490887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.490887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.974398 (E_RNA) where: Base-Base interactions energy: -520.871 where: short stacking energy: -203.092 Base-Backbone interact. energy: -1.240 local terms energy: -229.863242 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -58.325 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -668.662999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.662999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.180397 (E_RNA) where: Base-Base interactions energy: -435.526 where: short stacking energy: -199.969 Base-Backbone interact. energy: 0.606 local terms energy: -235.261172 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -61.864 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -690.274317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.274317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.753170 (E_RNA) where: Base-Base interactions energy: -482.782 where: short stacking energy: -211.968 Base-Backbone interact. energy: -0.116 local terms energy: -208.855155 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -61.149 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -637.519314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.519314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.041597 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -184.553 Base-Backbone interact. energy: -1.082 local terms energy: -204.209279 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -629.703107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.703107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.962535 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -172.517 Base-Backbone interact. energy: -0.189 local terms energy: -214.855051 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -614.209960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.209960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.434077 (E_RNA) where: Base-Base interactions energy: -419.540 where: short stacking energy: -184.209 Base-Backbone interact. energy: -0.678 local terms energy: -195.215750 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -57.487 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -557.508361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.508361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.096206 (E_RNA) where: Base-Base interactions energy: -383.701 where: short stacking energy: -154.253 Base-Backbone interact. energy: 0.655 local terms energy: -177.049765 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -839.976506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.976506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.415974 (E_RNA) where: Base-Base interactions energy: -579.769 where: short stacking energy: -245.895 Base-Backbone interact. energy: -1.364 local terms energy: -260.282859 where: bonds (distance) C4'-P energy: -51.989 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -73.535 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -811.543356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.543356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.629241 (E_RNA) where: Base-Base interactions energy: -561.640 where: short stacking energy: -242.442 Base-Backbone interact. energy: 0.004 local terms energy: -250.993109 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -74.815 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -800.269242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.269242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.548889 (E_RNA) where: Base-Base interactions energy: -560.761 where: short stacking energy: -225.737 Base-Backbone interact. energy: -2.066 local terms energy: -237.721792 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -64.471 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -742.642491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.642491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.919223 (E_RNA) where: Base-Base interactions energy: -514.400 where: short stacking energy: -213.420 Base-Backbone interact. energy: 0.806 local terms energy: -230.324975 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -710.273083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.273083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.900222 (E_RNA) where: Base-Base interactions energy: -478.105 where: short stacking energy: -217.041 Base-Backbone interact. energy: -0.710 local terms energy: -232.085256 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -68.176 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -656.718076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.718076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.365153 (E_RNA) where: Base-Base interactions energy: -457.043 where: short stacking energy: -186.240 Base-Backbone interact. energy: -0.051 local terms energy: -201.271353 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -57.468 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -636.382714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.382714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.155710 (E_RNA) where: Base-Base interactions energy: -424.704 where: short stacking energy: -173.994 Base-Backbone interact. energy: 0.704 local terms energy: -214.156142 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -53.664 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -623.460833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.460833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.280246 (E_RNA) where: Base-Base interactions energy: -435.532 where: short stacking energy: -170.848 Base-Backbone interact. energy: 1.256 local terms energy: -191.004405 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -618.107169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.107169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.338179 (E_RNA) where: Base-Base interactions energy: -409.020 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.800 local terms energy: -209.517686 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -555.200919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.200919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.740235 (E_RNA) where: Base-Base interactions energy: -370.823 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.699 local terms energy: -185.218460 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -832.190837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.190837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.874282 (E_RNA) where: Base-Base interactions energy: -579.936 where: short stacking energy: -246.381 Base-Backbone interact. energy: -0.642 local terms energy: -253.296145 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -79.024 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -816.892105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.892105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.386708 (E_RNA) where: Base-Base interactions energy: -561.343 where: short stacking energy: -224.411 Base-Backbone interact. energy: -2.080 local terms energy: -253.963359 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -74.186 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -800.439749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.439749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.334908 (E_RNA) where: Base-Base interactions energy: -548.972 where: short stacking energy: -238.408 Base-Backbone interact. energy: -0.381 local terms energy: -251.982660 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -76.909 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -733.487990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.487990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.897229 (E_RNA) where: Base-Base interactions energy: -508.024 where: short stacking energy: -208.676 Base-Backbone interact. energy: -0.756 local terms energy: -226.117819 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -67.954 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -740.291742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.291742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.304309 (E_RNA) where: Base-Base interactions energy: -501.067 where: short stacking energy: -221.749 Base-Backbone interact. energy: 1.150 local terms energy: -242.387190 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -69.631 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -657.068212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.068212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.322054 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -187.950 Base-Backbone interact. energy: 1.967 local terms energy: -228.835193 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -60.401 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -656.805050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.805050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.376258 (E_RNA) where: Base-Base interactions energy: -440.937 where: short stacking energy: -186.520 Base-Backbone interact. energy: 0.046 local terms energy: -217.485306 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -64.230 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -625.651750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.651750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.892928 (E_RNA) where: Base-Base interactions energy: -403.664 where: short stacking energy: -180.425 Base-Backbone interact. energy: -1.485 local terms energy: -222.744176 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -56.205 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -606.815704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.815704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.933147 (E_RNA) where: Base-Base interactions energy: -424.639 where: short stacking energy: -175.204 Base-Backbone interact. energy: 0.367 local terms energy: -185.660562 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -547.459483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.459483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.493141 (E_RNA) where: Base-Base interactions energy: -360.280 where: short stacking energy: -153.027 Base-Backbone interact. energy: 0.686 local terms energy: -193.898963 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -825.034086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.034086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.413081 (E_RNA) where: Base-Base interactions energy: -558.263 where: short stacking energy: -247.825 Base-Backbone interact. energy: -0.066 local terms energy: -268.083466 where: bonds (distance) C4'-P energy: -54.667 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -81.905 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -825.606729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.606729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.093451 (E_RNA) where: Base-Base interactions energy: -570.154 where: short stacking energy: -238.015 Base-Backbone interact. energy: -1.338 local terms energy: -255.600700 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -79.106 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -790.545584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.545584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.452593 (E_RNA) where: Base-Base interactions energy: -536.915 where: short stacking energy: -233.051 Base-Backbone interact. energy: 0.166 local terms energy: -255.704225 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -78.150 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -710.020783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.020783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.888333 (E_RNA) where: Base-Base interactions energy: -470.743 where: short stacking energy: -217.836 Base-Backbone interact. energy: 3.570 local terms energy: -244.714760 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -68.689 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -658.727590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.727590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.331779 (E_RNA) where: Base-Base interactions energy: -453.053 where: short stacking energy: -197.303 Base-Backbone interact. energy: -0.324 local terms energy: -205.954535 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -695.555571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.555571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.795550 (E_RNA) where: Base-Base interactions energy: -472.117 where: short stacking energy: -192.531 Base-Backbone interact. energy: -0.177 local terms energy: -224.501881 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -63.539 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -643.074814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.074814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.124069 (E_RNA) where: Base-Base interactions energy: -432.014 where: short stacking energy: -161.113 Base-Backbone interact. energy: -0.848 local terms energy: -211.262925 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -614.586951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.586951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.494267 (E_RNA) where: Base-Base interactions energy: -419.443 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.830 local terms energy: -197.221448 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -581.622454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.622454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.149787 (E_RNA) where: Base-Base interactions energy: -390.775 where: short stacking energy: -168.643 Base-Backbone interact. energy: -1.214 local terms energy: -191.160536 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -54.421 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -616.216400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.216400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.180859 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -188.450 Base-Backbone interact. energy: -0.322 local terms energy: -190.571363 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -54.306 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -831.802948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.802948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.197505 (E_RNA) where: Base-Base interactions energy: -559.637 where: short stacking energy: -243.865 Base-Backbone interact. energy: -1.824 local terms energy: -271.736803 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -70.838 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -827.570785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.570785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.971642 (E_RNA) where: Base-Base interactions energy: -573.879 where: short stacking energy: -238.372 Base-Backbone interact. energy: -1.329 local terms energy: -253.763017 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -72.168 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -773.781978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.781978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.313987 (E_RNA) where: Base-Base interactions energy: -527.468 where: short stacking energy: -217.255 Base-Backbone interact. energy: -0.449 local terms energy: -247.396474 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -67.936 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -713.350950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.350950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.464753 (E_RNA) where: Base-Base interactions energy: -487.771 where: short stacking energy: -205.277 Base-Backbone interact. energy: -0.547 local terms energy: -227.146202 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -64.348 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -671.614208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.614208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.995665 (E_RNA) where: Base-Base interactions energy: -459.965 where: short stacking energy: -190.267 Base-Backbone interact. energy: 0.290 local terms energy: -213.320192 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -58.154 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -715.294757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.294757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.128386 (E_RNA) where: Base-Base interactions energy: -484.755 where: short stacking energy: -195.273 Base-Backbone interact. energy: -1.496 local terms energy: -229.877624 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -62.798 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -631.351258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.351258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.300332 (E_RNA) where: Base-Base interactions energy: -438.573 where: short stacking energy: -174.881 Base-Backbone interact. energy: -1.689 local terms energy: -195.038771 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -613.126714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.126714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.890523 (E_RNA) where: Base-Base interactions energy: -421.741 where: short stacking energy: -167.421 Base-Backbone interact. energy: 0.948 local terms energy: -194.097827 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -590.746862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.746862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.106876 (E_RNA) where: Base-Base interactions energy: -391.744 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.583 local terms energy: -201.779918 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -586.858454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.858454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.844672 (E_RNA) where: Base-Base interactions energy: -389.362 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.381 local terms energy: -199.102060 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -839.139219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.139219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.704022 (E_RNA) where: Base-Base interactions energy: -580.842 where: short stacking energy: -244.697 Base-Backbone interact. energy: -0.490 local terms energy: -260.372307 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -73.957 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -806.994649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.994649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.936687 (E_RNA) where: Base-Base interactions energy: -542.470 where: short stacking energy: -230.827 Base-Backbone interact. energy: -0.127 local terms energy: -265.339711 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -45.834 tors. eta vs tors. theta energy: -76.177 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -785.447174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.447174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.346273 (E_RNA) where: Base-Base interactions energy: -540.515 where: short stacking energy: -224.336 Base-Backbone interact. energy: -0.602 local terms energy: -246.229488 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -71.702 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -716.068853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.068853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.351132 (E_RNA) where: Base-Base interactions energy: -473.890 where: short stacking energy: -206.758 Base-Backbone interact. energy: -0.695 local terms energy: -241.766873 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -66.299 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -721.943778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.943778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.486346 (E_RNA) where: Base-Base interactions energy: -492.672 where: short stacking energy: -204.458 Base-Backbone interact. energy: 0.240 local terms energy: -231.054180 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -60.601 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -641.030096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.030096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.666908 (E_RNA) where: Base-Base interactions energy: -424.447 where: short stacking energy: -186.976 Base-Backbone interact. energy: -2.066 local terms energy: -216.153537 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -56.443 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -641.057197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.057197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.692146 (E_RNA) where: Base-Base interactions energy: -437.105 where: short stacking energy: -182.844 Base-Backbone interact. energy: 1.711 local terms energy: -208.297693 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -613.243864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.243864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.104530 (E_RNA) where: Base-Base interactions energy: -416.476 where: short stacking energy: -181.830 Base-Backbone interact. energy: -0.421 local terms energy: -198.207502 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -59.495 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -613.144969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.144969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.320709 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -165.157 Base-Backbone interact. energy: -2.980 local terms energy: -193.234416 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -581.058020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.058020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.092451 (E_RNA) where: Base-Base interactions energy: -403.854 where: short stacking energy: -175.727 Base-Backbone interact. energy: 0.221 local terms energy: -182.459299 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -832.193734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.193734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.810353 (E_RNA) where: Base-Base interactions energy: -572.920 where: short stacking energy: -251.076 Base-Backbone interact. energy: 0.638 local terms energy: -262.528197 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -76.927 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -804.479402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.479402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.476695 (E_RNA) where: Base-Base interactions energy: -536.524 where: short stacking energy: -236.037 Base-Backbone interact. energy: -1.471 local terms energy: -267.482382 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -73.524 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -788.467439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.467439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.118087 (E_RNA) where: Base-Base interactions energy: -537.802 where: short stacking energy: -233.242 Base-Backbone interact. energy: -3.422 local terms energy: -248.893432 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -78.737 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -740.330360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.330360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.997374 (E_RNA) where: Base-Base interactions energy: -498.116 where: short stacking energy: -204.754 Base-Backbone interact. energy: 1.367 local terms energy: -244.248872 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -66.224 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -691.742818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.742818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.232449 (E_RNA) where: Base-Base interactions energy: -463.963 where: short stacking energy: -208.142 Base-Backbone interact. energy: -0.455 local terms energy: -229.814063 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -57.386 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -648.155311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.155311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.515747 (E_RNA) where: Base-Base interactions energy: -443.037 where: short stacking energy: -187.848 Base-Backbone interact. energy: -0.483 local terms energy: -205.996490 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -54.949 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -628.856814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.856814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.738887 (E_RNA) where: Base-Base interactions energy: -414.332 where: short stacking energy: -176.243 Base-Backbone interact. energy: 1.068 local terms energy: -219.475022 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -61.418 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -656.894975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.894975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.425508 (E_RNA) where: Base-Base interactions energy: -414.339 where: short stacking energy: -177.160 Base-Backbone interact. energy: 1.107 local terms energy: -244.194093 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -58.835 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -620.579661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.579661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.729428 (E_RNA) where: Base-Base interactions energy: -426.347 where: short stacking energy: -181.815 Base-Backbone interact. energy: -0.755 local terms energy: -196.626674 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -561.509443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.509443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.166665 (E_RNA) where: Base-Base interactions energy: -381.336 where: short stacking energy: -177.304 Base-Backbone interact. energy: 2.703 local terms energy: -186.533901 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -830.577045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.577045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.207752 (E_RNA) where: Base-Base interactions energy: -575.909 where: short stacking energy: -234.697 Base-Backbone interact. energy: -1.737 local terms energy: -254.561377 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -74.379 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -811.497975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.497975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.743464 (E_RNA) where: Base-Base interactions energy: -558.078 where: short stacking energy: -241.839 Base-Backbone interact. energy: -0.757 local terms energy: -254.908617 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -77.641 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -797.495981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.495981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.469583 (E_RNA) where: Base-Base interactions energy: -553.771 where: short stacking energy: -228.898 Base-Backbone interact. energy: -0.873 local terms energy: -246.825215 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -38.661 tors. eta vs tors. theta energy: -76.159 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -727.658539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.658539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.803915 (E_RNA) where: Base-Base interactions energy: -484.631 where: short stacking energy: -209.399 Base-Backbone interact. energy: 0.705 local terms energy: -244.877915 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -63.606 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -712.688823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.688823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.882574 (E_RNA) where: Base-Base interactions energy: -465.202 where: short stacking energy: -224.900 Base-Backbone interact. energy: -0.464 local terms energy: -249.216508 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -62.221 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -630.816440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.816440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.035846 (E_RNA) where: Base-Base interactions energy: -419.522 where: short stacking energy: -184.128 Base-Backbone interact. energy: 1.190 local terms energy: -214.703717 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -58.029 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -649.490626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.490626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.783124 (E_RNA) where: Base-Base interactions energy: -438.440 where: short stacking energy: -196.254 Base-Backbone interact. energy: -0.597 local terms energy: -211.745713 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -631.957641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.957641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.741707 (E_RNA) where: Base-Base interactions energy: -412.595 where: short stacking energy: -176.823 Base-Backbone interact. energy: -1.636 local terms energy: -219.510817 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -599.981092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.981092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.263958 (E_RNA) where: Base-Base interactions energy: -403.957 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.621 local terms energy: -196.685623 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -555.952552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.952552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.036686 (E_RNA) where: Base-Base interactions energy: -359.486 where: short stacking energy: -145.200 Base-Backbone interact. energy: 1.926 local terms energy: -200.476530 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -841.876868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.876868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.644989 (E_RNA) where: Base-Base interactions energy: -573.579 where: short stacking energy: -245.006 Base-Backbone interact. energy: -1.089 local terms energy: -269.976537 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -77.731 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -809.191522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.191522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.013504 (E_RNA) where: Base-Base interactions energy: -557.686 where: short stacking energy: -234.121 Base-Backbone interact. energy: -1.019 local terms energy: -252.308647 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -75.805 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -793.503316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.503316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.366352 (E_RNA) where: Base-Base interactions energy: -549.085 where: short stacking energy: -227.352 Base-Backbone interact. energy: -0.563 local terms energy: -245.718074 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -74.362 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -704.233599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.233599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.711652 (E_RNA) where: Base-Base interactions energy: -475.264 where: short stacking energy: -202.920 Base-Backbone interact. energy: -0.907 local terms energy: -230.541343 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -60.875 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -702.787796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.787796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.946699 (E_RNA) where: Base-Base interactions energy: -479.003 where: short stacking energy: -221.365 Base-Backbone interact. energy: 0.009 local terms energy: -224.953562 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -66.968 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -664.902206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.902206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.396128 (E_RNA) where: Base-Base interactions energy: -439.307 where: short stacking energy: -190.051 Base-Backbone interact. energy: -0.619 local terms energy: -225.470304 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -55.583 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -630.045633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.045633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.683723 (E_RNA) where: Base-Base interactions energy: -422.896 where: short stacking energy: -176.078 Base-Backbone interact. energy: -0.693 local terms energy: -208.094656 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -618.150752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.150752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.574319 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.856 local terms energy: -192.974070 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -601.022422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.022422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.862680 (E_RNA) where: Base-Base interactions energy: -402.353 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.403 local terms energy: -201.106937 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -563.462660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.462660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.528309 (E_RNA) where: Base-Base interactions energy: -389.167 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.076 local terms energy: -184.285124 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -835.704901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.704901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.322935 (E_RNA) where: Base-Base interactions energy: -579.139 where: short stacking energy: -235.827 Base-Backbone interact. energy: -1.051 local terms energy: -256.133307 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -74.983 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -806.236471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.236471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.424433 (E_RNA) where: Base-Base interactions energy: -548.393 where: short stacking energy: -239.957 Base-Backbone interact. energy: -0.995 local terms energy: -260.036218 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -74.597 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -791.317965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.317965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.015746 (E_RNA) where: Base-Base interactions energy: -542.599 where: short stacking energy: -229.064 Base-Backbone interact. energy: -0.556 local terms energy: -250.860876 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -76.350 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -735.421704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.421704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.768041 (E_RNA) where: Base-Base interactions energy: -507.012 where: short stacking energy: -215.783 Base-Backbone interact. energy: -0.953 local terms energy: -229.803460 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -60.115 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -674.252110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.252110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.438666 (E_RNA) where: Base-Base interactions energy: -439.577 where: short stacking energy: -192.236 Base-Backbone interact. energy: -0.520 local terms energy: -235.341034 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -668.754525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.754525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.985856 (E_RNA) where: Base-Base interactions energy: -457.935 where: short stacking energy: -194.520 Base-Backbone interact. energy: -1.015 local terms energy: -211.035973 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -655.424870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.424870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.194584 (E_RNA) where: Base-Base interactions energy: -442.324 where: short stacking energy: -186.515 Base-Backbone interact. energy: -1.504 local terms energy: -213.367094 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -610.947293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.947293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.636526 (E_RNA) where: Base-Base interactions energy: -399.435 where: short stacking energy: -179.109 Base-Backbone interact. energy: -1.138 local terms energy: -213.064090 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -591.209179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.209179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.608476 (E_RNA) where: Base-Base interactions energy: -397.577 where: short stacking energy: -169.104 Base-Backbone interact. energy: 5.795 local terms energy: -202.826641 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -537.313329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.313329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.813187 (E_RNA) where: Base-Base interactions energy: -372.981 where: short stacking energy: -168.056 Base-Backbone interact. energy: -1.633 local terms energy: -168.199179 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -849.610081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.610081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.517111 (E_RNA) where: Base-Base interactions energy: -579.664 where: short stacking energy: -240.280 Base-Backbone interact. energy: -1.361 local terms energy: -269.492937 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -77.421 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -816.246808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.246808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.056680 (E_RNA) where: Base-Base interactions energy: -560.412 where: short stacking energy: -226.683 Base-Backbone interact. energy: -0.432 local terms energy: -257.212602 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -76.681 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -796.407662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.407662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.068264 (E_RNA) where: Base-Base interactions energy: -541.092 where: short stacking energy: -230.184 Base-Backbone interact. energy: -0.183 local terms energy: -256.792559 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -73.010 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -757.850980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.850980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.284588 (E_RNA) where: Base-Base interactions energy: -515.474 where: short stacking energy: -217.203 Base-Backbone interact. energy: -1.388 local terms energy: -241.422855 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -76.953 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -692.482483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.482483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.506087 (E_RNA) where: Base-Base interactions energy: -467.681 where: short stacking energy: -215.230 Base-Backbone interact. energy: -2.102 local terms energy: -224.722274 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -69.050 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -674.582268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.582268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.642484 (E_RNA) where: Base-Base interactions energy: -451.373 where: short stacking energy: -200.132 Base-Backbone interact. energy: 0.710 local terms energy: -224.979357 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -64.653 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -635.540249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.540249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.533507 (E_RNA) where: Base-Base interactions energy: -406.354 where: short stacking energy: -157.477 Base-Backbone interact. energy: 1.871 local terms energy: -233.050359 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -62.042 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -618.464090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.464090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.869940 (E_RNA) where: Base-Base interactions energy: -428.976 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.187 local terms energy: -190.706821 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -610.425054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.425054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.621409 (E_RNA) where: Base-Base interactions energy: -406.140 where: short stacking energy: -187.678 Base-Backbone interact. energy: 0.527 local terms energy: -211.007523 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -580.238575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.238575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.496023 (E_RNA) where: Base-Base interactions energy: -399.167 where: short stacking energy: -178.755 Base-Backbone interact. energy: -0.486 local terms energy: -183.842665 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -831.078443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.078443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.236514 (E_RNA) where: Base-Base interactions energy: -567.692 where: short stacking energy: -243.640 Base-Backbone interact. energy: -1.219 local terms energy: -263.325201 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -60.837 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -71.612 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -823.930353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.930353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.766808 (E_RNA) where: Base-Base interactions energy: -575.133 where: short stacking energy: -254.342 Base-Backbone interact. energy: -0.099 local terms energy: -251.534597 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -79.465 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -794.832248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.832248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.505705 (E_RNA) where: Base-Base interactions energy: -549.597 where: short stacking energy: -244.074 Base-Backbone interact. energy: 0.691 local terms energy: -247.600247 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -75.606 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -763.995995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.995995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.948042 (E_RNA) where: Base-Base interactions energy: -540.267 where: short stacking energy: -222.142 Base-Backbone interact. energy: -1.012 local terms energy: -223.668793 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -65.818 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -678.149749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.149749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.943587 (E_RNA) where: Base-Base interactions energy: -440.624 where: short stacking energy: -199.193 Base-Backbone interact. energy: 1.488 local terms energy: -240.807804 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -64.617 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -666.043974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.043974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.727013 (E_RNA) where: Base-Base interactions energy: -459.287 where: short stacking energy: -192.081 Base-Backbone interact. energy: -1.473 local terms energy: -206.966618 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -61.297 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -654.825319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.825319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.560105 (E_RNA) where: Base-Base interactions energy: -442.030 where: short stacking energy: -189.445 Base-Backbone interact. energy: -0.333 local terms energy: -214.196956 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -55.511 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -620.567328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.567328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.827752 (E_RNA) where: Base-Base interactions energy: -415.245 where: short stacking energy: -179.853 Base-Backbone interact. energy: -0.899 local terms energy: -207.683766 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -599.697816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.697816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.413410 (E_RNA) where: Base-Base interactions energy: -416.745 where: short stacking energy: -187.226 Base-Backbone interact. energy: -0.481 local terms energy: -183.187019 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -589.668854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.668854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.908831 (E_RNA) where: Base-Base interactions energy: -394.802 where: short stacking energy: -176.283 Base-Backbone interact. energy: 0.212 local terms energy: -197.319510 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -59.329 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -831.089127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.089127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.445868 (E_RNA) where: Base-Base interactions energy: -576.422 where: short stacking energy: -241.934 Base-Backbone interact. energy: 0.246 local terms energy: -255.269632 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -71.518 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -815.637717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.637717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.899048 (E_RNA) where: Base-Base interactions energy: -558.706 where: short stacking energy: -247.540 Base-Backbone interact. energy: -0.835 local terms energy: -256.358252 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -76.169 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -797.732377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.732377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.553580 (E_RNA) where: Base-Base interactions energy: -549.952 where: short stacking energy: -239.140 Base-Backbone interact. energy: -0.669 local terms energy: -251.933246 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -80.568 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -762.496197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.496197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.339235 (E_RNA) where: Base-Base interactions energy: -524.317 where: short stacking energy: -231.295 Base-Backbone interact. energy: 1.154 local terms energy: -242.175989 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -69.550 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -672.322400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.322400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.357437 (E_RNA) where: Base-Base interactions energy: -447.379 where: short stacking energy: -201.597 Base-Backbone interact. energy: -1.508 local terms energy: -224.469709 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -658.678168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.678168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.062646 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -193.390 Base-Backbone interact. energy: -0.374 local terms energy: -223.494224 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -61.451 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -658.703163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.703163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.247430 (E_RNA) where: Base-Base interactions energy: -465.921 where: short stacking energy: -194.623 Base-Backbone interact. energy: -0.300 local terms energy: -193.027037 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -55.564 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -623.478004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.478004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.868412 (E_RNA) where: Base-Base interactions energy: -410.153 where: short stacking energy: -184.082 Base-Backbone interact. energy: -0.731 local terms energy: -214.984258 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -55.934 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -612.480853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.480853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.733119 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -186.990 Base-Backbone interact. energy: -2.003 local terms energy: -199.501301 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -59.242 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -584.973670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.973670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.418886 (E_RNA) where: Base-Base interactions energy: -403.991 where: short stacking energy: -170.731 Base-Backbone interact. energy: 2.040 local terms energy: -183.468230 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -824.249489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.249489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.513906 (E_RNA) where: Base-Base interactions energy: -567.480 where: short stacking energy: -227.205 Base-Backbone interact. energy: -1.775 local terms energy: -258.259227 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -72.857 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -818.159871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.159871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.397168 (E_RNA) where: Base-Base interactions energy: -561.584 where: short stacking energy: -246.981 Base-Backbone interact. energy: -1.349 local terms energy: -257.463605 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -73.490 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -782.517124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.517124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.985075 (E_RNA) where: Base-Base interactions energy: -540.230 where: short stacking energy: -232.193 Base-Backbone interact. energy: -1.587 local terms energy: -242.168316 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -74.822 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -791.559661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.559661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.923420 (E_RNA) where: Base-Base interactions energy: -540.023 where: short stacking energy: -237.644 Base-Backbone interact. energy: 0.897 local terms energy: -255.797604 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -78.141 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -660.522054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.522054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.060572 (E_RNA) where: Base-Base interactions energy: -441.441 where: short stacking energy: -195.081 Base-Backbone interact. energy: -0.327 local terms energy: -220.292679 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -656.819888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.819888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.248406 (E_RNA) where: Base-Base interactions energy: -439.343 where: short stacking energy: -187.599 Base-Backbone interact. energy: -0.133 local terms energy: -220.772919 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -643.739888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.739888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.488428 (E_RNA) where: Base-Base interactions energy: -444.057 where: short stacking energy: -190.104 Base-Backbone interact. energy: -0.925 local terms energy: -201.506794 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -59.307 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -631.413860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.413860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.356306 (E_RNA) where: Base-Base interactions energy: -418.494 where: short stacking energy: -174.785 Base-Backbone interact. energy: -0.875 local terms energy: -213.987707 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -59.072 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -627.109450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.109450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.759602 (E_RNA) where: Base-Base interactions energy: -430.230 where: short stacking energy: -183.241 Base-Backbone interact. energy: -1.637 local terms energy: -197.892831 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -56.791 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -599.464789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.464789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.367272 (E_RNA) where: Base-Base interactions energy: -404.591 where: short stacking energy: -174.017 Base-Backbone interact. energy: -0.676 local terms energy: -198.100560 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -55.208 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -835.863514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.863514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.033364 (E_RNA) where: Base-Base interactions energy: -566.922 where: short stacking energy: -247.963 Base-Backbone interact. energy: -0.727 local terms energy: -271.384053 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -54.623 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -72.331 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -805.910075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.910075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.569129 (E_RNA) where: Base-Base interactions energy: -542.766 where: short stacking energy: -234.331 Base-Backbone interact. energy: -1.253 local terms energy: -262.549798 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -75.521 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -786.828563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.828563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.824848 (E_RNA) where: Base-Base interactions energy: -557.044 where: short stacking energy: -244.556 Base-Backbone interact. energy: -0.828 local terms energy: -229.953313 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -763.263440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.263440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.773786 (E_RNA) where: Base-Base interactions energy: -520.567 where: short stacking energy: -233.123 Base-Backbone interact. energy: 1.914 local terms energy: -247.120808 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -74.194 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -673.384820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.384820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.568322 (E_RNA) where: Base-Base interactions energy: -449.778 where: short stacking energy: -212.913 Base-Backbone interact. energy: -0.975 local terms energy: -224.815451 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -68.775 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -666.023035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.023035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.459918 (E_RNA) where: Base-Base interactions energy: -455.015 where: short stacking energy: -176.477 Base-Backbone interact. energy: -0.306 local terms energy: -211.138847 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -665.321611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.321611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.340517 (E_RNA) where: Base-Base interactions energy: -441.173 where: short stacking energy: -189.491 Base-Backbone interact. energy: -0.153 local terms energy: -226.014766 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -60.601 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -615.532900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.532900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.364328 (E_RNA) where: Base-Base interactions energy: -397.206 where: short stacking energy: -163.843 Base-Backbone interact. energy: 0.125 local terms energy: -219.282910 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -619.439465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.439465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.914097 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -194.910 Base-Backbone interact. energy: 1.215 local terms energy: -195.283635 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -57.289 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -589.326841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.326841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.992338 (E_RNA) where: Base-Base interactions energy: -399.742 where: short stacking energy: -172.791 Base-Backbone interact. energy: 3.767 local terms energy: -195.016756 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -848.089509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.089509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.148995 (E_RNA) where: Base-Base interactions energy: -578.666 where: short stacking energy: -234.207 Base-Backbone interact. energy: -2.385 local terms energy: -268.097698 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -44.524 tors. eta vs tors. theta energy: -70.365 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -822.829600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.829600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.768650 (E_RNA) where: Base-Base interactions energy: -575.925 where: short stacking energy: -243.081 Base-Backbone interact. energy: -0.324 local terms energy: -248.519995 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -77.170 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -790.111366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.111366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.740664 (E_RNA) where: Base-Base interactions energy: -542.175 where: short stacking energy: -227.126 Base-Backbone interact. energy: -0.872 local terms energy: -247.693589 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -70.041 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -771.449931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.449931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.351841 (E_RNA) where: Base-Base interactions energy: -535.013 where: short stacking energy: -223.974 Base-Backbone interact. energy: -1.053 local terms energy: -236.285534 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -68.893 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -708.984579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.984579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.389812 (E_RNA) where: Base-Base interactions energy: -509.033 where: short stacking energy: -219.423 Base-Backbone interact. energy: 1.656 local terms energy: -204.012555 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -668.779060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.779060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.111209 (E_RNA) where: Base-Base interactions energy: -459.640 where: short stacking energy: -194.343 Base-Backbone interact. energy: -0.057 local terms energy: -210.414134 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -646.555288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.555288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.663566 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -187.063 Base-Backbone interact. energy: -1.433 local terms energy: -208.284537 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -625.776082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.776082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.231769 (E_RNA) where: Base-Base interactions energy: -427.797 where: short stacking energy: -180.533 Base-Backbone interact. energy: -0.786 local terms energy: -200.649222 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -58.756 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -621.174704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.174704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.578474 (E_RNA) where: Base-Base interactions energy: -427.398 where: short stacking energy: -177.784 Base-Backbone interact. energy: -1.385 local terms energy: -193.796193 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -598.389158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.389158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.416270 (E_RNA) where: Base-Base interactions energy: -417.154 where: short stacking energy: -177.987 Base-Backbone interact. energy: -0.465 local terms energy: -182.797153 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -58.365 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -840.335983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.335983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.756873 (E_RNA) where: Base-Base interactions energy: -583.106 where: short stacking energy: -254.230 Base-Backbone interact. energy: 0.112 local terms energy: -257.763293 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -77.874 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -821.220030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.220030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.013997 (E_RNA) where: Base-Base interactions energy: -560.093 where: short stacking energy: -236.011 Base-Backbone interact. energy: -1.622 local terms energy: -260.298439 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -71.367 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -785.087642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.087642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.120997 (E_RNA) where: Base-Base interactions energy: -550.724 where: short stacking energy: -226.776 Base-Backbone interact. energy: -0.392 local terms energy: -235.004851 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -71.684 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -768.133175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.133175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.563168 (E_RNA) where: Base-Base interactions energy: -518.670 where: short stacking energy: -210.299 Base-Backbone interact. energy: 1.363 local terms energy: -251.255841 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -66.760 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -726.890652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.890652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.896907 (E_RNA) where: Base-Base interactions energy: -483.773 where: short stacking energy: -211.203 Base-Backbone interact. energy: -0.343 local terms energy: -245.781171 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -68.614 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -642.320917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.320917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.184171 (E_RNA) where: Base-Base interactions energy: -431.369 where: short stacking energy: -197.060 Base-Backbone interact. energy: 1.922 local terms energy: -215.736780 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -63.409 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -644.361354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.361354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.056668 (E_RNA) where: Base-Base interactions energy: -454.804 where: short stacking energy: -179.221 Base-Backbone interact. energy: -0.910 local terms energy: -189.342301 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -53.530 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -644.329572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.329572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.481555 (E_RNA) where: Base-Base interactions energy: -416.069 where: short stacking energy: -188.078 Base-Backbone interact. energy: -1.170 local terms energy: -230.242194 where: bonds (distance) C4'-P energy: -51.635 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -614.704680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.704680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.751130 (E_RNA) where: Base-Base interactions energy: -409.875 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.198 local terms energy: -205.677949 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -582.073890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.073890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.129669 (E_RNA) where: Base-Base interactions energy: -390.344 where: short stacking energy: -169.120 Base-Backbone interact. energy: -1.956 local terms energy: -193.829199 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -836.014127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.014127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.641124 (E_RNA) where: Base-Base interactions energy: -585.487 where: short stacking energy: -246.106 Base-Backbone interact. energy: -0.104 local terms energy: -251.050166 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -75.656 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -808.311029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.311029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.776600 (E_RNA) where: Base-Base interactions energy: -544.514 where: short stacking energy: -231.937 Base-Backbone interact. energy: -0.627 local terms energy: -264.635705 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -72.919 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -804.847038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.847038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.462834 (E_RNA) where: Base-Base interactions energy: -559.159 where: short stacking energy: -243.696 Base-Backbone interact. energy: -0.812 local terms energy: -248.492269 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -73.101 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -777.261547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.261547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.154938 (E_RNA) where: Base-Base interactions energy: -525.133 where: short stacking energy: -229.670 Base-Backbone interact. energy: -0.781 local terms energy: -252.239995 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -73.015 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -706.783152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.783152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.250333 (E_RNA) where: Base-Base interactions energy: -479.268 where: short stacking energy: -198.343 Base-Backbone interact. energy: -1.442 local terms energy: -227.539704 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -61.829 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -647.946727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.946727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.323984 (E_RNA) where: Base-Base interactions energy: -427.310 where: short stacking energy: -187.255 Base-Backbone interact. energy: -1.206 local terms energy: -220.808028 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -56.910 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -637.198465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.198465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.691444 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -192.740 Base-Backbone interact. energy: 0.810 local terms energy: -218.092347 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -60.311 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -619.013142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.013142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.286794 (E_RNA) where: Base-Base interactions energy: -424.241 where: short stacking energy: -179.273 Base-Backbone interact. energy: -0.426 local terms energy: -195.619718 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -53.389 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -603.829367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.829367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.388332 (E_RNA) where: Base-Base interactions energy: -412.239 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.597 local terms energy: -193.551804 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -610.729124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.729124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.250650 (E_RNA) where: Base-Base interactions energy: -413.209 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.244 local terms energy: -198.797237 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -59.283 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -827.197984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.197984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.080577 (E_RNA) where: Base-Base interactions energy: -561.005 where: short stacking energy: -234.483 Base-Backbone interact. energy: -1.139 local terms energy: -265.937379 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -74.272 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -813.728990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.728990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.584329 (E_RNA) where: Base-Base interactions energy: -555.651 where: short stacking energy: -250.864 Base-Backbone interact. energy: 0.349 local terms energy: -260.282903 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -82.783 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -793.185729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.185729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.486863 (E_RNA) where: Base-Base interactions energy: -546.223 where: short stacking energy: -211.910 Base-Backbone interact. energy: -0.771 local terms energy: -247.492763 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -72.238 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -774.537431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.537431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.720775 (E_RNA) where: Base-Base interactions energy: -518.317 where: short stacking energy: -215.874 Base-Backbone interact. energy: -0.309 local terms energy: -258.095157 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -72.282 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -697.090925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.090925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.520128 (E_RNA) where: Base-Base interactions energy: -489.814 where: short stacking energy: -201.067 Base-Backbone interact. energy: 0.046 local terms energy: -209.752135 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -657.669739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.669739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.605982 (E_RNA) where: Base-Base interactions energy: -448.041 where: short stacking energy: -191.099 Base-Backbone interact. energy: -0.023 local terms energy: -211.541601 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -60.399 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -636.618008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.618008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.664409 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -194.173 Base-Backbone interact. energy: 1.047 local terms energy: -208.866770 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -627.567120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.567120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.455723 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -181.089 Base-Backbone interact. energy: -2.391 local terms energy: -210.928533 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -58.289 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -589.799709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.799709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.612145 (E_RNA) where: Base-Base interactions energy: -392.765 where: short stacking energy: -173.012 Base-Backbone interact. energy: -1.080 local terms energy: -200.767155 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -58.783 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -592.078069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.078069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.029829 (E_RNA) where: Base-Base interactions energy: -397.668 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.076 local terms energy: -195.285191 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -839.103851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.103851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.896066 (E_RNA) where: Base-Base interactions energy: -569.058 where: short stacking energy: -242.686 Base-Backbone interact. energy: -0.811 local terms energy: -272.027142 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -76.806 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -821.497334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.497334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.491865 (E_RNA) where: Base-Base interactions energy: -563.292 where: short stacking energy: -235.824 Base-Backbone interact. energy: -2.879 local terms energy: -256.321138 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -42.419 tors. eta vs tors. theta energy: -75.465 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -782.416015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.416015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.899723 (E_RNA) where: Base-Base interactions energy: -547.277 where: short stacking energy: -220.313 Base-Backbone interact. energy: -0.384 local terms energy: -236.238996 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -67.718 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -768.161128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.161128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.594581 (E_RNA) where: Base-Base interactions energy: -533.718 where: short stacking energy: -221.355 Base-Backbone interact. energy: -1.055 local terms energy: -234.821209 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -67.980 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -693.442639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.442639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.925547 (E_RNA) where: Base-Base interactions energy: -456.427 where: short stacking energy: -205.559 Base-Backbone interact. energy: -0.712 local terms energy: -237.786799 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -57.488 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -655.021161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.021161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.374474 (E_RNA) where: Base-Base interactions energy: -442.572 where: short stacking energy: -189.213 Base-Backbone interact. energy: -0.848 local terms energy: -212.954568 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -54.862 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -626.119857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.119857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.128631 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -169.601 Base-Backbone interact. energy: 1.225 local terms energy: -201.112769 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -625.152085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.152085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.797131 (E_RNA) where: Base-Base interactions energy: -422.676 where: short stacking energy: -185.929 Base-Backbone interact. energy: 0.721 local terms energy: -205.841661 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -58.769 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -607.640231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.640231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.722873 (E_RNA) where: Base-Base interactions energy: -416.378 where: short stacking energy: -175.397 Base-Backbone interact. energy: -1.358 local terms energy: -192.986901 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -595.878487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.878487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.765141 (E_RNA) where: Base-Base interactions energy: -416.341 where: short stacking energy: -176.527 Base-Backbone interact. energy: -1.588 local terms energy: -179.836319 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -822.298051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.298051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.432719 (E_RNA) where: Base-Base interactions energy: -547.473 where: short stacking energy: -228.169 Base-Backbone interact. energy: -0.595 local terms energy: -275.365010 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -53.543 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -75.112 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -821.597462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.597462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.106759 (E_RNA) where: Base-Base interactions energy: -565.147 where: short stacking energy: -243.962 Base-Backbone interact. energy: -0.629 local terms energy: -256.330761 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -56.543 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -72.527 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -794.008043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.008043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.702579 (E_RNA) where: Base-Base interactions energy: -554.932 where: short stacking energy: -228.655 Base-Backbone interact. energy: -1.403 local terms energy: -239.367907 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -75.999 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -781.194039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.194039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.548299 (E_RNA) where: Base-Base interactions energy: -528.797 where: short stacking energy: -241.032 Base-Backbone interact. energy: 1.091 local terms energy: -256.841983 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -71.475 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -693.782526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.782526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.367200 (E_RNA) where: Base-Base interactions energy: -472.758 where: short stacking energy: -217.447 Base-Backbone interact. energy: -0.245 local terms energy: -222.364386 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -65.841 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -663.560497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.560497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.293464 (E_RNA) where: Base-Base interactions energy: -454.220 where: short stacking energy: -197.457 Base-Backbone interact. energy: -1.612 local terms energy: -211.461560 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -54.504 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -635.569945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.569945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.092892 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -180.553 Base-Backbone interact. energy: 1.767 local terms energy: -225.431238 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -57.222 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -630.065710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.065710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.261525 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -187.306 Base-Backbone interact. energy: 1.450 local terms energy: -212.505642 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -56.391 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -605.594790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.594790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.665546 (E_RNA) where: Base-Base interactions energy: -410.086 where: short stacking energy: -172.099 Base-Backbone interact. energy: -1.360 local terms energy: -196.219347 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -596.794104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.794104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.059695 (E_RNA) where: Base-Base interactions energy: -400.506 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.351 local terms energy: -198.202770 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -57.254 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -843.757157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.757157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.398460 (E_RNA) where: Base-Base interactions energy: -588.590 where: short stacking energy: -247.661 Base-Backbone interact. energy: 0.862 local terms energy: -256.670669 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -79.686 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -792.217914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.217914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.191327 (E_RNA) where: Base-Base interactions energy: -530.343 where: short stacking energy: -229.050 Base-Backbone interact. energy: -1.087 local terms energy: -261.761281 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -66.609 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -782.134012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.134012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.416280 (E_RNA) where: Base-Base interactions energy: -545.130 where: short stacking energy: -208.501 Base-Backbone interact. energy: 0.150 local terms energy: -239.436347 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -63.198 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -768.697827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.697827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.073811 (E_RNA) where: Base-Base interactions energy: -533.889 where: short stacking energy: -220.038 Base-Backbone interact. energy: -0.342 local terms energy: -235.842908 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -69.723 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -702.401201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.401201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.872179 (E_RNA) where: Base-Base interactions energy: -471.808 where: short stacking energy: -202.550 Base-Backbone interact. energy: -0.498 local terms energy: -231.566288 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -62.483 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -669.104876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.104876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.658305 (E_RNA) where: Base-Base interactions energy: -448.571 where: short stacking energy: -191.237 Base-Backbone interact. energy: -0.344 local terms energy: -222.743519 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -645.243258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.243258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.350856 (E_RNA) where: Base-Base interactions energy: -449.732 where: short stacking energy: -192.989 Base-Backbone interact. energy: -0.912 local terms energy: -198.707025 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -55.644 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -616.883548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.883548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.329981 (E_RNA) where: Base-Base interactions energy: -412.669 where: short stacking energy: -180.244 Base-Backbone interact. energy: -0.788 local terms energy: -204.872995 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -56.758 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -599.579399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.579399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.639487 (E_RNA) where: Base-Base interactions energy: -402.375 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.420 local terms energy: -198.844787 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -55.994 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -578.313187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.313187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.630105 (E_RNA) where: Base-Base interactions energy: -380.777 where: short stacking energy: -164.200 Base-Backbone interact. energy: -1.456 local terms energy: -198.396807 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -56.357 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -828.662008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.662008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.298222 (E_RNA) where: Base-Base interactions energy: -567.764 where: short stacking energy: -237.582 Base-Backbone interact. energy: -0.700 local terms energy: -261.834267 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -72.046 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -799.910686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.910686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.496681 (E_RNA) where: Base-Base interactions energy: -552.997 where: short stacking energy: -220.627 Base-Backbone interact. energy: -1.023 local terms energy: -247.476587 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -70.339 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -791.670915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.670915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.053319 (E_RNA) where: Base-Base interactions energy: -542.585 where: short stacking energy: -242.414 Base-Backbone interact. energy: -0.658 local terms energy: -249.810829 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -81.000 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -774.211920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.211920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.182941 (E_RNA) where: Base-Base interactions energy: -540.596 where: short stacking energy: -228.943 Base-Backbone interact. energy: -1.851 local terms energy: -232.736125 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -65.328 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -688.609611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.609611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.309173 (E_RNA) where: Base-Base interactions energy: -461.554 where: short stacking energy: -214.276 Base-Backbone interact. energy: -0.850 local terms energy: -228.905013 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -665.030347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.030347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.745659 (E_RNA) where: Base-Base interactions energy: -441.084 where: short stacking energy: -201.324 Base-Backbone interact. energy: 2.448 local terms energy: -228.109937 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -58.866 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -643.456264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.456264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.756730 (E_RNA) where: Base-Base interactions energy: -448.374 where: short stacking energy: -191.920 Base-Backbone interact. energy: -0.763 local terms energy: -198.618908 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -55.002 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -622.072491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.072491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.297456 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -180.380 Base-Backbone interact. energy: 0.270 local terms energy: -197.015725 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -597.058296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.058296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917207 (E_RNA) where: Base-Base interactions energy: -393.261 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.671 local terms energy: -204.985411 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -586.887165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.887165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.115211 (E_RNA) where: Base-Base interactions energy: -406.819 where: short stacking energy: -177.615 Base-Backbone interact. energy: -0.687 local terms energy: -183.608860 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -839.247311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.247311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.525459 (E_RNA) where: Base-Base interactions energy: -578.890 where: short stacking energy: -231.196 Base-Backbone interact. energy: -0.129 local terms energy: -261.506450 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -75.221 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -808.510222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.510222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.395928 (E_RNA) where: Base-Base interactions energy: -546.705 where: short stacking energy: -228.978 Base-Backbone interact. energy: -0.175 local terms energy: -262.515998 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -55.067 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -72.275 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -799.763531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.763531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.100110 (E_RNA) where: Base-Base interactions energy: -539.946 where: short stacking energy: -245.267 Base-Backbone interact. energy: -0.231 local terms energy: -259.923595 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -78.412 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -777.489323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.489323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.107551 (E_RNA) where: Base-Base interactions energy: -542.581 where: short stacking energy: -213.312 Base-Backbone interact. energy: -1.252 local terms energy: -234.275182 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -66.904 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -688.059469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.059469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.377776 (E_RNA) where: Base-Base interactions energy: -456.839 where: short stacking energy: -199.278 Base-Backbone interact. energy: -1.594 local terms energy: -230.944255 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -59.140 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -657.982626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.982626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.078543 (E_RNA) where: Base-Base interactions energy: -445.916 where: short stacking energy: -182.835 Base-Backbone interact. energy: 0.383 local terms energy: -214.544760 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -55.064 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -638.805585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.805585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.745728 (E_RNA) where: Base-Base interactions energy: -421.264 where: short stacking energy: -186.067 Base-Backbone interact. energy: -1.434 local terms energy: -220.047760 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -629.513662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.513662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.812297 (E_RNA) where: Base-Base interactions energy: -413.570 where: short stacking energy: -176.870 Base-Backbone interact. energy: -1.274 local terms energy: -215.968017 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -586.137275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.810019 (E_RNA) where: Base-Base interactions energy: -389.903 where: short stacking energy: -164.295 Base-Backbone interact. energy: 0.531 local terms energy: -198.437792 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -596.012933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.012933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.836598 (E_RNA) where: Base-Base interactions energy: -410.615 where: short stacking energy: -175.058 Base-Backbone interact. energy: -3.237 local terms energy: -186.984857 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -833.801752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.801752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.972903 (E_RNA) where: Base-Base interactions energy: -566.162 where: short stacking energy: -245.484 Base-Backbone interact. energy: -1.095 local terms energy: -267.716341 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -58.410 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -78.686 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -810.263070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.263070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.824843 (E_RNA) where: Base-Base interactions energy: -560.677 where: short stacking energy: -245.127 Base-Backbone interact. energy: 0.174 local terms energy: -251.322024 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -69.638 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -793.513497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.513497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.361382 (E_RNA) where: Base-Base interactions energy: -559.620 where: short stacking energy: -226.441 Base-Backbone interact. energy: -0.292 local terms energy: -237.449578 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -69.580 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -784.228630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.228630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.133139 (E_RNA) where: Base-Base interactions energy: -553.292 where: short stacking energy: -228.406 Base-Backbone interact. energy: -0.856 local terms energy: -231.985700 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -67.889 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -670.330195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.330195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.451881 (E_RNA) where: Base-Base interactions energy: -449.236 where: short stacking energy: -204.332 Base-Backbone interact. energy: -0.497 local terms energy: -224.718789 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -57.415 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -654.592296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.592296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.411739 (E_RNA) where: Base-Base interactions energy: -445.411 where: short stacking energy: -179.178 Base-Backbone interact. energy: -0.437 local terms energy: -209.563476 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -637.472625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.472625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.092431 (E_RNA) where: Base-Base interactions energy: -436.385 where: short stacking energy: -182.485 Base-Backbone interact. energy: 0.432 local terms energy: -204.139373 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -53.395 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -628.541192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.541192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.668766 (E_RNA) where: Base-Base interactions energy: -424.453 where: short stacking energy: -185.175 Base-Backbone interact. energy: -1.238 local terms energy: -204.977854 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -596.245792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.245792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.830805 (E_RNA) where: Base-Base interactions energy: -404.857 where: short stacking energy: -173.066 Base-Backbone interact. energy: 0.697 local terms energy: -194.671272 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -562.958274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.958274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.513427 (E_RNA) where: Base-Base interactions energy: -376.053 where: short stacking energy: -157.760 Base-Backbone interact. energy: -0.572 local terms energy: -188.888594 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -815.653116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.653116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.594269 (E_RNA) where: Base-Base interactions energy: -554.512 where: short stacking energy: -238.631 Base-Backbone interact. energy: -0.273 local terms energy: -262.809760 where: bonds (distance) C4'-P energy: -51.334 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -74.879 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -823.937117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.937117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.963148 (E_RNA) where: Base-Base interactions energy: -562.435 where: short stacking energy: -233.449 Base-Backbone interact. energy: -0.723 local terms energy: -262.805781 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -73.444 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -789.884270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.884270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.310779 (E_RNA) where: Base-Base interactions energy: -556.402 where: short stacking energy: -242.748 Base-Backbone interact. energy: -0.397 local terms energy: -236.511064 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -71.376 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -749.692292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.692292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.018897 (E_RNA) where: Base-Base interactions energy: -509.194 where: short stacking energy: -214.450 Base-Backbone interact. energy: -0.371 local terms energy: -242.453337 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -71.272 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -691.554292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.554292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.014037 (E_RNA) where: Base-Base interactions energy: -457.389 where: short stacking energy: -183.626 Base-Backbone interact. energy: -0.522 local terms energy: -235.103880 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -57.022 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -638.210685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.210685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.143016 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -192.073 Base-Backbone interact. energy: -1.618 local terms energy: -217.357925 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -56.755 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -653.344377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.344377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.923741 (E_RNA) where: Base-Base interactions energy: -448.910 where: short stacking energy: -200.291 Base-Backbone interact. energy: 0.247 local terms energy: -206.260510 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -55.638 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -616.490244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.490244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.517358 (E_RNA) where: Base-Base interactions energy: -421.965 where: short stacking energy: -178.613 Base-Backbone interact. energy: -0.786 local terms energy: -195.766033 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -613.610957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.610957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.154184 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -178.916 Base-Backbone interact. energy: -0.407 local terms energy: -202.978860 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -582.357940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.357940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.843037 (E_RNA) where: Base-Base interactions energy: -404.464 where: short stacking energy: -175.073 Base-Backbone interact. energy: -1.610 local terms energy: -177.769096 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -839.585465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.585465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.382431 (E_RNA) where: Base-Base interactions energy: -574.711 where: short stacking energy: -242.679 Base-Backbone interact. energy: -1.077 local terms energy: -265.594850 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -55.622 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -73.090 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -818.408597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.408597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.818019 (E_RNA) where: Base-Base interactions energy: -555.501 where: short stacking energy: -236.783 Base-Backbone interact. energy: -2.322 local terms energy: -261.995395 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -57.478 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -77.051 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -789.460872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.460872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.796554 (E_RNA) where: Base-Base interactions energy: -542.426 where: short stacking energy: -226.805 Base-Backbone interact. energy: -0.826 local terms energy: -247.545063 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -70.908 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -785.932897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.932897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.433604 (E_RNA) where: Base-Base interactions energy: -536.391 where: short stacking energy: -222.353 Base-Backbone interact. energy: 0.227 local terms energy: -250.269287 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -77.709 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -681.261667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.261667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.235143 (E_RNA) where: Base-Base interactions energy: -464.669 where: short stacking energy: -197.959 Base-Backbone interact. energy: -1.031 local terms energy: -216.535078 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -60.167 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -645.300391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.300391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.475093 (E_RNA) where: Base-Base interactions energy: -439.183 where: short stacking energy: -189.824 Base-Backbone interact. energy: -0.962 local terms energy: -207.330703 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -636.471378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.471378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.815788 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -178.739 Base-Backbone interact. energy: -2.718 local terms energy: -213.401101 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -646.831586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.831586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.966229 (E_RNA) where: Base-Base interactions energy: -435.483 where: short stacking energy: -179.378 Base-Backbone interact. energy: 0.953 local terms energy: -214.436586 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -604.999117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.999117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.708777 (E_RNA) where: Base-Base interactions energy: -419.101 where: short stacking energy: -176.942 Base-Backbone interact. energy: -0.941 local terms energy: -185.666537 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -588.569323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.569323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.613366 (E_RNA) where: Base-Base interactions energy: -402.091 where: short stacking energy: -170.230 Base-Backbone interact. energy: -3.201 local terms energy: -186.320644 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -818.712292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.712292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.119428 (E_RNA) where: Base-Base interactions energy: -560.152 where: short stacking energy: -245.851 Base-Backbone interact. energy: -1.227 local terms energy: -260.741139 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -77.256 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -797.999055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.999055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.330555 (E_RNA) where: Base-Base interactions energy: -544.729 where: short stacking energy: -223.769 Base-Backbone interact. energy: -0.657 local terms energy: -253.943750 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -70.946 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -803.478064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.478064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.066695 (E_RNA) where: Base-Base interactions energy: -554.404 where: short stacking energy: -236.740 Base-Backbone interact. energy: -0.086 local terms energy: -250.576184 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -73.717 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -773.682512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.682512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.091725 (E_RNA) where: Base-Base interactions energy: -523.451 where: short stacking energy: -221.002 Base-Backbone interact. energy: -0.558 local terms energy: -252.082958 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -73.487 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -670.089736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.089736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.024289 (E_RNA) where: Base-Base interactions energy: -446.772 where: short stacking energy: -193.527 Base-Backbone interact. energy: -0.179 local terms energy: -224.073736 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -63.753 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -657.432040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.432040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.335692 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -185.019 Base-Backbone interact. energy: -0.626 local terms energy: -217.676482 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -54.978 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -641.747109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.747109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.694945 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -184.800 Base-Backbone interact. energy: -1.480 local terms energy: -210.417147 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -53.229 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -668.641134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.641134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.916156 (E_RNA) where: Base-Base interactions energy: -465.519 where: short stacking energy: -185.810 Base-Backbone interact. energy: -0.384 local terms energy: -206.013621 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -60.191 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -601.112345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.112345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.735304 (E_RNA) where: Base-Base interactions energy: -405.147 where: short stacking energy: -158.795 Base-Backbone interact. energy: 0.537 local terms energy: -198.124616 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -595.082770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.082770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794160 (E_RNA) where: Base-Base interactions energy: -412.732 where: short stacking energy: -165.495 Base-Backbone interact. energy: -1.872 local terms energy: -181.189826 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -835.444360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.444360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.602393 (E_RNA) where: Base-Base interactions energy: -578.827 where: short stacking energy: -245.238 Base-Backbone interact. energy: -2.613 local terms energy: -257.162590 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -79.752 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -815.266414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.266414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.159173 (E_RNA) where: Base-Base interactions energy: -556.254 where: short stacking energy: -238.584 Base-Backbone interact. energy: -0.385 local terms energy: -259.519419 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -82.325 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -795.678016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.678016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.916835 (E_RNA) where: Base-Base interactions energy: -549.419 where: short stacking energy: -236.113 Base-Backbone interact. energy: -0.310 local terms energy: -250.188102 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -78.002 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -779.446342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.446342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.878455 (E_RNA) where: Base-Base interactions energy: -522.316 where: short stacking energy: -215.907 Base-Backbone interact. energy: -0.430 local terms energy: -259.131990 where: bonds (distance) C4'-P energy: -46.593 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -72.360 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -685.859989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.859989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.050501 (E_RNA) where: Base-Base interactions energy: -464.020 where: short stacking energy: -218.408 Base-Backbone interact. energy: -1.383 local terms energy: -222.647249 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -65.130 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -660.382915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.382915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.364862 (E_RNA) where: Base-Base interactions energy: -421.227 where: short stacking energy: -184.361 Base-Backbone interact. energy: -0.221 local terms energy: -240.916873 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -62.607 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -644.364013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.364013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.482935 (E_RNA) where: Base-Base interactions energy: -421.847 where: short stacking energy: -187.134 Base-Backbone interact. energy: 2.093 local terms energy: -225.728447 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -59.137 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -631.875608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.875608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.881679 (E_RNA) where: Base-Base interactions energy: -458.031 where: short stacking energy: -187.186 Base-Backbone interact. energy: 0.942 local terms energy: -176.792588 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -590.649481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.649481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.153012 (E_RNA) where: Base-Base interactions energy: -397.180 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.904 local terms energy: -196.069672 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -597.477149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.477149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.818563 (E_RNA) where: Base-Base interactions energy: -399.942 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.804 local terms energy: -198.071721 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -842.164063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.164063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.131769 (E_RNA) where: Base-Base interactions energy: -571.081 where: short stacking energy: -237.153 Base-Backbone interact. energy: -0.631 local terms energy: -272.419730 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -79.340 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -804.636559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.636559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.399794 (E_RNA) where: Base-Base interactions energy: -556.846 where: short stacking energy: -236.284 Base-Backbone interact. energy: -0.423 local terms energy: -249.130412 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -72.914 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -776.048897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.048897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.391308 (E_RNA) where: Base-Base interactions energy: -510.538 where: short stacking energy: -212.779 Base-Backbone interact. energy: -1.093 local terms energy: -265.760302 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -77.829 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -777.524925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.524925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.443437 (E_RNA) where: Base-Base interactions energy: -533.422 where: short stacking energy: -223.483 Base-Backbone interact. energy: -0.551 local terms energy: -247.470619 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -74.815 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -675.024166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.024166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.669228 (E_RNA) where: Base-Base interactions energy: -454.988 where: short stacking energy: -189.775 Base-Backbone interact. energy: -1.028 local terms energy: -221.653136 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -61.891 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -657.360882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.360882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.372831 (E_RNA) where: Base-Base interactions energy: -451.075 where: short stacking energy: -196.945 Base-Backbone interact. energy: -2.099 local terms energy: -206.199250 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -58.758 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -634.787191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.787191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.447006 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -185.709 Base-Backbone interact. energy: 1.810 local terms energy: -213.768171 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -61.486 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -614.901994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.901994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.074435 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -177.017 Base-Backbone interact. energy: -0.558 local terms energy: -198.424114 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -611.782194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.782194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.627705 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -185.145 Base-Backbone interact. energy: -0.638 local terms energy: -192.703360 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -573.458496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.458496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.117661 (E_RNA) where: Base-Base interactions energy: -386.834 where: short stacking energy: -150.677 Base-Backbone interact. energy: -0.794 local terms energy: -188.489599 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -828.397416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.397416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.625178 (E_RNA) where: Base-Base interactions energy: -555.284 where: short stacking energy: -247.068 Base-Backbone interact. energy: -3.436 local terms energy: -271.905366 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -41.465 tors. eta vs tors. theta energy: -80.958 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -797.782706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.782706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.343599 (E_RNA) where: Base-Base interactions energy: -553.926 where: short stacking energy: -233.043 Base-Backbone interact. energy: -0.336 local terms energy: -245.081213 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -70.194 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -802.378989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.378989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.595255 (E_RNA) where: Base-Base interactions energy: -549.902 where: short stacking energy: -225.963 Base-Backbone interact. energy: -0.138 local terms energy: -254.555258 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -55.254 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -74.499 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -792.942962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.942962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.975053 (E_RNA) where: Base-Base interactions energy: -555.538 where: short stacking energy: -222.028 Base-Backbone interact. energy: -0.213 local terms energy: -238.224622 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -71.951 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -666.299450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.299450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.787780 (E_RNA) where: Base-Base interactions energy: -448.844 where: short stacking energy: -207.200 Base-Backbone interact. energy: 1.059 local terms energy: -219.002952 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -56.093 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -633.488564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.488564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.525080 (E_RNA) where: Base-Base interactions energy: -432.442 where: short stacking energy: -190.063 Base-Backbone interact. energy: -1.724 local terms energy: -200.359139 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -53.836 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -684.116659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.116659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.540832 (E_RNA) where: Base-Base interactions energy: -483.099 where: short stacking energy: -201.674 Base-Backbone interact. energy: 1.021 local terms energy: -204.463708 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -61.921 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -612.991452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.991452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.019929 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -184.884 Base-Backbone interact. energy: -0.667 local terms energy: -203.291349 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -55.982 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -602.076305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.076305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.757424 (E_RNA) where: Base-Base interactions energy: -397.134 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.548 local terms energy: -207.075228 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -53.334 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -592.025049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.025049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.269473 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -173.336 Base-Backbone interact. energy: -1.432 local terms energy: -179.221764 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -816.052024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.052024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.745638 (E_RNA) where: Base-Base interactions energy: -567.192 where: short stacking energy: -240.501 Base-Backbone interact. energy: -1.298 local terms energy: -249.256203 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -75.481 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -805.216567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.216567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.093310 (E_RNA) where: Base-Base interactions energy: -545.928 where: short stacking energy: -226.901 Base-Backbone interact. energy: -1.080 local terms energy: -260.085404 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -77.999 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -796.763955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.763955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.119578 (E_RNA) where: Base-Base interactions energy: -561.390 where: short stacking energy: -229.371 Base-Backbone interact. energy: -0.455 local terms energy: -236.274796 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -70.064 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -786.942741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.942741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.494206 (E_RNA) where: Base-Base interactions energy: -544.002 where: short stacking energy: -228.240 Base-Backbone interact. energy: -2.875 local terms energy: -243.616648 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -65.453 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -674.522878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.522878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.268027 (E_RNA) where: Base-Base interactions energy: -445.438 where: short stacking energy: -201.324 Base-Backbone interact. energy: -0.576 local terms energy: -232.254092 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -61.493 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -619.037011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.037011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.622200 (E_RNA) where: Base-Base interactions energy: -421.852 where: short stacking energy: -183.136 Base-Backbone interact. energy: -0.604 local terms energy: -200.166257 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -678.199659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.199659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.393148 (E_RNA) where: Base-Base interactions energy: -469.009 where: short stacking energy: -177.614 Base-Backbone interact. energy: -1.599 local terms energy: -209.785246 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -61.939 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -604.810803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.810803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.408020 (E_RNA) where: Base-Base interactions energy: -400.632 where: short stacking energy: -172.829 Base-Backbone interact. energy: 1.420 local terms energy: -207.196053 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -55.881 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -580.032832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.032832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.272510 (E_RNA) where: Base-Base interactions energy: -379.888 where: short stacking energy: -148.345 Base-Backbone interact. energy: -0.364 local terms energy: -201.021167 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -575.123458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.123458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.277396 (E_RNA) where: Base-Base interactions energy: -395.639 where: short stacking energy: -162.159 Base-Backbone interact. energy: -1.348 local terms energy: -182.289621 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -810.814535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.814535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.565224 (E_RNA) where: Base-Base interactions energy: -563.019 where: short stacking energy: -238.928 Base-Backbone interact. energy: -1.113 local terms energy: -248.433750 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -73.073 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -805.689282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.689282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.309372 (E_RNA) where: Base-Base interactions energy: -548.707 where: short stacking energy: -228.392 Base-Backbone interact. energy: -0.828 local terms energy: -256.773805 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -79.695 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -788.241936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.241936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.084673 (E_RNA) where: Base-Base interactions energy: -553.951 where: short stacking energy: -234.080 Base-Backbone interact. energy: -0.656 local terms energy: -236.478203 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -71.250 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -761.365114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.365114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.208091 (E_RNA) where: Base-Base interactions energy: -546.817 where: short stacking energy: -222.683 Base-Backbone interact. energy: -1.223 local terms energy: -215.168164 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -59.610 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -667.982040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.982040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.290676 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -193.775 Base-Backbone interact. energy: -0.591 local terms energy: -235.966310 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -55.527 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -656.148088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.148088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.303813 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -185.848 Base-Backbone interact. energy: -0.285 local terms energy: -228.326516 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -55.583 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -630.267020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.267020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.358912 (E_RNA) where: Base-Base interactions energy: -421.460 where: short stacking energy: -191.754 Base-Backbone interact. energy: 2.070 local terms energy: -212.968686 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -59.222 Dist. restrs. and SS energy: 2.092 (S_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: 175 Temperature: 1.250000 Total energy: -604.856551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.856551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.347303 (E_RNA) where: Base-Base interactions energy: -412.892 where: short stacking energy: -182.789 Base-Backbone interact. energy: 2.109 local terms energy: -197.564831 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -585.204673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.204673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.463565 (E_RNA) where: Base-Base interactions energy: -401.505 where: short stacking energy: -166.567 Base-Backbone interact. energy: 0.084 local terms energy: -185.042082 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -578.134340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.134340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.118260 (E_RNA) where: Base-Base interactions energy: -388.524 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.285 local terms energy: -191.309313 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -830.961325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.961325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.260881 (E_RNA) where: Base-Base interactions energy: -577.964 where: short stacking energy: -242.399 Base-Backbone interact. energy: -0.720 local terms energy: -253.577228 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -70.736 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -805.132509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.132509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.494500 (E_RNA) where: Base-Base interactions energy: -553.639 where: short stacking energy: -234.864 Base-Backbone interact. energy: -1.412 local terms energy: -251.443235 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -794.577071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.577071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.245826 (E_RNA) where: Base-Base interactions energy: -532.153 where: short stacking energy: -226.963 Base-Backbone interact. energy: 1.240 local terms energy: -265.332197 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -72.082 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -780.780416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.780416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.763725 (E_RNA) where: Base-Base interactions energy: -525.329 where: short stacking energy: -224.396 Base-Backbone interact. energy: -0.651 local terms energy: -256.783812 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -74.219 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -691.033485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.033485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.549063 (E_RNA) where: Base-Base interactions energy: -471.986 where: short stacking energy: -207.885 Base-Backbone interact. energy: -1.787 local terms energy: -219.775546 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -64.886 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -658.151628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.151628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.330357 (E_RNA) where: Base-Base interactions energy: -436.220 where: short stacking energy: -191.723 Base-Backbone interact. energy: -0.950 local terms energy: -223.160301 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -56.760 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -607.878413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.878413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.931975 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -177.167 Base-Backbone interact. energy: 4.017 local terms energy: -201.310272 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -636.422099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.422099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.364041 (E_RNA) where: Base-Base interactions energy: -442.831 where: short stacking energy: -189.826 Base-Backbone interact. energy: -0.560 local terms energy: -196.973518 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -617.601374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.601374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.933657 (E_RNA) where: Base-Base interactions energy: -402.689 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.231 local terms energy: -217.013429 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -59.895 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -562.190038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.190038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.763931 (E_RNA) where: Base-Base interactions energy: -394.203 where: short stacking energy: -161.084 Base-Backbone interact. energy: 2.021 local terms energy: -172.581332 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -843.200652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.200652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.978467 (E_RNA) where: Base-Base interactions energy: -589.530 where: short stacking energy: -245.908 Base-Backbone interact. energy: -2.089 local terms energy: -252.358977 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -71.591 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -801.180483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.180483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.917318 (E_RNA) where: Base-Base interactions energy: -538.992 where: short stacking energy: -226.463 Base-Backbone interact. energy: -2.022 local terms energy: -261.903344 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -73.685 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -789.306711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.306711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.681934 (E_RNA) where: Base-Base interactions energy: -539.579 where: short stacking energy: -230.723 Base-Backbone interact. energy: -0.055 local terms energy: -251.048619 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -74.539 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -701.622288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.622288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.418211 (E_RNA) where: Base-Base interactions energy: -468.119 where: short stacking energy: -212.213 Base-Backbone interact. energy: -1.298 local terms energy: -234.001234 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -63.716 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -749.506391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.506391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.730542 (E_RNA) where: Base-Base interactions energy: -507.754 where: short stacking energy: -203.590 Base-Backbone interact. energy: -0.443 local terms energy: -243.533160 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -66.864 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -652.445938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.445938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.764890 (E_RNA) where: Base-Base interactions energy: -432.514 where: short stacking energy: -174.848 Base-Backbone interact. energy: -1.086 local terms energy: -221.165049 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -62.330 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -624.137021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.137021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.551518 (E_RNA) where: Base-Base interactions energy: -418.371 where: short stacking energy: -177.241 Base-Backbone interact. energy: 0.542 local terms energy: -212.722352 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -56.409 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -632.172833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.172833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.228937 (E_RNA) where: Base-Base interactions energy: -420.811 where: short stacking energy: -198.191 Base-Backbone interact. energy: -0.065 local terms energy: -217.353152 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -62.170 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -618.531487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.531487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.155267 (E_RNA) where: Base-Base interactions energy: -408.959 where: short stacking energy: -165.858 Base-Backbone interact. energy: -1.330 local terms energy: -209.866603 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -58.486 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -572.477193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.477193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.352050 (E_RNA) where: Base-Base interactions energy: -383.670 where: short stacking energy: -146.402 Base-Backbone interact. energy: -1.105 local terms energy: -188.577237 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -816.387155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.387155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.123044 (E_RNA) where: Base-Base interactions energy: -555.361 where: short stacking energy: -233.098 Base-Backbone interact. energy: -0.329 local terms energy: -261.432787 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -74.784 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -799.472180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.472180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.620481 (E_RNA) where: Base-Base interactions energy: -544.730 where: short stacking energy: -236.077 Base-Backbone interact. energy: -0.129 local terms energy: -255.761309 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -72.451 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -800.286681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.286681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.562989 (E_RNA) where: Base-Base interactions energy: -546.522 where: short stacking energy: -237.104 Base-Backbone interact. energy: -1.345 local terms energy: -253.696167 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -72.656 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -704.434437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.434437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.067934 (E_RNA) where: Base-Base interactions energy: -465.025 where: short stacking energy: -212.144 Base-Backbone interact. energy: 3.419 local terms energy: -244.462224 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -62.141 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -777.499758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.499758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.366385 (E_RNA) where: Base-Base interactions energy: -541.022 where: short stacking energy: -224.879 Base-Backbone interact. energy: -0.924 local terms energy: -238.421004 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -65.151 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -663.625262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.625262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.951991 (E_RNA) where: Base-Base interactions energy: -442.136 where: short stacking energy: -195.435 Base-Backbone interact. energy: 1.067 local terms energy: -225.882857 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -64.550 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -634.754838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.754838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.383067 (E_RNA) where: Base-Base interactions energy: -438.546 where: short stacking energy: -188.753 Base-Backbone interact. energy: 0.423 local terms energy: -197.259788 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -621.808901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.808901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.159133 (E_RNA) where: Base-Base interactions energy: -409.065 where: short stacking energy: -172.565 Base-Backbone interact. energy: -1.539 local terms energy: -213.555607 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -610.325417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.325417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.437546 (E_RNA) where: Base-Base interactions energy: -430.457 where: short stacking energy: -183.796 Base-Backbone interact. energy: -0.895 local terms energy: -181.085094 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -582.958280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.958280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.709130 (E_RNA) where: Base-Base interactions energy: -388.859 where: short stacking energy: -143.177 Base-Backbone interact. energy: -0.605 local terms energy: -198.244416 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -822.742364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.742364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.395476 (E_RNA) where: Base-Base interactions energy: -559.844 where: short stacking energy: -232.090 Base-Backbone interact. energy: -1.009 local terms energy: -262.541918 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -73.842 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -795.935730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.935730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.640505 (E_RNA) where: Base-Base interactions energy: -551.107 where: short stacking energy: -235.062 Base-Backbone interact. energy: 0.060 local terms energy: -245.593816 where: bonds (distance) C4'-P energy: -51.785 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -71.861 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -794.429561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.429561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.543868 (E_RNA) where: Base-Base interactions energy: -554.177 where: short stacking energy: -234.668 Base-Backbone interact. energy: -0.289 local terms energy: -241.077232 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -70.359 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -772.791193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.791193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.016835 (E_RNA) where: Base-Base interactions energy: -530.270 where: short stacking energy: -226.072 Base-Backbone interact. energy: -0.979 local terms energy: -242.768023 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -70.624 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -670.321113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.321113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.829198 (E_RNA) where: Base-Base interactions energy: -451.955 where: short stacking energy: -200.059 Base-Backbone interact. energy: -1.110 local terms energy: -219.764359 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -60.681 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -665.497689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.497689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.410793 (E_RNA) where: Base-Base interactions energy: -435.989 where: short stacking energy: -195.921 Base-Backbone interact. energy: -1.004 local terms energy: -230.417945 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -64.379 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -641.956082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.956082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.537335 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -179.518 Base-Backbone interact. energy: -1.098 local terms energy: -215.980218 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -626.379441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.379441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.517607 (E_RNA) where: Base-Base interactions energy: -425.786 where: short stacking energy: -177.258 Base-Backbone interact. energy: -0.881 local terms energy: -201.850389 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -592.510428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.510428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.288699 (E_RNA) where: Base-Base interactions energy: -390.729 where: short stacking energy: -158.659 Base-Backbone interact. energy: -1.275 local terms energy: -202.284493 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -580.016583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.016583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.689049 (E_RNA) where: Base-Base interactions energy: -404.727 where: short stacking energy: -162.299 Base-Backbone interact. energy: 1.635 local terms energy: -177.597139 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -820.826794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.826794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.004729 (E_RNA) where: Base-Base interactions energy: -573.558 where: short stacking energy: -236.598 Base-Backbone interact. energy: -1.534 local terms energy: -246.913263 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -65.929 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -810.356956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.356956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.470850 (E_RNA) where: Base-Base interactions energy: -551.163 where: short stacking energy: -235.887 Base-Backbone interact. energy: -0.718 local terms energy: -259.590333 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -73.790 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -783.144633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.144633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.067236 (E_RNA) where: Base-Base interactions energy: -526.121 where: short stacking energy: -223.796 Base-Backbone interact. energy: 2.700 local terms energy: -260.646402 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -74.622 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -765.022036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.022036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.840127 (E_RNA) where: Base-Base interactions energy: -522.016 where: short stacking energy: -214.707 Base-Backbone interact. energy: -1.997 local terms energy: -242.827491 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -68.361 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -667.310134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.310134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.234816 (E_RNA) where: Base-Base interactions energy: -427.717 where: short stacking energy: -196.029 Base-Backbone interact. energy: -0.549 local terms energy: -241.969554 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -669.419047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.419047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.520704 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -189.447 Base-Backbone interact. energy: 0.194 local terms energy: -234.171760 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -62.609 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -643.198243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.198243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.387706 (E_RNA) where: Base-Base interactions energy: -437.115 where: short stacking energy: -178.637 Base-Backbone interact. energy: -0.538 local terms energy: -206.734926 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -57.954 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -605.926432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.926432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.321920 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.971 local terms energy: -190.976289 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -608.480513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.480513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.163783 (E_RNA) where: Base-Base interactions energy: -417.100 where: short stacking energy: -170.527 Base-Backbone interact. energy: -0.212 local terms energy: -193.851679 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -576.572713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.572713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.810977 (E_RNA) where: Base-Base interactions energy: -386.034 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.455 local terms energy: -193.321572 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -821.350485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.350485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.278096 (E_RNA) where: Base-Base interactions energy: -573.033 where: short stacking energy: -241.760 Base-Backbone interact. energy: -0.711 local terms energy: -248.533730 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -75.093 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -810.447009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.447009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.966247 (E_RNA) where: Base-Base interactions energy: -549.385 where: short stacking energy: -239.998 Base-Backbone interact. energy: -0.257 local terms energy: -263.324308 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -76.432 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -799.152925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.152925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.941323 (E_RNA) where: Base-Base interactions energy: -545.648 where: short stacking energy: -234.668 Base-Backbone interact. energy: -2.211 local terms energy: -253.082039 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -77.702 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -757.872857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.872857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.344130 (E_RNA) where: Base-Base interactions energy: -518.618 where: short stacking energy: -220.637 Base-Backbone interact. energy: -0.180 local terms energy: -241.545539 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -67.513 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -666.395759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.395759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.010282 (E_RNA) where: Base-Base interactions energy: -451.855 where: short stacking energy: -188.850 Base-Backbone interact. energy: -0.408 local terms energy: -214.747716 where: bonds (distance) C4'-P energy: -36.083 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -59.109 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -649.840909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.840909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.170707 (E_RNA) where: Base-Base interactions energy: -434.618 where: short stacking energy: -192.895 Base-Backbone interact. energy: -0.920 local terms energy: -215.631898 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -60.436 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -619.173977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.173977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.962276 (E_RNA) where: Base-Base interactions energy: -428.305 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.802 local terms energy: -192.855163 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -629.163243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.163243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.659905 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -192.308 Base-Backbone interact. energy: 1.258 local terms energy: -207.738191 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -60.212 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -620.983040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.983040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.262758 (E_RNA) where: Base-Base interactions energy: -422.828 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.660 local terms energy: -199.775333 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -572.113630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.113630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.684057 (E_RNA) where: Base-Base interactions energy: -384.382 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.303 local terms energy: -190.998842 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -809.521397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.521397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.196565 (E_RNA) where: Base-Base interactions energy: -552.509 where: short stacking energy: -242.428 Base-Backbone interact. energy: -1.243 local terms energy: -257.444462 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -77.139 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -806.175329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.175329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.663524 (E_RNA) where: Base-Base interactions energy: -550.395 where: short stacking energy: -222.300 Base-Backbone interact. energy: -1.164 local terms energy: -255.104754 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -785.458777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.458777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.605409 (E_RNA) where: Base-Base interactions energy: -545.137 where: short stacking energy: -225.359 Base-Backbone interact. energy: -0.526 local terms energy: -240.942432 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -73.936 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -765.718571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.718571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.066818 (E_RNA) where: Base-Base interactions energy: -537.336 where: short stacking energy: -234.903 Base-Backbone interact. energy: -0.928 local terms energy: -227.803197 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -70.346 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -657.950784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.950784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.663954 (E_RNA) where: Base-Base interactions energy: -441.087 where: short stacking energy: -184.553 Base-Backbone interact. energy: 0.519 local terms energy: -219.095698 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -664.199856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.199856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.227434 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -192.332 Base-Backbone interact. energy: -0.589 local terms energy: -234.275941 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -645.789032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.789032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.947051 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -189.399 Base-Backbone interact. energy: -2.579 local terms energy: -209.763923 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -639.717958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.717958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.765832 (E_RNA) where: Base-Base interactions energy: -417.846 where: short stacking energy: -171.615 Base-Backbone interact. energy: -1.090 local terms energy: -221.829307 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -56.221 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -606.980302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.980302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.971387 (E_RNA) where: Base-Base interactions energy: -392.189 where: short stacking energy: -168.957 Base-Backbone interact. energy: -1.518 local terms energy: -217.263791 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -582.875397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.875397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.715389 (E_RNA) where: Base-Base interactions energy: -379.560 where: short stacking energy: -155.588 Base-Backbone interact. energy: -1.623 local terms energy: -203.532804 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -805.206879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.206879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.532891 (E_RNA) where: Base-Base interactions energy: -544.116 where: short stacking energy: -234.325 Base-Backbone interact. energy: 0.083 local terms energy: -262.499934 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -75.324 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -796.716636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.716636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.565773 (E_RNA) where: Base-Base interactions energy: -554.667 where: short stacking energy: -216.467 Base-Backbone interact. energy: 0.113 local terms energy: -243.011372 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -66.951 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -788.325807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.325807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.265435 (E_RNA) where: Base-Base interactions energy: -553.280 where: short stacking energy: -238.644 Base-Backbone interact. energy: -1.130 local terms energy: -234.855281 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -69.277 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -766.324232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.324232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.775619 (E_RNA) where: Base-Base interactions energy: -524.402 where: short stacking energy: -210.656 Base-Backbone interact. energy: 0.138 local terms energy: -243.511419 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -72.950 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -672.383125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.383125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.785042 (E_RNA) where: Base-Base interactions energy: -449.176 where: short stacking energy: -207.563 Base-Backbone interact. energy: -0.478 local terms energy: -224.130630 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -62.126 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -657.805727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.805727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.670408 (E_RNA) where: Base-Base interactions energy: -440.702 where: short stacking energy: -186.358 Base-Backbone interact. energy: -1.026 local terms energy: -217.941600 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -53.986 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -640.713037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.713037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.757960 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -182.202 Base-Backbone interact. energy: -0.177 local terms energy: -215.479380 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -626.285691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.285691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.836041 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -177.996 Base-Backbone interact. energy: -0.287 local terms energy: -209.862200 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -54.602 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -608.294924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.294924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.318098 (E_RNA) where: Base-Base interactions energy: -413.173 where: short stacking energy: -174.449 Base-Backbone interact. energy: -0.524 local terms energy: -196.620437 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -593.179948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.179948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.096588 (E_RNA) where: Base-Base interactions energy: -411.371 where: short stacking energy: -178.426 Base-Backbone interact. energy: 0.230 local terms energy: -182.955792 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -809.924744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.924744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.682441 (E_RNA) where: Base-Base interactions energy: -559.510 where: short stacking energy: -243.207 Base-Backbone interact. energy: -0.913 local terms energy: -251.259119 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -73.292 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -793.892945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.892945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.282501 (E_RNA) where: Base-Base interactions energy: -553.508 where: short stacking energy: -227.988 Base-Backbone interact. energy: -0.806 local terms energy: -240.969069 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -74.284 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -789.947666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.947666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.162983 (E_RNA) where: Base-Base interactions energy: -538.352 where: short stacking energy: -226.597 Base-Backbone interact. energy: -0.199 local terms energy: -252.612000 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -74.571 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -783.423223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.423223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.342349 (E_RNA) where: Base-Base interactions energy: -536.006 where: short stacking energy: -227.588 Base-Backbone interact. energy: -0.178 local terms energy: -249.158967 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -74.245 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -679.153958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.153958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.815863 (E_RNA) where: Base-Base interactions energy: -454.599 where: short stacking energy: -197.954 Base-Backbone interact. energy: -0.232 local terms energy: -224.984787 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -641.075264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.075264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.293242 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -182.752 Base-Backbone interact. energy: 0.073 local terms energy: -211.331113 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -654.628915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.628915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.607698 (E_RNA) where: Base-Base interactions energy: -446.212 where: short stacking energy: -187.932 Base-Backbone interact. energy: -1.291 local terms energy: -211.104754 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -57.336 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -619.744362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.744362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.866324 (E_RNA) where: Base-Base interactions energy: -416.072 where: short stacking energy: -177.826 Base-Backbone interact. energy: -0.732 local terms energy: -204.062391 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -607.862882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.862882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.955954 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -173.748 Base-Backbone interact. energy: 0.323 local terms energy: -188.890865 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -597.151436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.151436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.059807 (E_RNA) where: Base-Base interactions energy: -407.929 where: short stacking energy: -166.003 Base-Backbone interact. energy: -1.578 local terms energy: -191.552713 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 3.908 (S_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: -821.991785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.991785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.337996 (E_RNA) where: Base-Base interactions energy: -561.788 where: short stacking energy: -251.026 Base-Backbone interact. energy: -0.293 local terms energy: -261.257666 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -76.335 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -792.014588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.014588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.713754 (E_RNA) where: Base-Base interactions energy: -540.404 where: short stacking energy: -228.973 Base-Backbone interact. energy: -1.447 local terms energy: -252.862929 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -54.657 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -71.692 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -757.843774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.843774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.186248 (E_RNA) where: Base-Base interactions energy: -521.774 where: short stacking energy: -213.812 Base-Backbone interact. energy: -0.550 local terms energy: -236.861985 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -782.114894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.114894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.147562 (E_RNA) where: Base-Base interactions energy: -537.488 where: short stacking energy: -229.071 Base-Backbone interact. energy: -0.390 local terms energy: -246.269523 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -69.743 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -669.852085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.852085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.728503 (E_RNA) where: Base-Base interactions energy: -448.845 where: short stacking energy: -191.431 Base-Backbone interact. energy: 0.187 local terms energy: -222.070478 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -55.130 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -653.175061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.175061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.223952 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -191.386 Base-Backbone interact. energy: -1.631 local terms energy: -220.359437 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -59.448 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -636.763893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.763893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.166225 (E_RNA) where: Base-Base interactions energy: -439.889 where: short stacking energy: -201.886 Base-Backbone interact. energy: -1.131 local terms energy: -196.146168 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -64.421 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -629.723747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.723747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.598518 (E_RNA) where: Base-Base interactions energy: -423.418 where: short stacking energy: -188.909 Base-Backbone interact. energy: -1.200 local terms energy: -206.980698 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -584.792271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.792271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.733833 (E_RNA) where: Base-Base interactions energy: -399.224 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.611 local terms energy: -185.898120 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -591.239720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.239720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.577264 (E_RNA) where: Base-Base interactions energy: -382.616 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.505 local terms energy: -210.456593 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -833.932767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.932767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.910053 (E_RNA) where: Base-Base interactions energy: -567.675 where: short stacking energy: -246.443 Base-Backbone interact. energy: -0.359 local terms energy: -266.876430 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -78.396 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -806.944823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.944823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.447314 (E_RNA) where: Base-Base interactions energy: -554.355 where: short stacking energy: -228.191 Base-Backbone interact. energy: -0.371 local terms energy: -252.720916 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -74.357 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -794.877355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.877355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.864069 (E_RNA) where: Base-Base interactions energy: -540.085 where: short stacking energy: -231.765 Base-Backbone interact. energy: 0.002 local terms energy: -255.781055 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -75.701 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -763.096679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.096679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.382403 (E_RNA) where: Base-Base interactions energy: -537.313 where: short stacking energy: -217.163 Base-Backbone interact. energy: -0.950 local terms energy: -225.118964 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -70.385 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -673.776826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.776826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.075533 (E_RNA) where: Base-Base interactions energy: -439.709 where: short stacking energy: -199.597 Base-Backbone interact. energy: -0.197 local terms energy: -236.169374 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -66.926 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -655.826792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.826792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.527803 (E_RNA) where: Base-Base interactions energy: -437.614 where: short stacking energy: -194.647 Base-Backbone interact. energy: -0.240 local terms energy: -219.674234 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -54.343 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -633.094212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.094212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.457629 (E_RNA) where: Base-Base interactions energy: -430.925 where: short stacking energy: -183.604 Base-Backbone interact. energy: -0.272 local terms energy: -203.261003 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -53.506 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -610.976881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.976881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.192553 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -175.780 Base-Backbone interact. energy: 0.004 local terms energy: -197.850530 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -600.228195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.228195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.073379 (E_RNA) where: Base-Base interactions energy: -397.892 where: short stacking energy: -164.775 Base-Backbone interact. energy: -0.998 local terms energy: -207.183934 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -599.180905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.180905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.169254 (E_RNA) where: Base-Base interactions energy: -396.245 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.776 local terms energy: -206.148830 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -810.334729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.334729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.730625 (E_RNA) where: Base-Base interactions energy: -550.452 where: short stacking energy: -237.922 Base-Backbone interact. energy: -0.170 local terms energy: -261.108737 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -74.348 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -829.885799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.885799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.041451 (E_RNA) where: Base-Base interactions energy: -562.498 where: short stacking energy: -239.960 Base-Backbone interact. energy: 0.113 local terms energy: -269.656074 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -75.084 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -783.481178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.481178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.992948 (E_RNA) where: Base-Base interactions energy: -529.401 where: short stacking energy: -222.972 Base-Backbone interact. energy: -1.352 local terms energy: -255.240692 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -79.199 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -774.625928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.625928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.110825 (E_RNA) where: Base-Base interactions energy: -525.599 where: short stacking energy: -213.141 Base-Backbone interact. energy: -1.933 local terms energy: -248.579207 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -72.963 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -667.568118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.568118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.576088 (E_RNA) where: Base-Base interactions energy: -436.389 where: short stacking energy: -201.873 Base-Backbone interact. energy: -0.760 local terms energy: -234.426982 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -651.120825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.120825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.594327 (E_RNA) where: Base-Base interactions energy: -429.888 where: short stacking energy: -197.515 Base-Backbone interact. energy: 0.565 local terms energy: -223.271208 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -60.065 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -641.551580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.551580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.797981 (E_RNA) where: Base-Base interactions energy: -436.124 where: short stacking energy: -191.956 Base-Backbone interact. energy: 0.087 local terms energy: -208.761109 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -55.354 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -614.390519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.390519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.878596 (E_RNA) where: Base-Base interactions energy: -397.110 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.967 local terms energy: -217.801913 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -60.256 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -583.430948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.430948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.828778 (E_RNA) where: Base-Base interactions energy: -393.043 where: short stacking energy: -172.101 Base-Backbone interact. energy: 0.990 local terms energy: -194.775372 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -592.064698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.064698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.421333 (E_RNA) where: Base-Base interactions energy: -400.334 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.238 local terms energy: -192.848996 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -829.726031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.726031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.870392 (E_RNA) where: Base-Base interactions energy: -568.689 where: short stacking energy: -237.693 Base-Backbone interact. energy: -0.169 local terms energy: -262.012476 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -79.610 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -799.745108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.745108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.662606 (E_RNA) where: Base-Base interactions energy: -549.884 where: short stacking energy: -235.640 Base-Backbone interact. energy: -0.872 local terms energy: -250.906865 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -73.307 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -784.294933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.294933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.176535 (E_RNA) where: Base-Base interactions energy: -542.027 where: short stacking energy: -232.200 Base-Backbone interact. energy: -1.136 local terms energy: -244.013427 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -75.787 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -788.731523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.731523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.851290 (E_RNA) where: Base-Base interactions energy: -540.357 where: short stacking energy: -231.413 Base-Backbone interact. energy: -1.362 local terms energy: -248.131559 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -73.722 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -668.465877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.465877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.493634 (E_RNA) where: Base-Base interactions energy: -443.219 where: short stacking energy: -188.477 Base-Backbone interact. energy: -1.055 local terms energy: -225.219877 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -56.460 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -653.552938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.552938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.162197 (E_RNA) where: Base-Base interactions energy: -437.176 where: short stacking energy: -175.347 Base-Backbone interact. energy: -0.678 local terms energy: -217.308082 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -632.432458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.432458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.629989 (E_RNA) where: Base-Base interactions energy: -417.046 where: short stacking energy: -183.032 Base-Backbone interact. energy: -1.444 local terms energy: -215.140546 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -626.796322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.796322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.748497 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -190.682 Base-Backbone interact. energy: -0.461 local terms energy: -207.339031 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -60.221 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -605.458451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.458451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.738082 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -176.980 Base-Backbone interact. energy: -0.478 local terms energy: -189.697603 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -579.529289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.529289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.470106 (E_RNA) where: Base-Base interactions energy: -390.494 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.270 local terms energy: -192.706629 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -835.344330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.344330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.218997 (E_RNA) where: Base-Base interactions energy: -558.921 where: short stacking energy: -236.544 Base-Backbone interact. energy: -0.260 local terms energy: -277.037966 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -83.530 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -794.450604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.450604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.804064 (E_RNA) where: Base-Base interactions energy: -551.013 where: short stacking energy: -231.978 Base-Backbone interact. energy: -0.649 local terms energy: -245.142375 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -76.416 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -779.050327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.050327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.772054 (E_RNA) where: Base-Base interactions energy: -533.348 where: short stacking energy: -233.987 Base-Backbone interact. energy: -0.423 local terms energy: -246.000686 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -70.082 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -760.359550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.359550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.358068 (E_RNA) where: Base-Base interactions energy: -524.045 where: short stacking energy: -208.493 Base-Backbone interact. energy: -1.398 local terms energy: -235.915000 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -64.231 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -693.410716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.410716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.177143 (E_RNA) where: Base-Base interactions energy: -474.125 where: short stacking energy: -183.373 Base-Backbone interact. energy: -0.881 local terms energy: -221.171145 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -657.687828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.687828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.668782 (E_RNA) where: Base-Base interactions energy: -447.936 where: short stacking energy: -186.660 Base-Backbone interact. energy: -0.620 local terms energy: -211.113027 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -52.793 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -640.716983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.716983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.945154 (E_RNA) where: Base-Base interactions energy: -431.506 where: short stacking energy: -193.972 Base-Backbone interact. energy: -0.176 local terms energy: -210.262712 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -601.189232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.189232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.028681 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -162.239 Base-Backbone interact. energy: 0.022 local terms energy: -191.691292 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -615.456083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.456083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.021708 (E_RNA) where: Base-Base interactions energy: -415.192 where: short stacking energy: -183.916 Base-Backbone interact. energy: 0.271 local terms energy: -204.101069 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -55.867 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -568.054744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.054744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.382907 (E_RNA) where: Base-Base interactions energy: -387.880 where: short stacking energy: -162.757 Base-Backbone interact. energy: 0.359 local terms energy: -188.862159 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -817.022022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.022022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.308427 (E_RNA) where: Base-Base interactions energy: -551.275 where: short stacking energy: -223.820 Base-Backbone interact. energy: -0.523 local terms energy: -266.510714 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -75.625 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -784.382403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.382403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.009022 (E_RNA) where: Base-Base interactions energy: -553.857 where: short stacking energy: -225.662 Base-Backbone interact. energy: 0.322 local terms energy: -231.474435 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -60.171 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -788.817677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.817677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.946995 (E_RNA) where: Base-Base interactions energy: -533.956 where: short stacking energy: -224.604 Base-Backbone interact. energy: 0.325 local terms energy: -256.316382 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -74.898 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -775.928222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.928222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.225901 (E_RNA) where: Base-Base interactions energy: -547.137 where: short stacking energy: -226.659 Base-Backbone interact. energy: -1.173 local terms energy: -228.915727 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -67.597 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -669.045622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.045622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.298675 (E_RNA) where: Base-Base interactions energy: -445.664 where: short stacking energy: -194.052 Base-Backbone interact. energy: -0.237 local terms energy: -225.397799 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -65.017 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -656.576850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.576850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.374530 (E_RNA) where: Base-Base interactions energy: -437.201 where: short stacking energy: -186.630 Base-Backbone interact. energy: -0.813 local terms energy: -221.360464 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -56.495 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -620.182934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.182934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.763377 (E_RNA) where: Base-Base interactions energy: -409.528 where: short stacking energy: -174.197 Base-Backbone interact. energy: -0.880 local terms energy: -211.355377 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -611.588331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.588331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.555425 (E_RNA) where: Base-Base interactions energy: -408.692 where: short stacking energy: -175.116 Base-Backbone interact. energy: 0.727 local terms energy: -207.589909 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -606.783522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.783522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.517860 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.837 local terms energy: -196.529270 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -579.977735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.977735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.524352 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -166.468 Base-Backbone interact. energy: -1.345 local terms energy: -187.197831 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -834.227579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.227579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.576487 (E_RNA) where: Base-Base interactions energy: -572.848 where: short stacking energy: -244.730 Base-Backbone interact. energy: -2.133 local terms energy: -260.595729 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -79.382 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -782.480205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.480205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.897024 (E_RNA) where: Base-Base interactions energy: -524.973 where: short stacking energy: -219.210 Base-Backbone interact. energy: -0.788 local terms energy: -258.135555 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -68.393 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -786.833711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.833711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.459649 (E_RNA) where: Base-Base interactions energy: -534.743 where: short stacking energy: -234.585 Base-Backbone interact. energy: -0.823 local terms energy: -251.894296 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -77.260 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -751.189242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.189242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.891693 (E_RNA) where: Base-Base interactions energy: -514.352 where: short stacking energy: -226.462 Base-Backbone interact. energy: -0.732 local terms energy: -238.808300 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -71.202 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -674.924440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.924440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.629201 (E_RNA) where: Base-Base interactions energy: -458.257 where: short stacking energy: -189.981 Base-Backbone interact. energy: -1.820 local terms energy: -216.552225 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -56.698 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -639.048644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.048644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.433349 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -177.749 Base-Backbone interact. energy: -0.872 local terms energy: -205.099127 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -638.589826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.589826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.155110 (E_RNA) where: Base-Base interactions energy: -429.863 where: short stacking energy: -183.657 Base-Backbone interact. energy: -1.079 local terms energy: -208.213343 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -611.420161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.420161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.789352 (E_RNA) where: Base-Base interactions energy: -403.779 where: short stacking energy: -177.461 Base-Backbone interact. energy: -1.692 local terms energy: -207.318115 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -609.501095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.501095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.331475 (E_RNA) where: Base-Base interactions energy: -417.432 where: short stacking energy: -181.333 Base-Backbone interact. energy: -0.443 local terms energy: -194.457250 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -601.710167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.710167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.832914 (E_RNA) where: Base-Base interactions energy: -410.746 where: short stacking energy: -182.523 Base-Backbone interact. energy: -0.367 local terms energy: -191.719911 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -57.949 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -823.999089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.999089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.695453 (E_RNA) where: Base-Base interactions energy: -559.013 where: short stacking energy: -234.342 Base-Backbone interact. energy: -0.732 local terms energy: -265.950005 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -74.155 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -797.438026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.438026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.494782 (E_RNA) where: Base-Base interactions energy: -539.311 where: short stacking energy: -218.134 Base-Backbone interact. energy: -1.614 local terms energy: -257.569780 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -71.268 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -810.706635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.706635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.907502 (E_RNA) where: Base-Base interactions energy: -557.913 where: short stacking energy: -250.142 Base-Backbone interact. energy: -2.277 local terms energy: -252.717538 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -79.651 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -741.999682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.999682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.991728 (E_RNA) where: Base-Base interactions energy: -510.949 where: short stacking energy: -214.225 Base-Backbone interact. energy: 0.582 local terms energy: -233.625246 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -66.193 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -694.405361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.405361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.745290 (E_RNA) where: Base-Base interactions energy: -467.937 where: short stacking energy: -196.689 Base-Backbone interact. energy: -1.124 local terms energy: -226.684426 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -54.985 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -641.894893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.894893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.858365 (E_RNA) where: Base-Base interactions energy: -421.928 where: short stacking energy: -185.100 Base-Backbone interact. energy: -0.012 local terms energy: -222.918414 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -58.857 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -633.425541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.425541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.285488 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -182.386 Base-Backbone interact. energy: -0.393 local terms energy: -217.002417 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -55.263 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -626.112405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.112405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.699792 (E_RNA) where: Base-Base interactions energy: -421.403 where: short stacking energy: -179.029 Base-Backbone interact. energy: -0.711 local terms energy: -206.585490 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -57.936 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -606.564312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.564312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.286971 (E_RNA) where: Base-Base interactions energy: -399.968 where: short stacking energy: -166.785 Base-Backbone interact. energy: -1.062 local terms energy: -209.256797 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -596.729772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.729772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.678917 (E_RNA) where: Base-Base interactions energy: -399.030 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.831 local terms energy: -199.818357 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -827.866583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.866583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.851557 (E_RNA) where: Base-Base interactions energy: -560.176 where: short stacking energy: -245.066 Base-Backbone interact. energy: -0.657 local terms energy: -268.018140 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -82.247 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -806.445823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.445823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.267682 (E_RNA) where: Base-Base interactions energy: -563.313 where: short stacking energy: -241.529 Base-Backbone interact. energy: 0.288 local terms energy: -244.243608 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -72.449 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -757.017030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.017030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.254271 (E_RNA) where: Base-Base interactions energy: -512.493 where: short stacking energy: -228.993 Base-Backbone interact. energy: -0.267 local terms energy: -246.494923 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -73.556 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -765.154199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.154199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.967161 (E_RNA) where: Base-Base interactions energy: -531.716 where: short stacking energy: -224.497 Base-Backbone interact. energy: 0.917 local terms energy: -237.168085 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -68.247 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -661.366148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.366148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.959130 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -175.238 Base-Backbone interact. energy: 1.660 local terms energy: -228.699942 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -56.198 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -647.325230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.325230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.365787 (E_RNA) where: Base-Base interactions energy: -431.013 where: short stacking energy: -201.904 Base-Backbone interact. energy: 0.488 local terms energy: -221.840748 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -67.882 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -640.277138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.277138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.160910 (E_RNA) where: Base-Base interactions energy: -424.452 where: short stacking energy: -181.956 Base-Backbone interact. energy: -0.241 local terms energy: -216.468727 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -58.393 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -609.901560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.901560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.445874 (E_RNA) where: Base-Base interactions energy: -415.510 where: short stacking energy: -168.833 Base-Backbone interact. energy: 1.931 local terms energy: -199.867154 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -614.343708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.343708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.146175 (E_RNA) where: Base-Base interactions energy: -414.075 where: short stacking energy: -170.878 Base-Backbone interact. energy: -1.416 local terms energy: -200.654391 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -56.249 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -596.111935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.111935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.371853 (E_RNA) where: Base-Base interactions energy: -398.923 where: short stacking energy: -164.381 Base-Backbone interact. energy: 0.672 local terms energy: -200.120869 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -827.786159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.786159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.064307 (E_RNA) where: Base-Base interactions energy: -575.505 where: short stacking energy: -240.668 Base-Backbone interact. energy: -1.502 local terms energy: -252.057019 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -69.658 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -815.118895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.118895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.629838 (E_RNA) where: Base-Base interactions energy: -555.948 where: short stacking energy: -237.291 Base-Backbone interact. energy: -0.469 local terms energy: -260.212532 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -80.207 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -792.471810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.471810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.335317 (E_RNA) where: Base-Base interactions energy: -544.967 where: short stacking energy: -216.427 Base-Backbone interact. energy: -1.368 local terms energy: -248.000431 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -50.670 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -69.536 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -733.127083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.127083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.239777 (E_RNA) where: Base-Base interactions energy: -494.479 where: short stacking energy: -214.443 Base-Backbone interact. energy: -1.630 local terms energy: -238.130256 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -67.624 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -669.237357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.237357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.286880 (E_RNA) where: Base-Base interactions energy: -443.630 where: short stacking energy: -199.282 Base-Backbone interact. energy: 0.787 local terms energy: -229.443451 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -60.519 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -627.638947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.638947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.565479 (E_RNA) where: Base-Base interactions energy: -433.621 where: short stacking energy: -191.278 Base-Backbone interact. energy: -0.458 local terms energy: -196.486139 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -56.923 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -631.230337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.230337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.483184 (E_RNA) where: Base-Base interactions energy: -422.177 where: short stacking energy: -174.727 Base-Backbone interact. energy: 2.577 local terms energy: -215.882618 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -635.464595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.464595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.340404 (E_RNA) where: Base-Base interactions energy: -444.576 where: short stacking energy: -187.332 Base-Backbone interact. energy: -0.595 local terms energy: -192.168984 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -608.085652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.085652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.677063 (E_RNA) where: Base-Base interactions energy: -396.523 where: short stacking energy: -172.721 Base-Backbone interact. energy: -1.340 local terms energy: -213.814344 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -55.423 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -606.065444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.065444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.597156 (E_RNA) where: Base-Base interactions energy: -392.813 where: short stacking energy: -167.240 Base-Backbone interact. energy: -1.172 local terms energy: -214.612002 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -58.442 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -822.719466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.719466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.290534 (E_RNA) where: Base-Base interactions energy: -562.716 where: short stacking energy: -218.971 Base-Backbone interact. energy: -0.669 local terms energy: -260.906177 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -72.371 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -785.713888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.713888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.658053 (E_RNA) where: Base-Base interactions energy: -534.708 where: short stacking energy: -217.271 Base-Backbone interact. energy: 2.117 local terms energy: -254.067771 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -67.105 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -801.536248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.536248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.836036 (E_RNA) where: Base-Base interactions energy: -555.594 where: short stacking energy: -224.571 Base-Backbone interact. energy: -0.344 local terms energy: -246.898266 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -75.372 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -704.603317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.603317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.440676 (E_RNA) where: Base-Base interactions energy: -483.573 where: short stacking energy: -203.832 Base-Backbone interact. energy: -0.331 local terms energy: -223.536729 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -60.814 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -687.209412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.209412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.379304 (E_RNA) where: Base-Base interactions energy: -461.143 where: short stacking energy: -189.615 Base-Backbone interact. energy: 1.291 local terms energy: -230.527693 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -671.781875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.781875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.918490 (E_RNA) where: Base-Base interactions energy: -444.419 where: short stacking energy: -180.726 Base-Backbone interact. energy: 0.972 local terms energy: -229.471712 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -59.007 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -632.117042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.117042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.482389 (E_RNA) where: Base-Base interactions energy: -419.571 where: short stacking energy: -193.640 Base-Backbone interact. energy: 0.018 local terms energy: -214.928912 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -626.472189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.472189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.285010 (E_RNA) where: Base-Base interactions energy: -422.638 where: short stacking energy: -177.689 Base-Backbone interact. energy: -0.415 local terms energy: -204.232124 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -618.689157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.689157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.320552 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -186.000 Base-Backbone interact. energy: -0.781 local terms energy: -198.030817 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -594.316079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.316079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.890102 (E_RNA) where: Base-Base interactions energy: -416.453 where: short stacking energy: -176.997 Base-Backbone interact. energy: -0.073 local terms energy: -179.364654 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -818.540433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.540433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.415501 (E_RNA) where: Base-Base interactions energy: -557.194 where: short stacking energy: -240.483 Base-Backbone interact. energy: -1.104 local terms energy: -261.117519 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -73.316 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -784.861737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.861737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.579968 (E_RNA) where: Base-Base interactions energy: -555.078 where: short stacking energy: -250.010 Base-Backbone interact. energy: -0.666 local terms energy: -231.835812 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -71.137 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -795.160859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.160859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.257730 (E_RNA) where: Base-Base interactions energy: -548.497 where: short stacking energy: -247.262 Base-Backbone interact. energy: 0.377 local terms energy: -249.138328 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -76.533 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -714.966753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.966753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.586301 (E_RNA) where: Base-Base interactions energy: -473.149 where: short stacking energy: -188.915 Base-Backbone interact. energy: -1.400 local terms energy: -243.036934 where: bonds (distance) C4'-P energy: -54.369 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -56.999 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -654.549565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.549565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.694463 (E_RNA) where: Base-Base interactions energy: -436.406 where: short stacking energy: -186.077 Base-Backbone interact. energy: -0.471 local terms energy: -218.817274 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -56.462 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -663.002181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.002181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.213222 (E_RNA) where: Base-Base interactions energy: -438.434 where: short stacking energy: -180.800 Base-Backbone interact. energy: -0.307 local terms energy: -225.471803 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -52.963 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -657.992614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.992614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.702159 (E_RNA) where: Base-Base interactions energy: -447.764 where: short stacking energy: -211.803 Base-Backbone interact. energy: -0.577 local terms energy: -212.360770 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -61.613 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -634.841358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.841358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.201590 (E_RNA) where: Base-Base interactions energy: -432.940 where: short stacking energy: -192.343 Base-Backbone interact. energy: 0.493 local terms energy: -204.754876 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -625.985311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.985311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.808805 (E_RNA) where: Base-Base interactions energy: -416.247 where: short stacking energy: -170.517 Base-Backbone interact. energy: -1.154 local terms energy: -211.407783 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -613.337352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.337352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.896450 (E_RNA) where: Base-Base interactions energy: -419.026 where: short stacking energy: -180.885 Base-Backbone interact. energy: 0.338 local terms energy: -196.208930 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -831.008544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.008544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.804355 (E_RNA) where: Base-Base interactions energy: -573.292 where: short stacking energy: -238.104 Base-Backbone interact. energy: -0.953 local terms energy: -258.559763 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -69.665 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -825.510579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.510579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.149539 (E_RNA) where: Base-Base interactions energy: -569.618 where: short stacking energy: -238.156 Base-Backbone interact. energy: -0.604 local terms energy: -256.927644 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -79.823 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -767.731044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.731044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.374438 (E_RNA) where: Base-Base interactions energy: -537.707 where: short stacking energy: -221.718 Base-Backbone interact. energy: -1.524 local terms energy: -229.143384 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -68.469 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -726.507987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.507987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.768898 (E_RNA) where: Base-Base interactions energy: -496.103 where: short stacking energy: -213.803 Base-Backbone interact. energy: 0.158 local terms energy: -231.824511 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -663.719451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.719451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.591414 (E_RNA) where: Base-Base interactions energy: -448.460 where: short stacking energy: -191.916 Base-Backbone interact. energy: -0.835 local terms energy: -216.296225 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -55.101 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -669.546509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.546509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.122442 (E_RNA) where: Base-Base interactions energy: -456.981 where: short stacking energy: -201.399 Base-Backbone interact. energy: -0.694 local terms energy: -213.447891 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -62.312 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -636.486450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.486450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.886191 (E_RNA) where: Base-Base interactions energy: -430.427 where: short stacking energy: -172.130 Base-Backbone interact. energy: 1.505 local terms energy: -209.964905 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -639.362767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.362767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.320536 (E_RNA) where: Base-Base interactions energy: -442.545 where: short stacking energy: -178.378 Base-Backbone interact. energy: -1.245 local terms energy: -196.531356 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -582.416522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.416522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.158296 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -159.742 Base-Backbone interact. energy: 1.283 local terms energy: -185.362106 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -583.284012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.284012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.680550 (E_RNA) where: Base-Base interactions energy: -396.646 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.598 local terms energy: -187.436648 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -802.690807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.690807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.080327 (E_RNA) where: Base-Base interactions energy: -543.054 where: short stacking energy: -219.545 Base-Backbone interact. energy: -0.584 local terms energy: -260.442686 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -75.438 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -803.514276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.514276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.267515 (E_RNA) where: Base-Base interactions energy: -551.478 where: short stacking energy: -229.407 Base-Backbone interact. energy: -2.020 local terms energy: -251.769622 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -70.839 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -785.295329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.295329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.189364 (E_RNA) where: Base-Base interactions energy: -551.602 where: short stacking energy: -221.635 Base-Backbone interact. energy: -0.438 local terms energy: -234.148675 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -70.806 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -713.836352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.836352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.153226 (E_RNA) where: Base-Base interactions energy: -481.759 where: short stacking energy: -197.107 Base-Backbone interact. energy: -0.557 local terms energy: -233.837145 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -63.397 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -695.710846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.710846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.378024 (E_RNA) where: Base-Base interactions energy: -478.693 where: short stacking energy: -203.582 Base-Backbone interact. energy: 0.167 local terms energy: -217.851658 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -60.479 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -667.576187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.576187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.266491 (E_RNA) where: Base-Base interactions energy: -456.650 where: short stacking energy: -203.153 Base-Backbone interact. energy: -0.220 local terms energy: -212.396687 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -62.460 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -636.923860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.923860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.477968 (E_RNA) where: Base-Base interactions energy: -423.884 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.689 local terms energy: -215.904507 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -635.942288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.942288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.269845 (E_RNA) where: Base-Base interactions energy: -427.312 where: short stacking energy: -193.444 Base-Backbone interact. energy: -0.557 local terms energy: -209.400677 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -60.096 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -612.380110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.380110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.389983 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.422 local terms energy: -194.162867 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -588.570859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.570859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.313175 (E_RNA) where: Base-Base interactions energy: -401.815 where: short stacking energy: -176.951 Base-Backbone interact. energy: -1.168 local terms energy: -188.330440 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -809.457321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.457321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.971761 (E_RNA) where: Base-Base interactions energy: -558.106 where: short stacking energy: -223.367 Base-Backbone interact. energy: -1.941 local terms energy: -250.925359 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -69.074 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -793.366592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.366592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.069958 (E_RNA) where: Base-Base interactions energy: -552.474 where: short stacking energy: -221.652 Base-Backbone interact. energy: 0.470 local terms energy: -242.066087 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -73.261 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -787.922973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.922973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.806198 (E_RNA) where: Base-Base interactions energy: -552.589 where: short stacking energy: -228.518 Base-Backbone interact. energy: -0.388 local terms energy: -235.829656 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -71.723 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -715.816616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.816616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.354252 (E_RNA) where: Base-Base interactions energy: -475.018 where: short stacking energy: -195.367 Base-Backbone interact. energy: -0.567 local terms energy: -241.769775 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -64.381 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -720.839984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.839984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.660801 (E_RNA) where: Base-Base interactions energy: -477.906 where: short stacking energy: -206.491 Base-Backbone interact. energy: -2.821 local terms energy: -241.933748 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -61.634 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -652.476871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.476871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.728683 (E_RNA) where: Base-Base interactions energy: -429.986 where: short stacking energy: -197.597 Base-Backbone interact. energy: -0.473 local terms energy: -224.269727 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -59.344 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -636.627004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.627004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.291344 (E_RNA) where: Base-Base interactions energy: -429.310 where: short stacking energy: -182.121 Base-Backbone interact. energy: -1.083 local terms energy: -207.898678 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -52.869 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -645.539825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.539825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.733771 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -187.700 Base-Backbone interact. energy: -1.177 local terms energy: -219.141032 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -610.055266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.055266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.976306 (E_RNA) where: Base-Base interactions energy: -409.041 where: short stacking energy: -180.824 Base-Backbone interact. energy: -1.949 local terms energy: -199.986214 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -586.350139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.350139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.729979 (E_RNA) where: Base-Base interactions energy: -389.146 where: short stacking energy: -157.977 Base-Backbone interact. energy: 1.047 local terms energy: -201.630658 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -818.855283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.855283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.201531 (E_RNA) where: Base-Base interactions energy: -560.430 where: short stacking energy: -218.319 Base-Backbone interact. energy: -1.297 local terms energy: -258.475228 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -71.402 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -806.169726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.169726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.499287 (E_RNA) where: Base-Base interactions energy: -560.929 where: short stacking energy: -228.080 Base-Backbone interact. energy: 0.227 local terms energy: -246.797177 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -73.728 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -796.915271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.915271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.614384 (E_RNA) where: Base-Base interactions energy: -550.907 where: short stacking energy: -222.018 Base-Backbone interact. energy: -2.227 local terms energy: -247.480784 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -74.729 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -719.881473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.881473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.445645 (E_RNA) where: Base-Base interactions energy: -486.799 where: short stacking energy: -207.873 Base-Backbone interact. energy: 0.992 local terms energy: -234.638966 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -68.593 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -707.595340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.595340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.668965 (E_RNA) where: Base-Base interactions energy: -465.738 where: short stacking energy: -199.092 Base-Backbone interact. energy: 0.555 local terms energy: -243.485949 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -64.011 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -657.095037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.095037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.271122 (E_RNA) where: Base-Base interactions energy: -453.955 where: short stacking energy: -203.059 Base-Backbone interact. energy: -1.669 local terms energy: -203.647273 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -645.216975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.216975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.426682 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -189.135 Base-Backbone interact. energy: -0.321 local terms energy: -220.767633 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -616.406036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.406036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.603696 (E_RNA) where: Base-Base interactions energy: -416.455 where: short stacking energy: -181.556 Base-Backbone interact. energy: 6.211 local terms energy: -207.359506 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -603.205686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.205686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.479059 (E_RNA) where: Base-Base interactions energy: -386.327 where: short stacking energy: -162.476 Base-Backbone interact. energy: -1.059 local terms energy: -219.093183 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -597.471516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.471516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.278136 (E_RNA) where: Base-Base interactions energy: -420.039 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.562 local terms energy: -178.677383 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -834.863334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.863334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.359300 (E_RNA) where: Base-Base interactions energy: -568.218 where: short stacking energy: -232.734 Base-Backbone interact. energy: -0.988 local terms energy: -266.152730 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -42.255 tors. eta vs tors. theta energy: -75.960 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -818.753716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.753716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.109139 (E_RNA) where: Base-Base interactions energy: -550.594 where: short stacking energy: -233.089 Base-Backbone interact. energy: -1.775 local terms energy: -267.740919 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -76.276 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -769.312617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.312617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.799809 (E_RNA) where: Base-Base interactions energy: -530.116 where: short stacking energy: -224.243 Base-Backbone interact. energy: -0.930 local terms energy: -238.753602 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -63.300 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -721.228639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.228639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.477772 (E_RNA) where: Base-Base interactions energy: -483.296 where: short stacking energy: -208.275 Base-Backbone interact. energy: -1.659 local terms energy: -237.522921 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -65.958 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -694.469093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.469093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.437281 (E_RNA) where: Base-Base interactions energy: -471.415 where: short stacking energy: -200.677 Base-Backbone interact. energy: -0.721 local terms energy: -223.300771 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -678.786340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.786340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.644427 (E_RNA) where: Base-Base interactions energy: -459.440 where: short stacking energy: -195.865 Base-Backbone interact. energy: 0.166 local terms energy: -222.369864 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -632.257306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.257306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.227788 (E_RNA) where: Base-Base interactions energy: -430.560 where: short stacking energy: -183.387 Base-Backbone interact. energy: -1.056 local terms energy: -201.612649 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -58.900 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -604.161531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.161531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.705822 (E_RNA) where: Base-Base interactions energy: -409.489 where: short stacking energy: -190.827 Base-Backbone interact. energy: -0.129 local terms energy: -198.087862 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -60.065 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -595.396870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.396870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.402475 (E_RNA) where: Base-Base interactions energy: -399.075 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.689 local terms energy: -198.637684 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -596.611469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.611469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.148552 (E_RNA) where: Base-Base interactions energy: -411.000 where: short stacking energy: -170.613 Base-Backbone interact. energy: -1.051 local terms energy: -187.097520 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -812.586466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.586466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.005083 (E_RNA) where: Base-Base interactions energy: -554.825 where: short stacking energy: -229.677 Base-Backbone interact. energy: 0.919 local terms energy: -260.098876 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -77.803 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -798.235664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.235664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.538174 (E_RNA) where: Base-Base interactions energy: -557.130 where: short stacking energy: -235.390 Base-Backbone interact. energy: -0.585 local terms energy: -242.822998 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -71.120 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -783.369957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.369957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.411407 (E_RNA) where: Base-Base interactions energy: -543.799 where: short stacking energy: -218.345 Base-Backbone interact. energy: -0.990 local terms energy: -241.622147 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -62.788 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -715.641993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.641993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.194225 (E_RNA) where: Base-Base interactions energy: -492.057 where: short stacking energy: -216.134 Base-Backbone interact. energy: -0.555 local terms energy: -223.581381 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -63.435 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -702.932978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.932978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.981435 (E_RNA) where: Base-Base interactions energy: -482.260 where: short stacking energy: -198.282 Base-Backbone interact. energy: -0.759 local terms energy: -221.962358 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -661.930932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.930932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.584997 (E_RNA) where: Base-Base interactions energy: -443.043 where: short stacking energy: -200.495 Base-Backbone interact. energy: -1.468 local terms energy: -218.073470 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -59.576 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -634.657271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.657271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.137097 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -194.400 Base-Backbone interact. energy: -0.354 local terms energy: -221.360015 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -59.351 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -599.915105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.915105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.727289 (E_RNA) where: Base-Base interactions energy: -407.948 where: short stacking energy: -164.724 Base-Backbone interact. energy: -1.069 local terms energy: -192.710041 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -600.698819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.698819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.268087 (E_RNA) where: Base-Base interactions energy: -399.216 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.521 local terms energy: -202.531055 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -575.897247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.897247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958142 (E_RNA) where: Base-Base interactions energy: -378.154 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.624 local terms energy: -202.179766 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -53.411 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -819.557586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.557586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.099939 (E_RNA) where: Base-Base interactions energy: -560.486 where: short stacking energy: -231.915 Base-Backbone interact. energy: -0.190 local terms energy: -259.423888 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -77.125 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -803.844411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.844411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.966133 (E_RNA) where: Base-Base interactions energy: -556.829 where: short stacking energy: -238.606 Base-Backbone interact. energy: -0.064 local terms energy: -248.073580 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -797.391497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.391497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.511625 (E_RNA) where: Base-Base interactions energy: -555.955 where: short stacking energy: -232.518 Base-Backbone interact. energy: -1.562 local terms energy: -240.994892 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -70.544 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -710.595421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.595421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.623890 (E_RNA) where: Base-Base interactions energy: -472.778 where: short stacking energy: -197.633 Base-Backbone interact. energy: -0.374 local terms energy: -238.471404 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -61.786 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -677.798075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.798075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.461879 (E_RNA) where: Base-Base interactions energy: -449.033 where: short stacking energy: -186.329 Base-Backbone interact. energy: -0.563 local terms energy: -229.865318 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -60.570 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -671.179299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.179299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.734591 (E_RNA) where: Base-Base interactions energy: -443.591 where: short stacking energy: -187.164 Base-Backbone interact. energy: -0.212 local terms energy: -228.931387 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -621.797490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.797490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.281151 (E_RNA) where: Base-Base interactions energy: -423.929 where: short stacking energy: -170.996 Base-Backbone interact. energy: 0.206 local terms energy: -198.558221 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -621.246119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.246119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.700274 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -178.707 Base-Backbone interact. energy: 0.766 local terms energy: -201.574788 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -54.682 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -623.909943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.909943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.868019 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -182.580 Base-Backbone interact. energy: -0.781 local terms energy: -195.065862 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -573.834902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.834902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.544058 (E_RNA) where: Base-Base interactions energy: -400.124 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.600 local terms energy: -176.819936 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -825.379682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.379682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.379849 (E_RNA) where: Base-Base interactions energy: -566.742 where: short stacking energy: -227.602 Base-Backbone interact. energy: -0.068 local terms energy: -259.569416 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -72.980 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -806.863112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.863112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.467610 (E_RNA) where: Base-Base interactions energy: -552.535 where: short stacking energy: -234.525 Base-Backbone interact. energy: -0.007 local terms energy: -254.925902 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -78.143 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -783.144283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.144283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.582652 (E_RNA) where: Base-Base interactions energy: -537.630 where: short stacking energy: -229.615 Base-Backbone interact. energy: -0.412 local terms energy: -245.540759 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -71.022 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -710.569240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.569240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.544521 (E_RNA) where: Base-Base interactions energy: -475.459 where: short stacking energy: -200.939 Base-Backbone interact. energy: -1.724 local terms energy: -234.361485 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -690.186708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.186708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.664569 (E_RNA) where: Base-Base interactions energy: -454.052 where: short stacking energy: -196.596 Base-Backbone interact. energy: -0.825 local terms energy: -235.787304 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -66.270 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -673.029407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.029407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.591670 (E_RNA) where: Base-Base interactions energy: -449.260 where: short stacking energy: -193.920 Base-Backbone interact. energy: -1.650 local terms energy: -223.681585 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -58.062 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -640.011712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.011712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.130566 (E_RNA) where: Base-Base interactions energy: -428.917 where: short stacking energy: -192.211 Base-Backbone interact. energy: -0.180 local terms energy: -214.033756 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -58.337 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -636.909232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.909232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.226944 (E_RNA) where: Base-Base interactions energy: -416.906 where: short stacking energy: -178.666 Base-Backbone interact. energy: -0.870 local terms energy: -221.451438 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -57.945 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -596.414562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.414562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.274387 (E_RNA) where: Base-Base interactions energy: -399.384 where: short stacking energy: -167.503 Base-Backbone interact. energy: 0.584 local terms energy: -198.474322 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -594.826649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.826649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.098955 (E_RNA) where: Base-Base interactions energy: -402.815 where: short stacking energy: -186.063 Base-Backbone interact. energy: 0.930 local terms energy: -196.214265 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -53.228 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -822.660149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.660149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.014157 (E_RNA) where: Base-Base interactions energy: -569.002 where: short stacking energy: -227.546 Base-Backbone interact. energy: -0.506 local terms energy: -254.505708 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -57.716 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -73.953 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -798.920995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.920995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.670902 (E_RNA) where: Base-Base interactions energy: -552.898 where: short stacking energy: -234.785 Base-Backbone interact. energy: 0.262 local terms energy: -247.035231 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -76.026 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -775.036860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.036860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.118715 (E_RNA) where: Base-Base interactions energy: -530.639 where: short stacking energy: -225.893 Base-Backbone interact. energy: -0.791 local terms energy: -245.688729 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -68.511 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -765.883892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.883892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.584722 (E_RNA) where: Base-Base interactions energy: -521.968 where: short stacking energy: -223.936 Base-Backbone interact. energy: -1.106 local terms energy: -243.510016 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -65.003 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -681.265109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.265109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.609103 (E_RNA) where: Base-Base interactions energy: -439.698 where: short stacking energy: -191.218 Base-Backbone interact. energy: 0.221 local terms energy: -244.132493 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -58.865 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -694.881885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.881885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.992085 (E_RNA) where: Base-Base interactions energy: -476.789 where: short stacking energy: -194.628 Base-Backbone interact. energy: 0.795 local terms energy: -219.997960 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -58.933 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -651.540829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.540829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.942089 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -187.447 Base-Backbone interact. energy: 0.147 local terms energy: -219.975019 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -622.812652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.812652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.610450 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -190.303 Base-Backbone interact. energy: -0.978 local terms energy: -202.035502 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -59.272 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -607.039212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.039212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.586954 (E_RNA) where: Base-Base interactions energy: -397.481 where: short stacking energy: -189.362 Base-Backbone interact. energy: -0.441 local terms energy: -210.664670 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -58.545 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -590.740815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.740815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.147682 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -174.627 Base-Backbone interact. energy: -0.282 local terms energy: -191.509195 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -825.139985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.139985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.407666 (E_RNA) where: Base-Base interactions energy: -555.158 where: short stacking energy: -240.126 Base-Backbone interact. energy: -0.842 local terms energy: -270.407272 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -79.807 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -816.990923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.990923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.402519 (E_RNA) where: Base-Base interactions energy: -559.230 where: short stacking energy: -231.007 Base-Backbone interact. energy: -0.344 local terms energy: -257.828850 where: bonds (distance) C4'-P energy: -55.463 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -76.695 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -785.201083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.201083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.609791 (E_RNA) where: Base-Base interactions energy: -547.596 where: short stacking energy: -223.594 Base-Backbone interact. energy: 0.189 local terms energy: -239.202448 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -69.318 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -763.880708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.880708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.852064 (E_RNA) where: Base-Base interactions energy: -525.352 where: short stacking energy: -232.660 Base-Backbone interact. energy: -1.895 local terms energy: -238.605375 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -73.350 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -702.944078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.944078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.787443 (E_RNA) where: Base-Base interactions energy: -470.373 where: short stacking energy: -190.457 Base-Backbone interact. energy: -1.672 local terms energy: -231.743168 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -61.078 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -660.529715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.529715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.477714 (E_RNA) where: Base-Base interactions energy: -437.887 where: short stacking energy: -195.796 Base-Backbone interact. energy: -0.230 local terms energy: -223.360501 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -64.847 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -649.934016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.934016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.983357 (E_RNA) where: Base-Base interactions energy: -431.422 where: short stacking energy: -181.436 Base-Backbone interact. energy: -0.607 local terms energy: -219.954401 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -55.197 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -630.089656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.089656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.111759 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -190.472 Base-Backbone interact. energy: -0.247 local terms energy: -207.312753 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -54.660 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -638.378074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.378074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.067220 (E_RNA) where: Base-Base interactions energy: -436.270 where: short stacking energy: -184.747 Base-Backbone interact. energy: -0.072 local terms energy: -203.725487 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -59.553 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -583.838614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.838614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.205805 (E_RNA) where: Base-Base interactions energy: -398.228 where: short stacking energy: -172.700 Base-Backbone interact. energy: -1.483 local terms energy: -189.494973 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -822.076641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.076641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.496479 (E_RNA) where: Base-Base interactions energy: -565.355 where: short stacking energy: -250.590 Base-Backbone interact. energy: -1.450 local terms energy: -255.691951 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -75.594 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -780.431855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.431855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.180355 (E_RNA) where: Base-Base interactions energy: -536.652 where: short stacking energy: -216.634 Base-Backbone interact. energy: -1.088 local terms energy: -244.440217 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -70.861 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -785.212110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.212110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.209869 (E_RNA) where: Base-Base interactions energy: -551.260 where: short stacking energy: -229.649 Base-Backbone interact. energy: -0.498 local terms energy: -235.451576 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -70.895 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -769.428102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.428102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.382435 (E_RNA) where: Base-Base interactions energy: -529.103 where: short stacking energy: -210.548 Base-Backbone interact. energy: -0.333 local terms energy: -241.945801 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -68.955 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -708.252468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.252468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.235753 (E_RNA) where: Base-Base interactions energy: -487.138 where: short stacking energy: -201.285 Base-Backbone interact. energy: 0.830 local terms energy: -222.928225 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -64.941 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -670.571420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.571420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.331759 (E_RNA) where: Base-Base interactions energy: -452.555 where: short stacking energy: -196.656 Base-Backbone interact. energy: -1.671 local terms energy: -218.106167 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -61.363 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -638.242834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.242834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.346518 (E_RNA) where: Base-Base interactions energy: -433.890 where: short stacking energy: -185.630 Base-Backbone interact. energy: -0.532 local terms energy: -204.924338 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -623.563849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.563849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.911448 (E_RNA) where: Base-Base interactions energy: -410.533 where: short stacking energy: -184.111 Base-Backbone interact. energy: -0.118 local terms energy: -213.260682 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -55.857 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -597.847626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.847626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.770792 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -162.573 Base-Backbone interact. energy: 1.608 local terms energy: -194.043028 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -579.844021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.844021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.990250 (E_RNA) where: Base-Base interactions energy: -383.631 where: short stacking energy: -186.334 Base-Backbone interact. energy: -0.328 local terms energy: -201.031194 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -60.818 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -830.023112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.023112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.119754 (E_RNA) where: Base-Base interactions energy: -575.071 where: short stacking energy: -244.743 Base-Backbone interact. energy: 0.670 local terms energy: -259.719134 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -38.803 tors. eta vs tors. theta energy: -73.157 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -781.968890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.968890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.992512 (E_RNA) where: Base-Base interactions energy: -540.341 where: short stacking energy: -224.942 Base-Backbone interact. energy: -0.135 local terms energy: -242.517007 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -800.951531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.951531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.758027 (E_RNA) where: Base-Base interactions energy: -551.945 where: short stacking energy: -236.356 Base-Backbone interact. energy: -0.457 local terms energy: -251.355968 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -73.857 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -775.550281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.550281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.235481 (E_RNA) where: Base-Base interactions energy: -527.982 where: short stacking energy: -228.244 Base-Backbone interact. energy: -0.676 local terms energy: -249.577852 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -78.548 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -683.339776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.339776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.453272 (E_RNA) where: Base-Base interactions energy: -470.489 where: short stacking energy: -213.379 Base-Backbone interact. energy: -0.114 local terms energy: -214.850402 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -63.190 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -695.774915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.774915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.836243 (E_RNA) where: Base-Base interactions energy: -483.005 where: short stacking energy: -213.689 Base-Backbone interact. energy: 0.567 local terms energy: -215.397704 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -66.562 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -655.605672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.605672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.704078 (E_RNA) where: Base-Base interactions energy: -444.020 where: short stacking energy: -205.414 Base-Backbone interact. energy: 0.993 local terms energy: -214.677545 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -59.968 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -605.445176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.445176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.896997 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.317 local terms energy: -203.685216 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -613.596023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.596023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.126088 (E_RNA) where: Base-Base interactions energy: -397.439 where: short stacking energy: -166.319 Base-Backbone interact. energy: 0.254 local terms energy: -217.941107 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -56.657 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -572.958440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.958440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.343721 (E_RNA) where: Base-Base interactions energy: -387.024 where: short stacking energy: -163.076 Base-Backbone interact. energy: -1.368 local terms energy: -190.951524 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -831.980572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.980572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.649189 (E_RNA) where: Base-Base interactions energy: -565.183 where: short stacking energy: -227.820 Base-Backbone interact. energy: -0.128 local terms energy: -269.338618 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -77.873 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -797.881955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.881955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.697635 (E_RNA) where: Base-Base interactions energy: -534.004 where: short stacking energy: -234.287 Base-Backbone interact. energy: 1.242 local terms energy: -265.935618 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -72.216 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -773.254180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.254180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.789413 (E_RNA) where: Base-Base interactions energy: -529.703 where: short stacking energy: -224.932 Base-Backbone interact. energy: -0.230 local terms energy: -244.855962 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -63.753 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -752.293764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.293764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.800349 (E_RNA) where: Base-Base interactions energy: -519.788 where: short stacking energy: -226.233 Base-Backbone interact. energy: -1.159 local terms energy: -231.853364 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -67.928 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -672.498707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.498707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.347767 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -197.683 Base-Backbone interact. energy: -0.332 local terms energy: -234.619135 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -59.311 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -669.760245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.760245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.628895 (E_RNA) where: Base-Base interactions energy: -442.790 where: short stacking energy: -199.213 Base-Backbone interact. energy: -0.347 local terms energy: -227.491567 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -61.106 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -640.375559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.375559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.473310 (E_RNA) where: Base-Base interactions energy: -419.574 where: short stacking energy: -188.064 Base-Backbone interact. energy: 0.249 local terms energy: -223.148310 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -57.952 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -607.548808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.548808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.332893 (E_RNA) where: Base-Base interactions energy: -416.157 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.631 local terms energy: -191.545031 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -596.975446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.975446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.813202 (E_RNA) where: Base-Base interactions energy: -411.000 where: short stacking energy: -171.305 Base-Backbone interact. energy: -1.569 local terms energy: -190.244174 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 5.838 (S_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: 209 Temperature: 1.350000 Total energy: -561.372078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.372078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.944926 (E_RNA) where: Base-Base interactions energy: -382.722 where: short stacking energy: -161.850 Base-Backbone interact. energy: -2.647 local terms energy: -178.576480 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -830.603423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.603423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.903745 (E_RNA) where: Base-Base interactions energy: -573.476 where: short stacking energy: -240.712 Base-Backbone interact. energy: -0.662 local terms energy: -259.765383 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -69.296 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -813.907208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.907208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.093401 (E_RNA) where: Base-Base interactions energy: -537.772 where: short stacking energy: -231.914 Base-Backbone interact. energy: -1.039 local terms energy: -276.282350 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -74.806 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -770.010488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.010488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.039865 (E_RNA) where: Base-Base interactions energy: -524.173 where: short stacking energy: -208.406 Base-Backbone interact. energy: -0.840 local terms energy: -247.026720 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -65.725 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -740.076983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.076983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.825720 (E_RNA) where: Base-Base interactions energy: -506.707 where: short stacking energy: -211.110 Base-Backbone interact. energy: -2.616 local terms energy: -231.502240 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -67.572 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -677.818926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.818926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.876311 (E_RNA) where: Base-Base interactions energy: -445.834 where: short stacking energy: -185.373 Base-Backbone interact. energy: -0.672 local terms energy: -233.370028 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -670.181419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.181419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.985191 (E_RNA) where: Base-Base interactions energy: -440.762 where: short stacking energy: -176.283 Base-Backbone interact. energy: 0.937 local terms energy: -231.160404 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -54.743 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -626.943345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.943345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.825969 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -178.902 Base-Backbone interact. energy: -1.000 local terms energy: -212.488084 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -624.788860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.788860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.498751 (E_RNA) where: Base-Base interactions energy: -407.158 where: short stacking energy: -168.248 Base-Backbone interact. energy: -1.179 local terms energy: -217.161456 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -53.839 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -597.514134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.514134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.480219 (E_RNA) where: Base-Base interactions energy: -384.496 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.369 local terms energy: -215.615482 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -58.206 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -565.892072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.892072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.263870 (E_RNA) where: Base-Base interactions energy: -383.090 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.683 local terms energy: -184.491200 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -816.525497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.525497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.730951 (E_RNA) where: Base-Base interactions energy: -553.543 where: short stacking energy: -241.006 Base-Backbone interact. energy: -0.291 local terms energy: -266.897045 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -66.934 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -789.587939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.587939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.305986 (E_RNA) where: Base-Base interactions energy: -543.827 where: short stacking energy: -229.258 Base-Backbone interact. energy: -0.168 local terms energy: -247.311230 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -68.447 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -802.287333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.287333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.278455 (E_RNA) where: Base-Base interactions energy: -553.329 where: short stacking energy: -226.409 Base-Backbone interact. energy: 2.069 local terms energy: -253.018342 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -72.864 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -753.453510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.453510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.270151 (E_RNA) where: Base-Base interactions energy: -510.965 where: short stacking energy: -211.525 Base-Backbone interact. energy: -0.926 local terms energy: -243.379034 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -71.008 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -671.525185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.525185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.641917 (E_RNA) where: Base-Base interactions energy: -456.018 where: short stacking energy: -201.777 Base-Backbone interact. energy: -0.013 local terms energy: -218.610857 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -62.114 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -669.058682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.058682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.718283 (E_RNA) where: Base-Base interactions energy: -451.786 where: short stacking energy: -196.661 Base-Backbone interact. energy: -1.004 local terms energy: -217.928766 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -62.774 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -655.190948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.190948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.254720 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.392 local terms energy: -229.966815 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -55.790 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -596.103537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.103537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.491430 (E_RNA) where: Base-Base interactions energy: -405.568 where: short stacking energy: -176.224 Base-Backbone interact. energy: -2.016 local terms energy: -190.907382 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -614.758956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.758956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.561907 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -180.826 Base-Backbone interact. energy: 1.554 local terms energy: -195.235915 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -582.152828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.152828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.150477 (E_RNA) where: Base-Base interactions energy: -415.535 where: short stacking energy: -177.964 Base-Backbone interact. energy: 0.333 local terms energy: -167.948654 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -823.346283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.346283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.258813 (E_RNA) where: Base-Base interactions energy: -570.159 where: short stacking energy: -233.987 Base-Backbone interact. energy: -0.508 local terms energy: -254.592130 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -74.164 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -801.227599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.227599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.463586 (E_RNA) where: Base-Base interactions energy: -549.232 where: short stacking energy: -228.094 Base-Backbone interact. energy: -0.170 local terms energy: -252.061297 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -69.389 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -800.066015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.066015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.231993 (E_RNA) where: Base-Base interactions energy: -558.918 where: short stacking energy: -247.207 Base-Backbone interact. energy: -2.060 local terms energy: -241.254145 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -74.166 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -765.988787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.988787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.712192 (E_RNA) where: Base-Base interactions energy: -536.734 where: short stacking energy: -221.242 Base-Backbone interact. energy: -1.610 local terms energy: -229.367710 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -66.387 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -661.524024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.524024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.247583 (E_RNA) where: Base-Base interactions energy: -429.303 where: short stacking energy: -191.901 Base-Backbone interact. energy: 0.786 local terms energy: -235.730633 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -55.368 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -658.182134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.182134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.119147 (E_RNA) where: Base-Base interactions energy: -443.346 where: short stacking energy: -199.226 Base-Backbone interact. energy: -0.325 local terms energy: -217.448674 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -63.418 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -634.759113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.759113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.576670 (E_RNA) where: Base-Base interactions energy: -417.999 where: short stacking energy: -180.667 Base-Backbone interact. energy: -0.662 local terms energy: -218.916509 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -58.713 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -621.656432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.656432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.981986 (E_RNA) where: Base-Base interactions energy: -416.581 where: short stacking energy: -178.429 Base-Backbone interact. energy: -0.252 local terms energy: -207.149599 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -604.982505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.982505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.201022 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -188.884 Base-Backbone interact. energy: -1.044 local terms energy: -191.843926 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -56.769 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -569.917240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.917240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.935215 (E_RNA) where: Base-Base interactions energy: -389.106 where: short stacking energy: -165.342 Base-Backbone interact. energy: 0.093 local terms energy: -188.922276 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -815.482589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.482589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.590299 (E_RNA) where: Base-Base interactions energy: -567.799 where: short stacking energy: -223.588 Base-Backbone interact. energy: -0.812 local terms energy: -248.979601 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -71.491 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -801.922170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.922170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.375811 (E_RNA) where: Base-Base interactions energy: -547.440 where: short stacking energy: -231.338 Base-Backbone interact. energy: -0.739 local terms energy: -254.196967 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -71.932 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -763.234636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.234636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.837389 (E_RNA) where: Base-Base interactions energy: -516.355 where: short stacking energy: -219.151 Base-Backbone interact. energy: -0.458 local terms energy: -247.024416 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -71.213 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -773.545967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.545967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.694607 (E_RNA) where: Base-Base interactions energy: -528.419 where: short stacking energy: -222.579 Base-Backbone interact. energy: -0.709 local terms energy: -245.567388 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -71.014 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -678.728137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.728137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.786908 (E_RNA) where: Base-Base interactions energy: -457.984 where: short stacking energy: -204.307 Base-Backbone interact. energy: -0.279 local terms energy: -221.523369 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -55.192 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -658.936634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.936634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.121122 (E_RNA) where: Base-Base interactions energy: -430.247 where: short stacking energy: -182.497 Base-Backbone interact. energy: -2.009 local terms energy: -228.865456 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -63.758 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -640.790761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.790761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.442935 (E_RNA) where: Base-Base interactions energy: -430.921 where: short stacking energy: -175.912 Base-Backbone interact. energy: -0.514 local terms energy: -213.008323 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -631.093174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.093174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.596041 (E_RNA) where: Base-Base interactions energy: -413.782 where: short stacking energy: -174.933 Base-Backbone interact. energy: -0.273 local terms energy: -217.541200 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -603.074847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.074847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.390934 (E_RNA) where: Base-Base interactions energy: -417.263 where: short stacking energy: -191.231 Base-Backbone interact. energy: -0.385 local terms energy: -186.743049 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -54.662 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -590.439770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.439770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.572808 (E_RNA) where: Base-Base interactions energy: -401.626 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.324 local terms energy: -190.623163 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -820.964535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.964535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.705281 (E_RNA) where: Base-Base interactions energy: -555.106 where: short stacking energy: -249.617 Base-Backbone interact. energy: -0.659 local terms energy: -266.940716 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -77.275 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -803.108892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.108892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.961761 (E_RNA) where: Base-Base interactions energy: -555.397 where: short stacking energy: -233.519 Base-Backbone interact. energy: -1.083 local terms energy: -247.481603 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -75.791 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -780.819465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.819465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.302432 (E_RNA) where: Base-Base interactions energy: -539.245 where: short stacking energy: -223.682 Base-Backbone interact. energy: -0.499 local terms energy: -242.559034 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -70.519 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -770.666043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.666043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.250468 (E_RNA) where: Base-Base interactions energy: -535.400 where: short stacking energy: -219.822 Base-Backbone interact. energy: -1.349 local terms energy: -234.500925 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -68.552 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -672.479672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.479672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.122573 (E_RNA) where: Base-Base interactions energy: -460.068 where: short stacking energy: -187.709 Base-Backbone interact. energy: -0.445 local terms energy: -215.609421 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -62.259 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -672.366766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.366766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.777695 (E_RNA) where: Base-Base interactions energy: -445.061 where: short stacking energy: -200.131 Base-Backbone interact. energy: -0.943 local terms energy: -229.774170 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -63.773 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -643.216769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.216769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.644625 (E_RNA) where: Base-Base interactions energy: -443.725 where: short stacking energy: -197.260 Base-Backbone interact. energy: -0.189 local terms energy: -199.730643 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -636.673966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.673966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.944805 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -177.655 Base-Backbone interact. energy: -0.852 local terms energy: -217.446865 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -55.660 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -600.657729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.657729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.700934 (E_RNA) where: Base-Base interactions energy: -411.355 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.606 local terms energy: -189.739590 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -576.373386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.373386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.131139 (E_RNA) where: Base-Base interactions energy: -406.080 where: short stacking energy: -177.659 Base-Backbone interact. energy: -0.988 local terms energy: -170.063437 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -805.179553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.179553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.622011 (E_RNA) where: Base-Base interactions energy: -545.990 where: short stacking energy: -225.001 Base-Backbone interact. energy: -0.484 local terms energy: -260.147523 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -69.912 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -801.697476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.697476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.499802 (E_RNA) where: Base-Base interactions energy: -550.765 where: short stacking energy: -230.298 Base-Backbone interact. energy: -0.524 local terms energy: -252.211097 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -65.583 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -764.137005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.137005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.594704 (E_RNA) where: Base-Base interactions energy: -532.281 where: short stacking energy: -208.454 Base-Backbone interact. energy: 0.885 local terms energy: -235.198589 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -64.466 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -774.547452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.547452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.466177 (E_RNA) where: Base-Base interactions energy: -541.915 where: short stacking energy: -227.550 Base-Backbone interact. energy: 2.390 local terms energy: -235.940766 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -67.700 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -671.837237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.837237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.987765 (E_RNA) where: Base-Base interactions energy: -450.879 where: short stacking energy: -184.500 Base-Backbone interact. energy: -1.854 local terms energy: -221.254028 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -60.443 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -670.571403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.571403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.004042 (E_RNA) where: Base-Base interactions energy: -466.919 where: short stacking energy: -214.099 Base-Backbone interact. energy: 1.211 local terms energy: -206.295517 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -62.408 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -646.811730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.811730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.799052 (E_RNA) where: Base-Base interactions energy: -431.991 where: short stacking energy: -178.793 Base-Backbone interact. energy: -0.017 local terms energy: -217.791017 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -56.582 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -634.954223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.954223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.327267 (E_RNA) where: Base-Base interactions energy: -450.302 where: short stacking energy: -190.203 Base-Backbone interact. energy: 0.887 local terms energy: -188.911885 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -56.837 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -618.793526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.793526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.338847 (E_RNA) where: Base-Base interactions energy: -424.217 where: short stacking energy: -184.370 Base-Backbone interact. energy: -0.284 local terms energy: -194.838476 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -55.509 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -582.253677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.253677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.786846 (E_RNA) where: Base-Base interactions energy: -400.516 where: short stacking energy: -172.291 Base-Backbone interact. energy: 1.353 local terms energy: -186.623672 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -821.565099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.565099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.203786 (E_RNA) where: Base-Base interactions energy: -568.974 where: short stacking energy: -240.177 Base-Backbone interact. energy: -0.635 local terms energy: -253.594386 where: bonds (distance) C4'-P energy: -53.465 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -72.710 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -807.062144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.062144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.240574 (E_RNA) where: Base-Base interactions energy: -555.285 where: short stacking energy: -230.455 Base-Backbone interact. energy: -0.211 local terms energy: -252.745390 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -73.397 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -790.862190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.862190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.963238 (E_RNA) where: Base-Base interactions energy: -544.560 where: short stacking energy: -213.720 Base-Backbone interact. energy: -2.650 local terms energy: -244.753251 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -756.482074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.482074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.518657 (E_RNA) where: Base-Base interactions energy: -529.971 where: short stacking energy: -225.069 Base-Backbone interact. energy: -0.516 local terms energy: -227.031504 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -69.690 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -670.519015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.519015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.947650 (E_RNA) where: Base-Base interactions energy: -459.548 where: short stacking energy: -207.769 Base-Backbone interact. energy: -0.334 local terms energy: -213.065120 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -65.685 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -692.127455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.127455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.872892 (E_RNA) where: Base-Base interactions energy: -456.187 where: short stacking energy: -179.322 Base-Backbone interact. energy: -0.240 local terms energy: -238.445993 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -63.983 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -648.481270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.481270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.999803 (E_RNA) where: Base-Base interactions energy: -438.776 where: short stacking energy: -186.711 Base-Backbone interact. energy: -0.159 local terms energy: -211.064625 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -54.269 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -631.559160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.559160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.980841 (E_RNA) where: Base-Base interactions energy: -427.674 where: short stacking energy: -181.352 Base-Backbone interact. energy: -0.120 local terms energy: -207.186500 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -606.556466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.556466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.442479 (E_RNA) where: Base-Base interactions energy: -416.910 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.713 local terms energy: -189.818949 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -592.447746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.447746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.066051 (E_RNA) where: Base-Base interactions energy: -397.459 where: short stacking energy: -172.597 Base-Backbone interact. energy: -1.326 local terms energy: -197.280961 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -826.286039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.286039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.261292 (E_RNA) where: Base-Base interactions energy: -570.418 where: short stacking energy: -240.560 Base-Backbone interact. energy: -0.233 local terms energy: -258.610548 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -75.917 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -801.612252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.612252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.186196 (E_RNA) where: Base-Base interactions energy: -551.578 where: short stacking energy: -223.207 Base-Backbone interact. energy: -0.850 local terms energy: -250.758137 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -70.576 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -786.416014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.416014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.633350 (E_RNA) where: Base-Base interactions energy: -547.874 where: short stacking energy: -232.731 Base-Backbone interact. energy: 0.799 local terms energy: -240.559072 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -75.349 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -757.963666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.963666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.892068 (E_RNA) where: Base-Base interactions energy: -522.678 where: short stacking energy: -226.404 Base-Backbone interact. energy: 1.049 local terms energy: -237.262963 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -74.721 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -674.901734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.901734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.060073 (E_RNA) where: Base-Base interactions energy: -468.811 where: short stacking energy: -200.163 Base-Backbone interact. energy: -1.037 local terms energy: -208.211381 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -56.056 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -679.756887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.756887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.665056 (E_RNA) where: Base-Base interactions energy: -451.989 where: short stacking energy: -198.849 Base-Backbone interact. energy: -0.156 local terms energy: -230.520361 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -64.101 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -629.272088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.272088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.139682 (E_RNA) where: Base-Base interactions energy: -396.350 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.088 local terms energy: -234.701382 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -60.802 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -623.215897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.215897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.778705 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -180.740 Base-Backbone interact. energy: -0.648 local terms energy: -219.733050 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -59.907 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -582.340795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.340795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.684471 (E_RNA) where: Base-Base interactions energy: -382.088 where: short stacking energy: -177.104 Base-Backbone interact. energy: 1.543 local terms energy: -205.140049 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -57.083 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -582.869079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.869079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.604952 (E_RNA) where: Base-Base interactions energy: -387.397 where: short stacking energy: -179.154 Base-Backbone interact. energy: -1.310 local terms energy: -196.897205 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -53.654 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -832.670809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.670809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.713126 (E_RNA) where: Base-Base interactions energy: -568.823 where: short stacking energy: -242.053 Base-Backbone interact. energy: -0.526 local terms energy: -266.363959 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -74.123 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -802.267973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.267973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.790925 (E_RNA) where: Base-Base interactions energy: -543.356 where: short stacking energy: -233.055 Base-Backbone interact. energy: -0.309 local terms energy: -260.125175 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -74.721 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -779.394220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.394220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.120749 (E_RNA) where: Base-Base interactions energy: -546.488 where: short stacking energy: -233.799 Base-Backbone interact. energy: -0.408 local terms energy: -234.224435 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -70.052 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -751.532589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.532589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.662270 (E_RNA) where: Base-Base interactions energy: -519.644 where: short stacking energy: -208.583 Base-Backbone interact. energy: -1.236 local terms energy: -232.782421 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -62.311 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -692.092031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.092031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.728824 (E_RNA) where: Base-Base interactions energy: -452.978 where: short stacking energy: -198.240 Base-Backbone interact. energy: -1.525 local terms energy: -240.226224 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -63.470 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -674.271581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.271581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.806189 (E_RNA) where: Base-Base interactions energy: -461.685 where: short stacking energy: -206.357 Base-Backbone interact. energy: 1.193 local terms energy: -215.313960 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -61.439 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -626.696472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.696472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.107517 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -190.715 Base-Backbone interact. energy: -1.036 local terms energy: -212.925010 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -600.894684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.894684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.853109 (E_RNA) where: Base-Base interactions energy: -418.536 where: short stacking energy: -165.179 Base-Backbone interact. energy: 0.605 local terms energy: -187.922295 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 4.958 (S_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: 218 Temperature: 1.300000 Total energy: -593.377443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.377443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.499086 (E_RNA) where: Base-Base interactions energy: -405.596 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.488 local terms energy: -191.414685 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -604.219128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.219128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.883274 (E_RNA) where: Base-Base interactions energy: -415.907 where: short stacking energy: -181.117 Base-Backbone interact. energy: 0.124 local terms energy: -190.100259 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -820.748247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.748247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.256788 (E_RNA) where: Base-Base interactions energy: -560.560 where: short stacking energy: -233.586 Base-Backbone interact. energy: -1.345 local terms energy: -260.351740 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -72.581 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -806.261502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.261502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.618476 (E_RNA) where: Base-Base interactions energy: -543.586 where: short stacking energy: -231.661 Base-Backbone interact. energy: -0.095 local terms energy: -263.937210 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -71.379 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -775.643694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.643694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.552348 (E_RNA) where: Base-Base interactions energy: -529.366 where: short stacking energy: -226.588 Base-Backbone interact. energy: -0.432 local terms energy: -249.754639 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -73.789 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -720.899435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.899435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.890398 (E_RNA) where: Base-Base interactions energy: -478.310 where: short stacking energy: -203.155 Base-Backbone interact. energy: 1.069 local terms energy: -244.650237 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -55.966 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -715.187296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.187296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.390502 (E_RNA) where: Base-Base interactions energy: -485.473 where: short stacking energy: -223.077 Base-Backbone interact. energy: -0.176 local terms energy: -231.740954 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -69.512 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -674.296974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.296974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.242624 (E_RNA) where: Base-Base interactions energy: -446.791 where: short stacking energy: -183.801 Base-Backbone interact. energy: -1.906 local terms energy: -227.545585 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -627.812017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.812017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.917372 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -179.682 Base-Backbone interact. energy: -1.244 local terms energy: -215.046354 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -54.436 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -626.563482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.563482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.566526 (E_RNA) where: Base-Base interactions energy: -449.573 where: short stacking energy: -187.128 Base-Backbone interact. energy: 1.354 local terms energy: -181.347843 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -628.540915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.540915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.554488 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -184.209 Base-Backbone interact. energy: -0.099 local terms energy: -211.751148 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -590.592312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.592312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.804660 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -176.045 Base-Backbone interact. energy: -0.021 local terms energy: -196.746410 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -54.604 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -811.935675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.935675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.490479 (E_RNA) where: Base-Base interactions energy: -559.125 where: short stacking energy: -235.637 Base-Backbone interact. energy: -0.389 local terms energy: -252.976402 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -76.747 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -804.337611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.337611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.093170 (E_RNA) where: Base-Base interactions energy: -564.368 where: short stacking energy: -238.848 Base-Backbone interact. energy: -0.414 local terms energy: -241.310951 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -70.374 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -777.521530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.521530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.689377 (E_RNA) where: Base-Base interactions energy: -543.229 where: short stacking energy: -224.186 Base-Backbone interact. energy: -2.680 local terms energy: -233.781024 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -68.436 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -704.789814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.789814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.977232 (E_RNA) where: Base-Base interactions energy: -477.202 where: short stacking energy: -199.713 Base-Backbone interact. energy: 1.517 local terms energy: -231.292048 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -60.749 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -704.573559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.573559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.560892 (E_RNA) where: Base-Base interactions energy: -465.577 where: short stacking energy: -201.961 Base-Backbone interact. energy: -2.105 local terms energy: -238.878782 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -61.473 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -649.481358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.481358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.344279 (E_RNA) where: Base-Base interactions energy: -444.304 where: short stacking energy: -202.157 Base-Backbone interact. energy: -0.636 local terms energy: -207.403976 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -55.813 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -644.483263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.483263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.216222 (E_RNA) where: Base-Base interactions energy: -440.293 where: short stacking energy: -189.658 Base-Backbone interact. energy: 1.886 local terms energy: -207.809640 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -58.636 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -610.153669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.153669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.163439 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -183.753 Base-Backbone interact. energy: -0.010 local terms energy: -201.554694 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -613.053839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.053839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.533268 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -182.035 Base-Backbone interact. energy: -0.563 local terms energy: -192.227047 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -588.311379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.311379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.662942 (E_RNA) where: Base-Base interactions energy: -407.927 where: short stacking energy: -173.666 Base-Backbone interact. energy: -0.233 local terms energy: -181.502402 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -55.588 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -802.005671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.005671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.799753 (E_RNA) where: Base-Base interactions energy: -555.319 where: short stacking energy: -232.957 Base-Backbone interact. energy: 0.606 local terms energy: -248.087028 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -69.371 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -797.259716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.259716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.163293 (E_RNA) where: Base-Base interactions energy: -537.219 where: short stacking energy: -224.135 Base-Backbone interact. energy: -0.460 local terms energy: -261.484112 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -80.001 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -803.704719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.704719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.763922 (E_RNA) where: Base-Base interactions energy: -552.712 where: short stacking energy: -220.625 Base-Backbone interact. energy: -0.792 local terms energy: -251.259666 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -67.875 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -701.745550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.745550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.204694 (E_RNA) where: Base-Base interactions energy: -466.317 where: short stacking energy: -212.308 Base-Backbone interact. energy: -0.462 local terms energy: -237.425698 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -65.759 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -678.799080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.799080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.588411 (E_RNA) where: Base-Base interactions energy: -465.448 where: short stacking energy: -194.108 Base-Backbone interact. energy: -0.411 local terms energy: -214.729914 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -57.510 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -652.295974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.295974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.850642 (E_RNA) where: Base-Base interactions energy: -439.982 where: short stacking energy: -177.422 Base-Backbone interact. energy: 1.255 local terms energy: -216.124198 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -636.129519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.129519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.002882 (E_RNA) where: Base-Base interactions energy: -430.742 where: short stacking energy: -179.894 Base-Backbone interact. energy: 2.215 local terms energy: -208.476269 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -55.613 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -611.124116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.124116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.020377 (E_RNA) where: Base-Base interactions energy: -419.108 where: short stacking energy: -176.727 Base-Backbone interact. energy: 1.328 local terms energy: -195.240336 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -55.378 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -601.572625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.572625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.732619 (E_RNA) where: Base-Base interactions energy: -406.233 where: short stacking energy: -162.015 Base-Backbone interact. energy: -1.219 local terms energy: -197.280664 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -583.424179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.424179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.132985 (E_RNA) where: Base-Base interactions energy: -402.935 where: short stacking energy: -185.450 Base-Backbone interact. energy: 1.760 local terms energy: -185.957536 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -54.522 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -811.247947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.247947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.284452 (E_RNA) where: Base-Base interactions energy: -564.598 where: short stacking energy: -244.378 Base-Backbone interact. energy: -0.656 local terms energy: -248.030647 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -77.416 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -803.982519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.982519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.093740 (E_RNA) where: Base-Base interactions energy: -558.671 where: short stacking energy: -235.313 Base-Backbone interact. energy: -1.039 local terms energy: -246.383504 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -77.017 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -797.547789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.547789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.998656 (E_RNA) where: Base-Base interactions energy: -558.932 where: short stacking energy: -218.777 Base-Backbone interact. energy: -0.352 local terms energy: -239.714655 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -68.760 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -691.717361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.717361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.869576 (E_RNA) where: Base-Base interactions energy: -462.210 where: short stacking energy: -191.639 Base-Backbone interact. energy: 2.337 local terms energy: -233.996735 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -61.164 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -698.855819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.855819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.895604 (E_RNA) where: Base-Base interactions energy: -466.879 where: short stacking energy: -190.294 Base-Backbone interact. energy: -1.429 local terms energy: -235.587756 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -59.632 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -650.420588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.420588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.042137 (E_RNA) where: Base-Base interactions energy: -428.758 where: short stacking energy: -187.474 Base-Backbone interact. energy: -0.344 local terms energy: -221.939637 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -59.444 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -627.028004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.028004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.814569 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -185.350 Base-Backbone interact. energy: -1.835 local terms energy: -206.297308 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -54.849 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -605.177855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.177855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.626288 (E_RNA) where: Base-Base interactions energy: -410.319 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.748 local terms energy: -196.558754 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -620.888781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.888781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.609364 (E_RNA) where: Base-Base interactions energy: -405.969 where: short stacking energy: -176.213 Base-Backbone interact. energy: -0.765 local terms energy: -215.875360 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -58.983 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -605.910570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.910570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.080050 (E_RNA) where: Base-Base interactions energy: -407.406 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.766 local terms energy: -198.908275 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -813.642164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.642164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.124902 (E_RNA) where: Base-Base interactions energy: -546.345 where: short stacking energy: -230.280 Base-Backbone interact. energy: -0.951 local terms energy: -267.829696 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -78.047 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -804.419190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.419190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.495523 (E_RNA) where: Base-Base interactions energy: -546.050 where: short stacking energy: -242.154 Base-Backbone interact. energy: 0.919 local terms energy: -261.363868 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -77.208 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -776.965081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.965081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.975884 (E_RNA) where: Base-Base interactions energy: -537.414 where: short stacking energy: -229.328 Base-Backbone interact. energy: -1.605 local terms energy: -240.957432 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -72.286 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -717.497681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.497681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.729989 (E_RNA) where: Base-Base interactions energy: -479.392 where: short stacking energy: -211.267 Base-Backbone interact. energy: -1.239 local terms energy: -238.099372 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -62.970 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -681.021911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.021911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.390368 (E_RNA) where: Base-Base interactions energy: -449.229 where: short stacking energy: -219.930 Base-Backbone interact. energy: -0.285 local terms energy: -233.876716 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -61.577 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -669.295244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.295244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.665410 (E_RNA) where: Base-Base interactions energy: -463.228 where: short stacking energy: -180.615 Base-Backbone interact. energy: 1.214 local terms energy: -208.651680 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -637.180187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.180187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.785116 (E_RNA) where: Base-Base interactions energy: -427.545 where: short stacking energy: -186.864 Base-Backbone interact. energy: -0.885 local terms energy: -210.354972 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -630.795764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.795764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.133356 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -188.322 Base-Backbone interact. energy: -0.432 local terms energy: -201.420612 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -602.877795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.877795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.375985 (E_RNA) where: Base-Base interactions energy: -412.565 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.526 local terms energy: -190.284702 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -615.860499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.860499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.839786 (E_RNA) where: Base-Base interactions energy: -413.753 where: short stacking energy: -183.758 Base-Backbone interact. energy: 2.753 local terms energy: -206.839972 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -53.425 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -824.500506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.500506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.733337 (E_RNA) where: Base-Base interactions energy: -572.761 where: short stacking energy: -250.645 Base-Backbone interact. energy: -0.183 local terms energy: -253.789680 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -76.772 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -803.901721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.901721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.441482 (E_RNA) where: Base-Base interactions energy: -561.217 where: short stacking energy: -235.300 Base-Backbone interact. energy: -1.850 local terms energy: -244.374157 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -75.095 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -774.337161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.337161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.004732 (E_RNA) where: Base-Base interactions energy: -528.475 where: short stacking energy: -227.528 Base-Backbone interact. energy: -0.360 local terms energy: -246.169676 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -75.528 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -730.232422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.232422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.409345 (E_RNA) where: Base-Base interactions energy: -503.172 where: short stacking energy: -226.034 Base-Backbone interact. energy: -0.709 local terms energy: -228.528200 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -64.707 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -714.976522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.976522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.074953 (E_RNA) where: Base-Base interactions energy: -495.566 where: short stacking energy: -200.129 Base-Backbone interact. energy: -1.304 local terms energy: -219.205227 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -57.472 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -661.572436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.572436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.530797 (E_RNA) where: Base-Base interactions energy: -435.867 where: short stacking energy: -183.069 Base-Backbone interact. energy: -0.095 local terms energy: -226.568505 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -60.914 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -653.306363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.306363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.464793 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -198.483 Base-Backbone interact. energy: -0.585 local terms energy: -214.255997 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -60.314 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -639.408881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.408881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.252044 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -196.247 Base-Backbone interact. energy: -0.607 local terms energy: -204.189815 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -56.738 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -607.440645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.440645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.243131 (E_RNA) where: Base-Base interactions energy: -411.724 where: short stacking energy: -182.576 Base-Backbone interact. energy: 0.092 local terms energy: -198.611187 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -55.628 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -589.056638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.056638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.930812 (E_RNA) where: Base-Base interactions energy: -405.646 where: short stacking energy: -177.745 Base-Backbone interact. energy: -0.569 local terms energy: -184.716560 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -59.052 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -820.816834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.816834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.122729 (E_RNA) where: Base-Base interactions energy: -569.792 where: short stacking energy: -236.955 Base-Backbone interact. energy: -0.447 local terms energy: -251.883312 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -76.275 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -799.167993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.167993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.826516 (E_RNA) where: Base-Base interactions energy: -553.383 where: short stacking energy: -237.630 Base-Backbone interact. energy: -0.721 local terms energy: -246.723160 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -75.218 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -785.639617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.639617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.183574 (E_RNA) where: Base-Base interactions energy: -532.067 where: short stacking energy: -233.424 Base-Backbone interact. energy: -1.318 local terms energy: -253.798656 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -71.446 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -742.080958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.080958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.377904 (E_RNA) where: Base-Base interactions energy: -510.718 where: short stacking energy: -207.171 Base-Backbone interact. energy: -1.474 local terms energy: -231.185622 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -61.513 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -694.018597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.018597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.293807 (E_RNA) where: Base-Base interactions energy: -474.683 where: short stacking energy: -200.070 Base-Backbone interact. energy: -0.227 local terms energy: -221.384581 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -64.886 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -664.031615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.031615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.156702 (E_RNA) where: Base-Base interactions energy: -434.862 where: short stacking energy: -202.672 Base-Backbone interact. energy: 0.056 local terms energy: -231.350973 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -62.972 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -671.062626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.062626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.482750 (E_RNA) where: Base-Base interactions energy: -443.345 where: short stacking energy: -202.534 Base-Backbone interact. energy: -0.691 local terms energy: -229.446709 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -63.341 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -630.360761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.360761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.581653 (E_RNA) where: Base-Base interactions energy: -429.375 where: short stacking energy: -173.398 Base-Backbone interact. energy: -0.681 local terms energy: -201.525734 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -623.236852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.236852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.066289 (E_RNA) where: Base-Base interactions energy: -427.691 where: short stacking energy: -188.400 Base-Backbone interact. energy: -0.432 local terms energy: -195.943736 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -56.056 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -588.230678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.230678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.660223 (E_RNA) where: Base-Base interactions energy: -411.451 where: short stacking energy: -176.935 Base-Backbone interact. energy: -0.801 local terms energy: -178.407736 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -811.102408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.102408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.179142 (E_RNA) where: Base-Base interactions energy: -555.628 where: short stacking energy: -244.835 Base-Backbone interact. energy: -0.731 local terms energy: -257.819542 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -44.241 tors. eta vs tors. theta energy: -77.519 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -801.482672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.482672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.582759 (E_RNA) where: Base-Base interactions energy: -555.222 where: short stacking energy: -231.001 Base-Backbone interact. energy: -0.285 local terms energy: -247.075763 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -68.385 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -784.437693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.437693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.541502 (E_RNA) where: Base-Base interactions energy: -540.287 where: short stacking energy: -229.635 Base-Backbone interact. energy: 0.017 local terms energy: -244.271575 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -72.127 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -707.934286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.934286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.640716 (E_RNA) where: Base-Base interactions energy: -477.447 where: short stacking energy: -193.248 Base-Backbone interact. energy: -1.718 local terms energy: -233.475584 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -57.497 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -724.785201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.785201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.706410 (E_RNA) where: Base-Base interactions energy: -486.806 where: short stacking energy: -212.262 Base-Backbone interact. energy: -1.749 local terms energy: -238.151269 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -673.073059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.073059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.715274 (E_RNA) where: Base-Base interactions energy: -445.520 where: short stacking energy: -190.354 Base-Backbone interact. energy: -0.962 local terms energy: -229.232999 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -69.105 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -632.010235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.010235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.776331 (E_RNA) where: Base-Base interactions energy: -423.647 where: short stacking energy: -188.003 Base-Backbone interact. energy: -0.502 local terms energy: -210.627471 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -647.015444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.015444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.049782 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -173.708 Base-Backbone interact. energy: -0.249 local terms energy: -213.605635 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -54.423 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -616.615050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.615050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.803230 (E_RNA) where: Base-Base interactions energy: -400.137 where: short stacking energy: -183.782 Base-Backbone interact. energy: -0.048 local terms energy: -218.618241 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -594.888426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.888426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.473020 (E_RNA) where: Base-Base interactions energy: -411.433 where: short stacking energy: -176.960 Base-Backbone interact. energy: -0.092 local terms energy: -186.948448 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -814.037004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.037004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.190492 (E_RNA) where: Base-Base interactions energy: -545.376 where: short stacking energy: -232.326 Base-Backbone interact. energy: 0.119 local terms energy: -269.933195 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -74.515 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -795.665438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.665438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.701042 (E_RNA) where: Base-Base interactions energy: -539.148 where: short stacking energy: -234.847 Base-Backbone interact. energy: -0.527 local terms energy: -258.026126 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -41.662 tors. eta vs tors. theta energy: -75.598 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -787.503939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.503939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.799173 (E_RNA) where: Base-Base interactions energy: -531.654 where: short stacking energy: -221.194 Base-Backbone interact. energy: 2.562 local terms energy: -258.706561 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -75.598 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -742.929434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.929434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.186203 (E_RNA) where: Base-Base interactions energy: -497.660 where: short stacking energy: -215.203 Base-Backbone interact. energy: -1.735 local terms energy: -245.791538 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -62.918 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -709.712638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.712638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.863240 (E_RNA) where: Base-Base interactions energy: -479.676 where: short stacking energy: -214.623 Base-Backbone interact. energy: -1.883 local terms energy: -231.304366 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -64.171 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -679.831238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.831238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.692163 (E_RNA) where: Base-Base interactions energy: -467.185 where: short stacking energy: -206.186 Base-Backbone interact. energy: -2.237 local terms energy: -211.270020 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -59.304 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -632.598709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.598709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.517506 (E_RNA) where: Base-Base interactions energy: -434.965 where: short stacking energy: -194.302 Base-Backbone interact. energy: 1.038 local terms energy: -199.591015 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -57.572 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -613.260575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.260575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.354188 (E_RNA) where: Base-Base interactions energy: -421.506 where: short stacking energy: -169.904 Base-Backbone interact. energy: -1.287 local terms energy: -192.560398 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -618.138271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.138271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.818718 (E_RNA) where: Base-Base interactions energy: -403.043 where: short stacking energy: -181.239 Base-Backbone interact. energy: -1.938 local terms energy: -216.837972 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -57.050 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -579.351476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.351476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.400594 (E_RNA) where: Base-Base interactions energy: -400.262 where: short stacking energy: -179.946 Base-Backbone interact. energy: 1.263 local terms energy: -183.401364 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -827.865568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.865568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.384579 (E_RNA) where: Base-Base interactions energy: -567.068 where: short stacking energy: -241.671 Base-Backbone interact. energy: -1.316 local terms energy: -261.000383 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -81.373 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -796.577749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.577749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.135513 (E_RNA) where: Base-Base interactions energy: -565.176 where: short stacking energy: -240.178 Base-Backbone interact. energy: -0.815 local terms energy: -232.144863 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -75.940 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -786.823637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.823637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.508243 (E_RNA) where: Base-Base interactions energy: -542.479 where: short stacking energy: -230.939 Base-Backbone interact. energy: -1.152 local terms energy: -244.876986 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -72.213 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -747.681695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.681695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.153195 (E_RNA) where: Base-Base interactions energy: -523.133 where: short stacking energy: -219.902 Base-Backbone interact. energy: -0.196 local terms energy: -225.823367 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -66.226 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -723.396423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.396423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.582399 (E_RNA) where: Base-Base interactions energy: -495.663 where: short stacking energy: -213.593 Base-Backbone interact. energy: -0.591 local terms energy: -228.328488 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -62.731 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -685.694853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.694853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.990392 (E_RNA) where: Base-Base interactions energy: -455.190 where: short stacking energy: -187.444 Base-Backbone interact. energy: -0.747 local terms energy: -232.053056 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -66.726 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -641.382017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.382017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.158828 (E_RNA) where: Base-Base interactions energy: -438.992 where: short stacking energy: -181.141 Base-Backbone interact. energy: 0.521 local terms energy: -203.687294 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -53.907 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -608.015593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.015593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.991404 (E_RNA) where: Base-Base interactions energy: -397.832 where: short stacking energy: -179.719 Base-Backbone interact. energy: -1.777 local terms energy: -209.382619 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -627.575891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.575891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.822082 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -181.224 Base-Backbone interact. energy: -2.391 local terms energy: -192.999265 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -53.417 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -580.980005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.980005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.454137 (E_RNA) where: Base-Base interactions energy: -391.692 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.437 local terms energy: -192.326011 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -822.642199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.642199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.614685 (E_RNA) where: Base-Base interactions energy: -554.426 where: short stacking energy: -239.032 Base-Backbone interact. energy: -0.143 local terms energy: -270.045523 where: bonds (distance) C4'-P energy: -52.451 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -81.443 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -813.106380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.106380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.258165 (E_RNA) where: Base-Base interactions energy: -563.351 where: short stacking energy: -230.258 Base-Backbone interact. energy: -1.242 local terms energy: -249.664770 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -80.192 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -783.300443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.300443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.939574 (E_RNA) where: Base-Base interactions energy: -560.953 where: short stacking energy: -234.288 Base-Backbone interact. energy: -1.527 local terms energy: -222.459194 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -74.065 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -755.533690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.533690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.811986 (E_RNA) where: Base-Base interactions energy: -517.704 where: short stacking energy: -211.281 Base-Backbone interact. energy: -0.835 local terms energy: -238.272904 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -66.962 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -729.543061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.543061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.668621 (E_RNA) where: Base-Base interactions energy: -495.124 where: short stacking energy: -197.175 Base-Backbone interact. energy: -0.040 local terms energy: -236.505206 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -67.865 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -653.872469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.872469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.442412 (E_RNA) where: Base-Base interactions energy: -445.943 where: short stacking energy: -193.846 Base-Backbone interact. energy: -0.652 local terms energy: -209.847734 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -53.712 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -656.246973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.246973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.083215 (E_RNA) where: Base-Base interactions energy: -451.746 where: short stacking energy: -195.722 Base-Backbone interact. energy: -0.143 local terms energy: -206.193734 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -604.211074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.211074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.464391 (E_RNA) where: Base-Base interactions energy: -397.419 where: short stacking energy: -180.259 Base-Backbone interact. energy: -0.792 local terms energy: -210.253436 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -606.138424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.138424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.488995 (E_RNA) where: Base-Base interactions energy: -411.810 where: short stacking energy: -171.044 Base-Backbone interact. energy: 0.457 local terms energy: -197.136746 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -601.553106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.553106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.237230 (E_RNA) where: Base-Base interactions energy: -408.748 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.450 local terms energy: -196.039346 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -818.043678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.043678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.335486 (E_RNA) where: Base-Base interactions energy: -565.881 where: short stacking energy: -241.017 Base-Backbone interact. energy: -0.090 local terms energy: -253.364069 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -75.961 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -817.560160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.560160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.043604 (E_RNA) where: Base-Base interactions energy: -554.763 where: short stacking energy: -231.651 Base-Backbone interact. energy: -0.311 local terms energy: -263.969300 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -80.204 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -749.971903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.971903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.246728 (E_RNA) where: Base-Base interactions energy: -509.899 where: short stacking energy: -218.141 Base-Backbone interact. energy: 0.503 local terms energy: -241.850870 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -71.823 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -766.792659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.792659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.727599 (E_RNA) where: Base-Base interactions energy: -527.762 where: short stacking energy: -221.063 Base-Backbone interact. energy: 0.711 local terms energy: -242.676883 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -76.197 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -701.894464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.894464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.708114 (E_RNA) where: Base-Base interactions energy: -466.327 where: short stacking energy: -188.337 Base-Backbone interact. energy: -0.151 local terms energy: -238.230692 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -60.630 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -658.486871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.486871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.214410 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -176.812 Base-Backbone interact. energy: 0.209 local terms energy: -239.091073 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -54.785 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -640.051329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.051329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.776011 (E_RNA) where: Base-Base interactions energy: -437.688 where: short stacking energy: -175.170 Base-Backbone interact. energy: -0.436 local terms energy: -202.652167 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -627.235124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.235124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.562260 (E_RNA) where: Base-Base interactions energy: -423.893 where: short stacking energy: -181.642 Base-Backbone interact. energy: -0.490 local terms energy: -205.179050 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -607.870277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.870277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.149744 (E_RNA) where: Base-Base interactions energy: -409.376 where: short stacking energy: -171.567 Base-Backbone interact. energy: -0.452 local terms energy: -201.322386 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -590.285360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.285360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.687153 (E_RNA) where: Base-Base interactions energy: -387.942 where: short stacking energy: -175.008 Base-Backbone interact. energy: -0.163 local terms energy: -205.582231 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -830.198446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.198446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.905534 (E_RNA) where: Base-Base interactions energy: -563.588 where: short stacking energy: -240.002 Base-Backbone interact. energy: -0.156 local terms energy: -268.161826 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -83.215 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -796.556180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.556180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.954214 (E_RNA) where: Base-Base interactions energy: -531.599 where: short stacking energy: -214.617 Base-Backbone interact. energy: -1.253 local terms energy: -265.102304 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -72.233 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -748.385002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.385002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.724696 (E_RNA) where: Base-Base interactions energy: -510.103 where: short stacking energy: -214.061 Base-Backbone interact. energy: -0.642 local terms energy: -238.979485 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -68.250 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -769.017760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.017760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.368557 (E_RNA) where: Base-Base interactions energy: -534.044 where: short stacking energy: -211.046 Base-Backbone interact. energy: -1.599 local terms energy: -235.724934 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -35.935 tors. eta vs tors. theta energy: -71.270 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -722.424743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.424743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.543735 (E_RNA) where: Base-Base interactions energy: -507.292 where: short stacking energy: -203.331 Base-Backbone interact. energy: -0.958 local terms energy: -215.293692 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -68.814 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -659.275866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.275866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.409755 (E_RNA) where: Base-Base interactions energy: -444.620 where: short stacking energy: -213.026 Base-Backbone interact. energy: -0.292 local terms energy: -216.497887 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -660.181200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.181200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.253080 (E_RNA) where: Base-Base interactions energy: -448.062 where: short stacking energy: -198.016 Base-Backbone interact. energy: -0.482 local terms energy: -212.709435 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -64.149 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -607.548195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.548195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.798716 (E_RNA) where: Base-Base interactions energy: -400.147 where: short stacking energy: -157.293 Base-Backbone interact. energy: 0.071 local terms energy: -208.723115 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -615.214452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.214452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.681311 (E_RNA) where: Base-Base interactions energy: -415.743 where: short stacking energy: -175.885 Base-Backbone interact. energy: -0.371 local terms energy: -202.566779 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -55.608 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -596.395423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.395423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.448020 (E_RNA) where: Base-Base interactions energy: -395.502 where: short stacking energy: -177.025 Base-Backbone interact. energy: -0.245 local terms energy: -202.700757 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -823.535832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.535832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.565488 (E_RNA) where: Base-Base interactions energy: -564.083 where: short stacking energy: -233.143 Base-Backbone interact. energy: -1.017 local terms energy: -260.464799 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -74.656 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -804.206510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.206510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.925719 (E_RNA) where: Base-Base interactions energy: -544.623 where: short stacking energy: -229.834 Base-Backbone interact. energy: -1.099 local terms energy: -260.203475 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -79.215 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -793.332329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.332329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.282128 (E_RNA) where: Base-Base interactions energy: -537.269 where: short stacking energy: -231.835 Base-Backbone interact. energy: -0.653 local terms energy: -257.359339 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -76.930 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -764.074166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.074166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.784455 (E_RNA) where: Base-Base interactions energy: -519.454 where: short stacking energy: -210.066 Base-Backbone interact. energy: -1.014 local terms energy: -244.316360 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -72.040 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -746.758784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.758784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.719894 (E_RNA) where: Base-Base interactions energy: -512.971 where: short stacking energy: -206.971 Base-Backbone interact. energy: -0.807 local terms energy: -234.941747 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -69.794 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -650.489693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.489693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.611810 (E_RNA) where: Base-Base interactions energy: -432.093 where: short stacking energy: -192.387 Base-Backbone interact. energy: 0.824 local terms energy: -222.342478 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -56.850 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -639.546199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.546199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.342345 (E_RNA) where: Base-Base interactions energy: -440.120 where: short stacking energy: -182.047 Base-Backbone interact. energy: -0.936 local terms energy: -199.286490 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -53.167 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -620.645535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.645535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.047500 (E_RNA) where: Base-Base interactions energy: -410.807 where: short stacking energy: -181.313 Base-Backbone interact. energy: 1.336 local terms energy: -212.576060 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -56.453 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -600.344729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.344729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.749079 (E_RNA) where: Base-Base interactions energy: -403.313 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.474 local terms energy: -198.962237 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -578.175863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.175863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.009324 (E_RNA) where: Base-Base interactions energy: -381.933 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.034 local terms energy: -198.041677 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -839.043533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.043533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.346122 (E_RNA) where: Base-Base interactions energy: -567.676 where: short stacking energy: -246.269 Base-Backbone interact. energy: -1.528 local terms energy: -272.143006 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -59.961 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -75.890 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -810.973144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.973144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.927848 (E_RNA) where: Base-Base interactions energy: -559.537 where: short stacking energy: -233.510 Base-Backbone interact. energy: -0.623 local terms energy: -252.768007 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -77.784 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -795.358328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.358328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.963865 (E_RNA) where: Base-Base interactions energy: -540.136 where: short stacking energy: -230.316 Base-Backbone interact. energy: -0.719 local terms energy: -257.108532 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -72.833 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -781.253722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.253722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.157621 (E_RNA) where: Base-Base interactions energy: -535.997 where: short stacking energy: -216.321 Base-Backbone interact. energy: -0.588 local terms energy: -245.572375 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -73.235 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -727.274234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.274234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.140678 (E_RNA) where: Base-Base interactions energy: -501.355 where: short stacking energy: -211.085 Base-Backbone interact. energy: -0.020 local terms energy: -226.765946 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -61.753 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -656.411548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.411548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.947333 (E_RNA) where: Base-Base interactions energy: -438.435 where: short stacking energy: -188.456 Base-Backbone interact. energy: -1.148 local terms energy: -218.363945 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -645.428710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.428710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.876489 (E_RNA) where: Base-Base interactions energy: -424.230 where: short stacking energy: -189.129 Base-Backbone interact. energy: -0.628 local terms energy: -223.018834 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -53.965 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -623.505322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.505322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.436369 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -190.301 Base-Backbone interact. energy: -1.686 local terms energy: -206.024238 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -56.703 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -607.977707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.977707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.022920 (E_RNA) where: Base-Base interactions energy: -410.904 where: short stacking energy: -176.776 Base-Backbone interact. energy: -0.458 local terms energy: -198.661222 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -57.463 Dist. restrs. and SS energy: 2.045 (S_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: -592.940917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.940917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.713173 (E_RNA) where: Base-Base interactions energy: -401.196 where: short stacking energy: -181.997 Base-Backbone interact. energy: -0.187 local terms energy: -196.330414 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -56.950 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -820.155369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.155369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.503531 (E_RNA) where: Base-Base interactions energy: -558.750 where: short stacking energy: -239.928 Base-Backbone interact. energy: -0.988 local terms energy: -262.765097 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -77.516 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -800.198830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.198830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.904088 (E_RNA) where: Base-Base interactions energy: -548.683 where: short stacking energy: -227.907 Base-Backbone interact. energy: 1.476 local terms energy: -253.696696 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -70.681 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -798.287598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.287598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.829071 (E_RNA) where: Base-Base interactions energy: -553.354 where: short stacking energy: -227.235 Base-Backbone interact. energy: -0.119 local terms energy: -247.355858 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -71.434 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -772.290810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.290810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.527153 (E_RNA) where: Base-Base interactions energy: -530.151 where: short stacking energy: -234.356 Base-Backbone interact. energy: -1.344 local terms energy: -243.032159 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -73.788 Dist. restrs. and SS energy: 2.236 (S_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: 234 Temperature: 1.100000 Total energy: -711.318966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.318966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.746569 (E_RNA) where: Base-Base interactions energy: -474.370 where: short stacking energy: -200.235 Base-Backbone interact. energy: 1.050 local terms energy: -238.426920 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -66.230 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -666.435522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.435522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.046092 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -189.212 Base-Backbone interact. energy: -0.118 local terms energy: -239.815353 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -63.602 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -645.869798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.869798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.713679 (E_RNA) where: Base-Base interactions energy: -440.707 where: short stacking energy: -183.069 Base-Backbone interact. energy: -0.225 local terms energy: -206.781810 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -601.403572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.403572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.763792 (E_RNA) where: Base-Base interactions energy: -405.998 where: short stacking energy: -176.150 Base-Backbone interact. energy: -0.548 local terms energy: -197.217796 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -615.895144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.895144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.836529 (E_RNA) where: Base-Base interactions energy: -416.486 where: short stacking energy: -179.715 Base-Backbone interact. energy: -0.446 local terms energy: -200.904879 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -56.929 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -556.822697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.822697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.886429 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.624 local terms energy: -186.006863 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -828.865126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.865126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.818189 (E_RNA) where: Base-Base interactions energy: -570.117 where: short stacking energy: -251.359 Base-Backbone interact. energy: -0.823 local terms energy: -258.878323 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -76.346 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -821.039638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.039638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.935650 (E_RNA) where: Base-Base interactions energy: -574.271 where: short stacking energy: -240.853 Base-Backbone interact. energy: -0.988 local terms energy: -246.677539 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -80.431 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -778.099563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.099563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.331131 (E_RNA) where: Base-Base interactions energy: -523.705 where: short stacking energy: -211.322 Base-Backbone interact. energy: -0.356 local terms energy: -255.270380 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -745.620064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.620064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.754635 (E_RNA) where: Base-Base interactions energy: -515.700 where: short stacking energy: -202.229 Base-Backbone interact. energy: -0.934 local terms energy: -230.120669 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -64.281 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -703.842455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.842455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.735574 (E_RNA) where: Base-Base interactions energy: -473.389 where: short stacking energy: -204.851 Base-Backbone interact. energy: -1.964 local terms energy: -229.382080 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -62.143 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -656.594621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.594621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.570181 (E_RNA) where: Base-Base interactions energy: -443.557 where: short stacking energy: -188.666 Base-Backbone interact. energy: 2.194 local terms energy: -216.206677 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -53.988 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -647.527382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.527382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.530278 (E_RNA) where: Base-Base interactions energy: -422.095 where: short stacking energy: -188.271 Base-Backbone interact. energy: -0.302 local terms energy: -227.132541 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -56.688 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -624.998136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.998136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.168276 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -178.636 Base-Backbone interact. energy: -0.013 local terms energy: -213.518790 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 2.170 (S_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: 235 Temperature: 1.300000 Total energy: -598.118987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.118987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.522895 (E_RNA) where: Base-Base interactions energy: -393.478 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.252 local terms energy: -206.793309 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -582.819229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.819229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.625111 (E_RNA) where: Base-Base interactions energy: -393.626 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.401 local terms energy: -191.598136 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -830.262800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.262800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.593887 (E_RNA) where: Base-Base interactions energy: -558.414 where: short stacking energy: -238.565 Base-Backbone interact. energy: -0.023 local terms energy: -274.156807 where: bonds (distance) C4'-P energy: -51.311 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -72.987 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -820.324628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.324628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.744686 (E_RNA) where: Base-Base interactions energy: -551.311 where: short stacking energy: -225.418 Base-Backbone interact. energy: -0.004 local terms energy: -270.429498 where: bonds (distance) C4'-P energy: -54.271 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -57.913 flat angles P-C4'-P energy: -44.283 tors. eta vs tors. theta energy: -74.600 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -778.630743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.630743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.223942 (E_RNA) where: Base-Base interactions energy: -538.477 where: short stacking energy: -226.823 Base-Backbone interact. energy: -0.013 local terms energy: -240.734025 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -75.370 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -755.451551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.451551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.110215 (E_RNA) where: Base-Base interactions energy: -511.101 where: short stacking energy: -195.214 Base-Backbone interact. energy: -1.531 local terms energy: -245.477790 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -69.622 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -691.740464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.740464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.131936 (E_RNA) where: Base-Base interactions energy: -466.701 where: short stacking energy: -190.410 Base-Backbone interact. energy: -0.098 local terms energy: -226.332576 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -60.200 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -714.252428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.252428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.939663 (E_RNA) where: Base-Base interactions energy: -496.029 where: short stacking energy: -206.705 Base-Backbone interact. energy: 3.765 local terms energy: -225.675780 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -632.300358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.300358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.422841 (E_RNA) where: Base-Base interactions energy: -405.914 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.474 local terms energy: -227.034938 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -622.228771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.228771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.527611 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -179.755 Base-Backbone interact. energy: -1.814 local terms energy: -186.198343 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -600.630721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.630721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.798705 (E_RNA) where: Base-Base interactions energy: -400.159 where: short stacking energy: -180.839 Base-Backbone interact. energy: 1.181 local terms energy: -202.821043 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -60.394 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -575.568401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.568401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.479768 (E_RNA) where: Base-Base interactions energy: -398.508 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.497 local terms energy: -179.474281 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -822.912339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.912339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.690335 (E_RNA) where: Base-Base interactions energy: -568.558 where: short stacking energy: -224.890 Base-Backbone interact. energy: -1.952 local terms energy: -253.179816 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -77.176 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -812.802847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.802847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.504539 (E_RNA) where: Base-Base interactions energy: -559.616 where: short stacking energy: -228.233 Base-Backbone interact. energy: -1.294 local terms energy: -253.594648 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -75.786 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -800.070923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.070923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.599895 (E_RNA) where: Base-Base interactions energy: -543.992 where: short stacking energy: -231.603 Base-Backbone interact. energy: -0.806 local terms energy: -256.802206 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -774.399637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.399637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.338285 (E_RNA) where: Base-Base interactions energy: -533.599 where: short stacking energy: -228.406 Base-Backbone interact. energy: 1.830 local terms energy: -243.568895 where: bonds (distance) C4'-P energy: -56.231 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -64.176 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -660.727127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.727127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.779982 (E_RNA) where: Base-Base interactions energy: -442.594 where: short stacking energy: -198.023 Base-Backbone interact. energy: -0.626 local terms energy: -218.560175 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -54.884 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -686.030975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.030975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.963165 (E_RNA) where: Base-Base interactions energy: -473.926 where: short stacking energy: -187.029 Base-Backbone interact. energy: -0.639 local terms energy: -214.397471 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -53.045 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -630.505300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.505300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.261653 (E_RNA) where: Base-Base interactions energy: -417.183 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.161 local terms energy: -214.917818 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -615.548985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.548985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.094302 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -176.871 Base-Backbone interact. energy: 1.704 local terms energy: -185.567246 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -590.000379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.000379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.139266 (E_RNA) where: Base-Base interactions energy: -392.644 where: short stacking energy: -174.501 Base-Backbone interact. energy: -0.252 local terms energy: -200.242999 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -55.017 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -586.793663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.793663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.963868 (E_RNA) where: Base-Base interactions energy: -395.506 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.590 local terms energy: -194.867844 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -824.471392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.471392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.981691 (E_RNA) where: Base-Base interactions energy: -563.673 where: short stacking energy: -243.958 Base-Backbone interact. energy: 1.385 local terms energy: -262.693498 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -73.772 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -804.826255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.826255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.426482 (E_RNA) where: Base-Base interactions energy: -549.256 where: short stacking energy: -226.997 Base-Backbone interact. energy: -0.094 local terms energy: -256.076620 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -57.009 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -78.592 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -779.345607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.345607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.529834 (E_RNA) where: Base-Base interactions energy: -541.111 where: short stacking energy: -233.323 Base-Backbone interact. energy: 0.838 local terms energy: -241.256640 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -69.995 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -755.431896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.431896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.922366 (E_RNA) where: Base-Base interactions energy: -523.873 where: short stacking energy: -219.609 Base-Backbone interact. energy: -1.404 local terms energy: -230.644705 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -69.572 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -685.346990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.346990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.201664 (E_RNA) where: Base-Base interactions energy: -471.302 where: short stacking energy: -197.113 Base-Backbone interact. energy: 0.784 local terms energy: -218.683566 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -58.418 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -658.145313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.145313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.502582 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -174.711 Base-Backbone interact. energy: -0.830 local terms energy: -225.498597 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -58.254 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -621.485295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.485295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.283436 (E_RNA) where: Base-Base interactions energy: -421.828 where: short stacking energy: -175.083 Base-Backbone interact. energy: -0.396 local terms energy: -200.059530 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -614.964697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.964697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.296508 (E_RNA) where: Base-Base interactions energy: -409.088 where: short stacking energy: -174.104 Base-Backbone interact. energy: 0.563 local terms energy: -207.772305 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -56.873 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -607.180006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.180006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.468168 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -173.590 Base-Backbone interact. energy: -0.004 local terms energy: -195.114768 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -583.199541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.199541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.706048 (E_RNA) where: Base-Base interactions energy: -393.010 where: short stacking energy: -155.255 Base-Backbone interact. energy: -1.399 local terms energy: -190.296782 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -820.820392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.820392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.690993 (E_RNA) where: Base-Base interactions energy: -558.882 where: short stacking energy: -247.601 Base-Backbone interact. energy: -1.125 local terms energy: -261.684483 where: bonds (distance) C4'-P energy: -51.647 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -77.028 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -805.722788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.722788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.548167 (E_RNA) where: Base-Base interactions energy: -557.637 where: short stacking energy: -222.567 Base-Backbone interact. energy: -0.883 local terms energy: -249.028063 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -811.590913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.590913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.183172 (E_RNA) where: Base-Base interactions energy: -563.196 where: short stacking energy: -231.225 Base-Backbone interact. energy: -0.994 local terms energy: -248.993932 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -72.709 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -753.911663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.911663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.194575 (E_RNA) where: Base-Base interactions energy: -525.895 where: short stacking energy: -228.325 Base-Backbone interact. energy: -1.626 local terms energy: -226.672664 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -71.309 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -689.976542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.976542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.058753 (E_RNA) where: Base-Base interactions energy: -460.792 where: short stacking energy: -205.198 Base-Backbone interact. energy: -0.727 local terms energy: -231.539150 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -59.966 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -662.337444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.337444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.016759 (E_RNA) where: Base-Base interactions energy: -458.525 where: short stacking energy: -192.095 Base-Backbone interact. energy: -0.572 local terms energy: -205.919693 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -54.849 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -654.823768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.823768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.326674 (E_RNA) where: Base-Base interactions energy: -448.401 where: short stacking energy: -194.182 Base-Backbone interact. energy: -0.799 local terms energy: -207.126516 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -62.723 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -613.921399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.921399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.398283 (E_RNA) where: Base-Base interactions energy: -417.750 where: short stacking energy: -185.620 Base-Backbone interact. energy: -0.150 local terms energy: -196.498068 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -587.207441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.207441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.382004 (E_RNA) where: Base-Base interactions energy: -393.642 where: short stacking energy: -171.870 Base-Backbone interact. energy: 0.042 local terms energy: -196.781905 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -599.411837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.411837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.331594 (E_RNA) where: Base-Base interactions energy: -402.553 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.791 local terms energy: -199.987757 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -816.064944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.064944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.651109 (E_RNA) where: Base-Base interactions energy: -553.369 where: short stacking energy: -244.457 Base-Backbone interact. energy: -0.119 local terms energy: -264.163399 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -72.784 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -797.060816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.060816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.238497 (E_RNA) where: Base-Base interactions energy: -545.236 where: short stacking energy: -223.480 Base-Backbone interact. energy: -0.704 local terms energy: -252.298594 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -74.165 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -787.197477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.197477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.059191 (E_RNA) where: Base-Base interactions energy: -542.793 where: short stacking energy: -232.165 Base-Backbone interact. energy: 0.262 local terms energy: -246.528538 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -71.521 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -773.457118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.457118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.802423 (E_RNA) where: Base-Base interactions energy: -533.549 where: short stacking energy: -225.057 Base-Backbone interact. energy: -0.225 local terms energy: -241.028204 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -74.321 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -716.857263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.857263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.946784 (E_RNA) where: Base-Base interactions energy: -475.549 where: short stacking energy: -207.638 Base-Backbone interact. energy: -1.136 local terms energy: -242.262171 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -71.901 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -655.005705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.005705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.522330 (E_RNA) where: Base-Base interactions energy: -435.472 where: short stacking energy: -196.369 Base-Backbone interact. energy: 0.039 local terms energy: -221.089038 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -55.077 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -652.341680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.341680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.551900 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -199.681 Base-Backbone interact. energy: 0.193 local terms energy: -232.578396 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -70.864 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -609.690946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.690946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.754833 (E_RNA) where: Base-Base interactions energy: -413.049 where: short stacking energy: -175.559 Base-Backbone interact. energy: -0.324 local terms energy: -197.382406 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -54.350 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -608.634295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.634295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.946818 (E_RNA) where: Base-Base interactions energy: -406.394 where: short stacking energy: -175.287 Base-Backbone interact. energy: 1.393 local terms energy: -205.945927 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -54.502 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -544.159582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.159582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.737803 (E_RNA) where: Base-Base interactions energy: -374.705 where: short stacking energy: -160.558 Base-Backbone interact. energy: 2.087 local terms energy: -175.120371 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -821.468059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.468059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.963502 (E_RNA) where: Base-Base interactions energy: -562.125 where: short stacking energy: -231.419 Base-Backbone interact. energy: -0.157 local terms energy: -260.681747 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -75.220 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -798.559148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.559148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.477775 (E_RNA) where: Base-Base interactions energy: -550.462 where: short stacking energy: -230.442 Base-Backbone interact. energy: -0.866 local terms energy: -250.149740 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -70.736 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -794.546197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.546197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.776346 (E_RNA) where: Base-Base interactions energy: -540.850 where: short stacking energy: -228.284 Base-Backbone interact. energy: -1.114 local terms energy: -252.812452 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -77.961 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -753.667704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.667704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.194133 (E_RNA) where: Base-Base interactions energy: -510.339 where: short stacking energy: -222.435 Base-Backbone interact. energy: -0.258 local terms energy: -243.597424 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -69.174 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -670.577744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.577744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.270596 (E_RNA) where: Base-Base interactions energy: -448.749 where: short stacking energy: -196.216 Base-Backbone interact. energy: -0.408 local terms energy: -223.113896 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -668.406027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.406027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.309366 (E_RNA) where: Base-Base interactions energy: -452.071 where: short stacking energy: -179.441 Base-Backbone interact. energy: -0.299 local terms energy: -217.939891 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -57.913 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -670.596977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.596977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.325488 (E_RNA) where: Base-Base interactions energy: -439.240 where: short stacking energy: -201.319 Base-Backbone interact. energy: -0.055 local terms energy: -232.031267 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -56.460 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -624.438525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.438525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.517474 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -195.539 Base-Backbone interact. energy: -0.070 local terms energy: -193.080300 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -54.718 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -571.236463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.236463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.299863 (E_RNA) where: Base-Base interactions energy: -384.005 where: short stacking energy: -153.428 Base-Backbone interact. energy: -1.705 local terms energy: -187.589823 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -587.216286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.553948 (E_RNA) where: Base-Base interactions energy: -395.417 where: short stacking energy: -161.532 Base-Backbone interact. energy: 2.131 local terms energy: -196.268354 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -818.379606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.379606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.100673 (E_RNA) where: Base-Base interactions energy: -573.746 where: short stacking energy: -230.337 Base-Backbone interact. energy: -0.186 local terms energy: -245.168137 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -73.045 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -811.514514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.514514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.207064 (E_RNA) where: Base-Base interactions energy: -557.632 where: short stacking energy: -227.745 Base-Backbone interact. energy: -1.329 local terms energy: -253.246794 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -75.668 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -787.531178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.531178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.150739 (E_RNA) where: Base-Base interactions energy: -539.399 where: short stacking energy: -232.448 Base-Backbone interact. energy: -0.197 local terms energy: -249.554562 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -78.882 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -746.743282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.743282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.414717 (E_RNA) where: Base-Base interactions energy: -530.341 where: short stacking energy: -211.519 Base-Backbone interact. energy: 1.974 local terms energy: -219.047672 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -688.082803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.082803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.537739 (E_RNA) where: Base-Base interactions energy: -460.825 where: short stacking energy: -195.111 Base-Backbone interact. energy: -1.807 local terms energy: -227.905087 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -675.188925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.188925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.551366 (E_RNA) where: Base-Base interactions energy: -451.106 where: short stacking energy: -186.091 Base-Backbone interact. energy: -0.769 local terms energy: -227.676349 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -653.107240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.107240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.093140 (E_RNA) where: Base-Base interactions energy: -437.108 where: short stacking energy: -205.308 Base-Backbone interact. energy: 2.062 local terms energy: -220.047458 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -606.466549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.466549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.911580 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -186.078 Base-Backbone interact. energy: -2.519 local terms energy: -184.265531 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -58.118 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -612.483764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.483764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.278475 (E_RNA) where: Base-Base interactions energy: -421.013 where: short stacking energy: -177.939 Base-Backbone interact. energy: -0.691 local terms energy: -195.574250 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -590.760435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.760435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.927570 (E_RNA) where: Base-Base interactions energy: -380.112 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.726 local terms energy: -213.089686 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -57.201 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -850.760715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.760715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.740111 (E_RNA) where: Base-Base interactions energy: -585.991 where: short stacking energy: -243.008 Base-Backbone interact. energy: -1.498 local terms energy: -264.251501 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -79.984 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -799.685051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.685051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.691770 (E_RNA) where: Base-Base interactions energy: -545.526 where: short stacking energy: -229.004 Base-Backbone interact. energy: -1.533 local terms energy: -253.632354 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -70.916 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -791.059281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.059281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.277877 (E_RNA) where: Base-Base interactions energy: -541.482 where: short stacking energy: -231.734 Base-Backbone interact. energy: -1.170 local terms energy: -250.626251 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -79.417 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -762.653239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.653239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.434950 (E_RNA) where: Base-Base interactions energy: -523.115 where: short stacking energy: -216.818 Base-Backbone interact. energy: -0.288 local terms energy: -240.032039 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -69.172 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -676.695463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.695463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.030111 (E_RNA) where: Base-Base interactions energy: -444.893 where: short stacking energy: -195.629 Base-Backbone interact. energy: 2.913 local terms energy: -236.050811 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -57.815 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -654.399698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.399698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.140918 (E_RNA) where: Base-Base interactions energy: -460.362 where: short stacking energy: -189.825 Base-Backbone interact. energy: -1.032 local terms energy: -194.746864 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -625.846740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.846740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.907466 (E_RNA) where: Base-Base interactions energy: -420.907 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.891 local terms energy: -205.108850 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -629.261998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.261998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.815862 (E_RNA) where: Base-Base interactions energy: -419.188 where: short stacking energy: -184.840 Base-Backbone interact. energy: 3.568 local terms energy: -216.195894 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -604.432780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.432780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.413579 (E_RNA) where: Base-Base interactions energy: -405.717 where: short stacking energy: -176.424 Base-Backbone interact. energy: 3.615 local terms energy: -204.310978 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -600.369366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.369366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.912054 (E_RNA) where: Base-Base interactions energy: -396.936 where: short stacking energy: -174.318 Base-Backbone interact. energy: -0.161 local terms energy: -206.815350 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -830.220871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.220871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.620039 (E_RNA) where: Base-Base interactions energy: -565.858 where: short stacking energy: -239.758 Base-Backbone interact. energy: -0.076 local terms energy: -266.685951 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -80.891 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -788.906889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.906889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.321005 (E_RNA) where: Base-Base interactions energy: -541.006 where: short stacking energy: -225.780 Base-Backbone interact. energy: -0.962 local terms energy: -250.353329 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -77.253 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -784.503914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.503914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.110266 (E_RNA) where: Base-Base interactions energy: -549.135 where: short stacking energy: -218.296 Base-Backbone interact. energy: -0.315 local terms energy: -235.659933 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -70.179 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -766.819750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.819750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.514625 (E_RNA) where: Base-Base interactions energy: -524.272 where: short stacking energy: -216.386 Base-Backbone interact. energy: -0.131 local terms energy: -245.111956 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -69.274 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -666.136940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.136940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.997506 (E_RNA) where: Base-Base interactions energy: -453.823 where: short stacking energy: -188.255 Base-Backbone interact. energy: -0.246 local terms energy: -213.928365 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -56.348 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -658.085746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.085746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.684477 (E_RNA) where: Base-Base interactions energy: -433.918 where: short stacking energy: -187.885 Base-Backbone interact. energy: -0.908 local terms energy: -224.859164 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -56.683 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -656.573756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.573756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.106327 (E_RNA) where: Base-Base interactions energy: -451.717 where: short stacking energy: -189.712 Base-Backbone interact. energy: 0.810 local terms energy: -209.199274 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -625.475574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.475574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.771641 (E_RNA) where: Base-Base interactions energy: -425.144 where: short stacking energy: -180.357 Base-Backbone interact. energy: -0.327 local terms energy: -201.300220 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -54.895 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -604.461694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.461694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.718341 (E_RNA) where: Base-Base interactions energy: -402.506 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.346 local terms energy: -204.865982 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -601.820357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.820357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.788083 (E_RNA) where: Base-Base interactions energy: -404.977 where: short stacking energy: -172.850 Base-Backbone interact. energy: 2.678 local terms energy: -200.488617 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -831.600228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.600228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.253581 (E_RNA) where: Base-Base interactions energy: -559.941 where: short stacking energy: -234.349 Base-Backbone interact. energy: -1.173 local terms energy: -271.139689 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -50.994 flat angles C4'-P-C4' energy: -58.006 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -76.836 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -808.171538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.171538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.610665 (E_RNA) where: Base-Base interactions energy: -560.432 where: short stacking energy: -224.721 Base-Backbone interact. energy: -0.146 local terms energy: -248.031967 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -70.866 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -766.867505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.867505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.562662 (E_RNA) where: Base-Base interactions energy: -518.113 where: short stacking energy: -209.233 Base-Backbone interact. energy: 0.468 local terms energy: -253.918033 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -60.619 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -756.813389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.813389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.643928 (E_RNA) where: Base-Base interactions energy: -532.571 where: short stacking energy: -225.550 Base-Backbone interact. energy: -0.961 local terms energy: -225.112086 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -663.126930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.126930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.122635 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -195.106 Base-Backbone interact. energy: -0.210 local terms energy: -235.817310 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -66.193 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -648.888484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.888484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.111142 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -193.891 Base-Backbone interact. energy: -1.759 local terms energy: -222.618491 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -64.496 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -642.807418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.807418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.415859 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -193.293 Base-Backbone interact. energy: -0.182 local terms energy: -205.786170 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -56.664 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -640.594350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.594350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.523418 (E_RNA) where: Base-Base interactions energy: -437.287 where: short stacking energy: -193.296 Base-Backbone interact. energy: 1.035 local terms energy: -207.272010 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -57.667 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -625.965454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.965454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.952643 (E_RNA) where: Base-Base interactions energy: -423.347 where: short stacking energy: -180.778 Base-Backbone interact. energy: -0.114 local terms energy: -203.491381 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -584.417205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.417205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.190738 (E_RNA) where: Base-Base interactions energy: -404.564 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.422 local terms energy: -181.204458 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -834.818904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.818904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.102542 (E_RNA) where: Base-Base interactions energy: -563.897 where: short stacking energy: -241.143 Base-Backbone interact. energy: -1.500 local terms energy: -269.704887 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -82.364 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -799.000441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.000441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.006290 (E_RNA) where: Base-Base interactions energy: -547.973 where: short stacking energy: -223.311 Base-Backbone interact. energy: 0.218 local terms energy: -252.251322 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -42.113 tors. eta vs tors. theta energy: -68.191 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -779.709089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.709089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.418336 (E_RNA) where: Base-Base interactions energy: -547.882 where: short stacking energy: -220.675 Base-Backbone interact. energy: 0.277 local terms energy: -233.812696 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -70.756 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -757.456345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.456345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.848146 (E_RNA) where: Base-Base interactions energy: -534.806 where: short stacking energy: -225.548 Base-Backbone interact. energy: -0.659 local terms energy: -223.382504 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -68.736 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -677.703546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.703546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.689478 (E_RNA) where: Base-Base interactions energy: -456.033 where: short stacking energy: -207.240 Base-Backbone interact. energy: -0.471 local terms energy: -222.185137 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -60.316 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -623.366150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.366150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.338039 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -168.696 Base-Backbone interact. energy: -1.087 local terms energy: -213.812840 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -645.799008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.799008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.652744 (E_RNA) where: Base-Base interactions energy: -439.173 where: short stacking energy: -185.777 Base-Backbone interact. energy: -0.344 local terms energy: -208.135326 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -54.394 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -633.771149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.771149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.233182 (E_RNA) where: Base-Base interactions energy: -447.267 where: short stacking energy: -198.318 Base-Backbone interact. energy: -1.329 local terms energy: -187.636812 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -35.985 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -55.624 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -607.994156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.994156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.326100 (E_RNA) where: Base-Base interactions energy: -401.563 where: short stacking energy: -178.800 Base-Backbone interact. energy: -0.444 local terms energy: -207.319608 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -58.036 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -574.341169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.341169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.523093 (E_RNA) where: Base-Base interactions energy: -384.518 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.190 local terms energy: -194.815403 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -844.870223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.870223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.849142 (E_RNA) where: Base-Base interactions energy: -579.500 where: short stacking energy: -256.954 Base-Backbone interact. energy: 1.312 local terms energy: -267.661001 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -84.479 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -817.545370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.545370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.148372 (E_RNA) where: Base-Base interactions energy: -559.433 where: short stacking energy: -240.817 Base-Backbone interact. energy: -0.341 local terms energy: -258.373886 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -75.501 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -785.191474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.191474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.833331 (E_RNA) where: Base-Base interactions energy: -543.477 where: short stacking energy: -214.160 Base-Backbone interact. energy: 0.290 local terms energy: -242.646068 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -64.717 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -766.979107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.979107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.417136 (E_RNA) where: Base-Base interactions energy: -533.416 where: short stacking energy: -225.013 Base-Backbone interact. energy: -0.568 local terms energy: -236.433436 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -72.401 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -662.774522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.774522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.192106 (E_RNA) where: Base-Base interactions energy: -466.387 where: short stacking energy: -208.548 Base-Backbone interact. energy: -0.707 local terms energy: -198.097403 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -57.286 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -643.488515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.488515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.655253 (E_RNA) where: Base-Base interactions energy: -434.103 where: short stacking energy: -183.717 Base-Backbone interact. energy: -1.236 local terms energy: -210.316521 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -641.518931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.518931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.666220 (E_RNA) where: Base-Base interactions energy: -413.595 where: short stacking energy: -184.349 Base-Backbone interact. energy: -0.582 local terms energy: -229.488506 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -57.442 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -666.202020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.202020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.938704 (E_RNA) where: Base-Base interactions energy: -454.082 where: short stacking energy: -179.684 Base-Backbone interact. energy: 0.249 local terms energy: -214.105586 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -57.787 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -610.595161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.595161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.248398 (E_RNA) where: Base-Base interactions energy: -407.935 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.338 local terms energy: -205.976037 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -59.993 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -582.501416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.501416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.710483 (E_RNA) where: Base-Base interactions energy: -387.515 where: short stacking energy: -165.002 Base-Backbone interact. energy: -1.734 local terms energy: -197.461399 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -835.686849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.686849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.374653 (E_RNA) where: Base-Base interactions energy: -574.179 where: short stacking energy: -241.427 Base-Backbone interact. energy: -1.129 local terms energy: -263.066453 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -82.009 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -819.612719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.612719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.792048 (E_RNA) where: Base-Base interactions energy: -566.936 where: short stacking energy: -243.452 Base-Backbone interact. energy: -1.430 local terms energy: -251.425606 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -73.714 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -778.763651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.763651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.765351 (E_RNA) where: Base-Base interactions energy: -552.314 where: short stacking energy: -227.124 Base-Backbone interact. energy: 0.117 local terms energy: -229.567620 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -68.510 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -796.991582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.991582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.031839 (E_RNA) where: Base-Base interactions energy: -543.334 where: short stacking energy: -224.387 Base-Backbone interact. energy: -0.316 local terms energy: -254.381546 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -641.735287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.735287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.805528 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -193.225 Base-Backbone interact. energy: -0.695 local terms energy: -209.376802 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -58.637 Dist. restrs. and SS energy: 4.070 (S_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: 248 Temperature: 1.150000 Total energy: -640.087167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.087167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.233423 (E_RNA) where: Base-Base interactions energy: -424.245 where: short stacking energy: -170.981 Base-Backbone interact. energy: 0.328 local terms energy: -218.316798 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -670.291803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.291803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.241578 (E_RNA) where: Base-Base interactions energy: -442.919 where: short stacking energy: -183.731 Base-Backbone interact. energy: -1.854 local terms energy: -227.469033 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -61.372 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -641.784984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.784984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.547362 (E_RNA) where: Base-Base interactions energy: -440.909 where: short stacking energy: -197.706 Base-Backbone interact. energy: -0.056 local terms energy: -201.582706 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -60.482 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -606.329315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.329315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.023384 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.453 local terms energy: -202.691895 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -591.785662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.785662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.319278 (E_RNA) where: Base-Base interactions energy: -390.976 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.210 local terms energy: -202.133149 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -831.291149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.291149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.258159 (E_RNA) where: Base-Base interactions energy: -572.492 where: short stacking energy: -248.471 Base-Backbone interact. energy: -0.615 local terms energy: -260.150665 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -77.044 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -822.144305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.144305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.503210 (E_RNA) where: Base-Base interactions energy: -571.646 where: short stacking energy: -264.003 Base-Backbone interact. energy: -2.290 local terms energy: -250.566795 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -83.035 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -778.732635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.732635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.521190 (E_RNA) where: Base-Base interactions energy: -543.360 where: short stacking energy: -225.342 Base-Backbone interact. energy: 0.260 local terms energy: -237.421628 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -74.296 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -761.142281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.142281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.841186 (E_RNA) where: Base-Base interactions energy: -532.818 where: short stacking energy: -216.656 Base-Backbone interact. energy: 1.304 local terms energy: -234.326840 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -66.922 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -674.801343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.801343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.375165 (E_RNA) where: Base-Base interactions energy: -467.228 where: short stacking energy: -176.795 Base-Backbone interact. energy: -0.549 local terms energy: -208.598499 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -664.871829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.871829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.307090 (E_RNA) where: Base-Base interactions energy: -427.577 where: short stacking energy: -178.618 Base-Backbone interact. energy: -1.103 local terms energy: -239.626898 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -49.235 flat angles C4'-P-C4' energy: -52.554 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -640.556746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.556746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.762276 (E_RNA) where: Base-Base interactions energy: -439.928 where: short stacking energy: -191.724 Base-Backbone interact. energy: 0.021 local terms energy: -201.855013 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -58.660 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -614.837739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.837739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.522092 (E_RNA) where: Base-Base interactions energy: -406.285 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.929 local terms energy: -209.307672 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -599.085924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.085924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.106104 (E_RNA) where: Base-Base interactions energy: -406.310 where: short stacking energy: -181.787 Base-Backbone interact. energy: 0.286 local terms energy: -196.081961 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -568.904217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.904217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.739868 (E_RNA) where: Base-Base interactions energy: -396.072 where: short stacking energy: -165.578 Base-Backbone interact. energy: 1.259 local terms energy: -178.926941 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -827.274514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.274514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.693595 (E_RNA) where: Base-Base interactions energy: -563.985 where: short stacking energy: -249.806 Base-Backbone interact. energy: -0.323 local terms energy: -264.385949 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -82.853 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -812.059514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.059514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.962840 (E_RNA) where: Base-Base interactions energy: -559.024 where: short stacking energy: -230.184 Base-Backbone interact. energy: -0.054 local terms energy: -255.884294 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -75.566 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -780.491491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.491491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.950949 (E_RNA) where: Base-Base interactions energy: -538.696 where: short stacking energy: -238.376 Base-Backbone interact. energy: -0.580 local terms energy: -242.674271 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -75.880 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -749.173390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.173390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.693897 (E_RNA) where: Base-Base interactions energy: -518.637 where: short stacking energy: -219.246 Base-Backbone interact. energy: -0.276 local terms energy: -232.781195 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -70.643 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -676.164055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.164055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.284621 (E_RNA) where: Base-Base interactions energy: -456.508 where: short stacking energy: -197.966 Base-Backbone interact. energy: -0.737 local terms energy: -222.039587 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -60.391 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -689.429239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.429239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.718969 (E_RNA) where: Base-Base interactions energy: -481.326 where: short stacking energy: -198.097 Base-Backbone interact. energy: 5.062 local terms energy: -214.455091 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -60.497 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -636.962520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.962520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.106133 (E_RNA) where: Base-Base interactions energy: -425.849 where: short stacking energy: -181.863 Base-Backbone interact. energy: -0.054 local terms energy: -213.203585 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -55.576 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -611.253390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.253390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.212961 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -167.460 Base-Backbone interact. energy: 2.102 local terms energy: -191.570668 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -614.219101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.219101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.128556 (E_RNA) where: Base-Base interactions energy: -403.506 where: short stacking energy: -182.294 Base-Backbone interact. energy: -0.279 local terms energy: -213.343483 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -55.363 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -605.676060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.676060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.283795 (E_RNA) where: Base-Base interactions energy: -406.854 where: short stacking energy: -161.182 Base-Backbone interact. energy: -1.255 local terms energy: -202.174053 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -825.970054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.970054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.398081 (E_RNA) where: Base-Base interactions energy: -552.265 where: short stacking energy: -229.499 Base-Backbone interact. energy: -2.175 local terms energy: -272.958174 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -81.202 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -799.323730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.323730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.099074 (E_RNA) where: Base-Base interactions energy: -547.263 where: short stacking energy: -217.206 Base-Backbone interact. energy: -1.438 local terms energy: -251.398300 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -73.751 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -795.303724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.303724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.761857 (E_RNA) where: Base-Base interactions energy: -527.793 where: short stacking energy: -233.676 Base-Backbone interact. energy: -0.557 local terms energy: -269.411667 where: bonds (distance) C4'-P energy: -52.977 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -79.812 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. 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: -761.493469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.493469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.675812 (E_RNA) where: Base-Base interactions energy: -531.502 where: short stacking energy: -223.266 Base-Backbone interact. energy: -0.231 local terms energy: -235.942611 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -65.235 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -679.940241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.940241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.250347 (E_RNA) where: Base-Base interactions energy: -455.632 where: short stacking energy: -208.990 Base-Backbone interact. energy: -1.274 local terms energy: -224.344492 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -65.221 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -638.743764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.743764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.205345 (E_RNA) where: Base-Base interactions energy: -424.036 where: short stacking energy: -182.751 Base-Backbone interact. energy: 0.273 local terms energy: -216.442139 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -60.148 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -651.683265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.683265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.835800 (E_RNA) where: Base-Base interactions energy: -442.360 where: short stacking energy: -188.858 Base-Backbone interact. energy: -0.732 local terms energy: -210.743331 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -618.606844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.606844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.679620 (E_RNA) where: Base-Base interactions energy: -427.389 where: short stacking energy: -178.518 Base-Backbone interact. energy: -0.352 local terms energy: -191.938593 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -614.776734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.776734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.638391 (E_RNA) where: Base-Base interactions energy: -412.150 where: short stacking energy: -174.627 Base-Backbone interact. energy: -1.911 local terms energy: -201.577390 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -577.198084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.198084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.496250 (E_RNA) where: Base-Base interactions energy: -394.748 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.954 local terms energy: -182.793588 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -812.234157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.234157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.857065 (E_RNA) where: Base-Base interactions energy: -566.554 where: short stacking energy: -234.045 Base-Backbone interact. energy: -1.282 local terms energy: -246.020565 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -67.929 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -800.101140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.101140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.394854 (E_RNA) where: Base-Base interactions energy: -555.049 where: short stacking energy: -238.068 Base-Backbone interact. energy: -0.289 local terms energy: -247.056341 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -77.979 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -778.403577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.403577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.313265 (E_RNA) where: Base-Base interactions energy: -551.941 where: short stacking energy: -216.276 Base-Backbone interact. energy: -0.433 local terms energy: -227.939940 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -68.920 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -782.536952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.536952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.980157 (E_RNA) where: Base-Base interactions energy: -532.753 where: short stacking energy: -224.207 Base-Backbone interact. energy: -0.082 local terms energy: -251.146045 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -77.671 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -661.222443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.222443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.792543 (E_RNA) where: Base-Base interactions energy: -429.331 where: short stacking energy: -183.926 Base-Backbone interact. energy: -0.740 local terms energy: -231.721143 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -53.702 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -640.442789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.442789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.851580 (E_RNA) where: Base-Base interactions energy: -461.667 where: short stacking energy: -178.369 Base-Backbone interact. energy: -1.063 local terms energy: -180.121444 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -630.019191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.019191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.527162 (E_RNA) where: Base-Base interactions energy: -434.798 where: short stacking energy: -181.061 Base-Backbone interact. energy: -0.111 local terms energy: -196.617776 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -625.232288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.232288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.470168 (E_RNA) where: Base-Base interactions energy: -429.946 where: short stacking energy: -176.237 Base-Backbone interact. energy: 1.686 local terms energy: -198.209992 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -581.232856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.232856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.439941 (E_RNA) where: Base-Base interactions energy: -397.032 where: short stacking energy: -165.613 Base-Backbone interact. energy: 1.327 local terms energy: -186.735018 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -591.401145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.401145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.896512 (E_RNA) where: Base-Base interactions energy: -392.762 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.475 local terms energy: -199.659113 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -820.424742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.424742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.735628 (E_RNA) where: Base-Base interactions energy: -557.663 where: short stacking energy: -224.453 Base-Backbone interact. energy: -0.207 local terms energy: -263.865382 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -76.845 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -829.644795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.644795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.344777 (E_RNA) where: Base-Base interactions energy: -565.678 where: short stacking energy: -237.864 Base-Backbone interact. energy: -0.381 local terms energy: -264.285558 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -82.104 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -780.828995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.828995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.850248 (E_RNA) where: Base-Base interactions energy: -532.191 where: short stacking energy: -215.482 Base-Backbone interact. energy: -1.014 local terms energy: -251.645469 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -68.083 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -779.029731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.029731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.733927 (E_RNA) where: Base-Base interactions energy: -536.891 where: short stacking energy: -225.279 Base-Backbone interact. energy: -0.679 local terms energy: -244.163649 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -76.329 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -652.687468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.687468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.724918 (E_RNA) where: Base-Base interactions energy: -447.549 where: short stacking energy: -193.088 Base-Backbone interact. energy: 0.742 local terms energy: -208.917943 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -53.476 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -647.678263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.678263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.612332 (E_RNA) where: Base-Base interactions energy: -427.639 where: short stacking energy: -184.500 Base-Backbone interact. energy: -2.221 local terms energy: -219.752460 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -53.101 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -644.185274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.185274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.365976 (E_RNA) where: Base-Base interactions energy: -449.153 where: short stacking energy: -186.390 Base-Backbone interact. energy: -1.240 local terms energy: -196.973079 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -55.021 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -623.114635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.114635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.486380 (E_RNA) where: Base-Base interactions energy: -423.043 where: short stacking energy: -171.503 Base-Backbone interact. energy: -0.603 local terms energy: -200.840330 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -57.137 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -612.975592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.975592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.187462 (E_RNA) where: Base-Base interactions energy: -401.586 where: short stacking energy: -183.720 Base-Backbone interact. energy: 0.155 local terms energy: -214.756292 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -55.798 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -585.888844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.888844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.476334 (E_RNA) where: Base-Base interactions energy: -403.143 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.132 local terms energy: -183.200754 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -820.022960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.022960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.115667 (E_RNA) where: Base-Base interactions energy: -551.816 where: short stacking energy: -244.539 Base-Backbone interact. energy: 0.798 local terms energy: -270.097304 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -59.055 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -69.848 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -794.684274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.684274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.275527 (E_RNA) where: Base-Base interactions energy: -553.850 where: short stacking energy: -235.153 Base-Backbone interact. energy: -0.948 local terms energy: -240.477251 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -72.121 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -788.282708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.282708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.252477 (E_RNA) where: Base-Base interactions energy: -538.637 where: short stacking energy: -238.661 Base-Backbone interact. energy: -0.678 local terms energy: -250.937643 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -75.483 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -771.978593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.978593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.342481 (E_RNA) where: Base-Base interactions energy: -539.380 where: short stacking energy: -223.593 Base-Backbone interact. energy: -1.070 local terms energy: -232.892358 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -75.848 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -688.629694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.629694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.055035 (E_RNA) where: Base-Base interactions energy: -457.043 where: short stacking energy: -192.436 Base-Backbone interact. energy: 2.478 local terms energy: -235.489803 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -60.207 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -652.796825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.796825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.957592 (E_RNA) where: Base-Base interactions energy: -436.768 where: short stacking energy: -188.561 Base-Backbone interact. energy: -0.737 local terms energy: -217.453014 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -58.681 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -641.516196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.516196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.838805 (E_RNA) where: Base-Base interactions energy: -435.766 where: short stacking energy: -184.907 Base-Backbone interact. energy: -0.642 local terms energy: -206.429875 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -616.096101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.096101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.020167 (E_RNA) where: Base-Base interactions energy: -424.193 where: short stacking energy: -172.405 Base-Backbone interact. energy: -0.910 local terms energy: -191.917520 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -611.970035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.970035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.055955 (E_RNA) where: Base-Base interactions energy: -414.539 where: short stacking energy: -170.970 Base-Backbone interact. energy: -1.025 local terms energy: -200.492122 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -568.417863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.417863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.438496 (E_RNA) where: Base-Base interactions energy: -391.277 where: short stacking energy: -149.917 Base-Backbone interact. energy: -1.347 local terms energy: -177.814749 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -827.527754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.527754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.630056 (E_RNA) where: Base-Base interactions energy: -565.389 where: short stacking energy: -239.041 Base-Backbone interact. energy: -0.105 local terms energy: -263.136002 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -72.415 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -807.763493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.763493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.890112 (E_RNA) where: Base-Base interactions energy: -557.010 where: short stacking energy: -219.037 Base-Backbone interact. energy: -0.555 local terms energy: -252.325001 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -71.160 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -796.341269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.341269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.543783 (E_RNA) where: Base-Base interactions energy: -530.665 where: short stacking energy: -233.568 Base-Backbone interact. energy: -0.475 local terms energy: -267.403750 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -74.629 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -781.553287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.553287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.101196 (E_RNA) where: Base-Base interactions energy: -531.128 where: short stacking energy: -222.290 Base-Backbone interact. energy: 1.515 local terms energy: -252.488647 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -79.674 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -676.569496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.569496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.074859 (E_RNA) where: Base-Base interactions energy: -450.647 where: short stacking energy: -198.960 Base-Backbone interact. energy: -1.041 local terms energy: -225.387100 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -56.006 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -652.890105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.890105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.606117 (E_RNA) where: Base-Base interactions energy: -432.459 where: short stacking energy: -188.464 Base-Backbone interact. energy: -0.701 local terms energy: -222.446231 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -63.225 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -653.980605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.980605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.892902 (E_RNA) where: Base-Base interactions energy: -437.958 where: short stacking energy: -190.123 Base-Backbone interact. energy: 1.492 local terms energy: -220.426737 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -66.522 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -644.895509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.895509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.341330 (E_RNA) where: Base-Base interactions energy: -423.894 where: short stacking energy: -183.084 Base-Backbone interact. energy: -0.990 local terms energy: -224.458173 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -614.089023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.089023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.912821 (E_RNA) where: Base-Base interactions energy: -410.448 where: short stacking energy: -177.731 Base-Backbone interact. energy: -0.909 local terms energy: -203.556276 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -548.101886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.101886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.338713 (E_RNA) where: Base-Base interactions energy: -376.086 where: short stacking energy: -146.989 Base-Backbone interact. energy: -1.476 local terms energy: -172.777197 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -815.166583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.166583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.293271 (E_RNA) where: Base-Base interactions energy: -550.165 where: short stacking energy: -227.180 Base-Backbone interact. energy: -0.193 local terms energy: -265.934891 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -69.639 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -807.263348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.263348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.469162 (E_RNA) where: Base-Base interactions energy: -560.510 where: short stacking energy: -226.773 Base-Backbone interact. energy: 1.025 local terms energy: -250.984595 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -72.762 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -776.858883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.858883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.918833 (E_RNA) where: Base-Base interactions energy: -553.694 where: short stacking energy: -225.763 Base-Backbone interact. energy: -0.320 local terms energy: -223.904289 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -72.841 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -762.194891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.194891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.163592 (E_RNA) where: Base-Base interactions energy: -521.973 where: short stacking energy: -214.841 Base-Backbone interact. energy: -0.808 local terms energy: -241.382439 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -74.642 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -681.653506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.653506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.700053 (E_RNA) where: Base-Base interactions energy: -461.172 where: short stacking energy: -200.804 Base-Backbone interact. energy: -2.088 local terms energy: -220.440110 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -59.615 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -660.497112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.497112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.126415 (E_RNA) where: Base-Base interactions energy: -434.020 where: short stacking energy: -192.592 Base-Backbone interact. energy: 1.457 local terms energy: -230.564215 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -58.755 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -649.578026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.578026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.476011 (E_RNA) where: Base-Base interactions energy: -446.513 where: short stacking energy: -187.046 Base-Backbone interact. energy: -0.130 local terms energy: -204.832620 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -617.506927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.506927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.332215 (E_RNA) where: Base-Base interactions energy: -424.603 where: short stacking energy: -174.388 Base-Backbone interact. energy: -0.686 local terms energy: -193.042428 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -614.604318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.604318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.233041 (E_RNA) where: Base-Base interactions energy: -413.773 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.610 local terms energy: -202.850607 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -560.506624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.506624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.894091 (E_RNA) where: Base-Base interactions energy: -381.941 where: short stacking energy: -159.115 Base-Backbone interact. energy: 0.244 local terms energy: -183.197525 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -819.222348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.222348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.185040 (E_RNA) where: Base-Base interactions energy: -560.608 where: short stacking energy: -236.880 Base-Backbone interact. energy: -1.692 local terms energy: -258.885082 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -74.326 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -792.226416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.226416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.294740 (E_RNA) where: Base-Base interactions energy: -533.608 where: short stacking energy: -224.184 Base-Backbone interact. energy: -0.575 local terms energy: -260.112082 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -75.721 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -806.098985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.098985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.877243 (E_RNA) where: Base-Base interactions energy: -558.395 where: short stacking energy: -243.342 Base-Backbone interact. energy: -0.768 local terms energy: -250.714231 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -76.030 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -765.307705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.307705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.937978 (E_RNA) where: Base-Base interactions energy: -538.271 where: short stacking energy: -230.687 Base-Backbone interact. energy: 0.179 local terms energy: -229.846380 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -68.911 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -686.236804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.236804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.758643 (E_RNA) where: Base-Base interactions energy: -471.505 where: short stacking energy: -214.497 Base-Backbone interact. energy: -0.054 local terms energy: -216.199778 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -66.685 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -667.317323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.317323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.637030 (E_RNA) where: Base-Base interactions energy: -441.380 where: short stacking energy: -199.242 Base-Backbone interact. energy: -0.126 local terms energy: -227.131383 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -63.015 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -629.917630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.917630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.711410 (E_RNA) where: Base-Base interactions energy: -421.025 where: short stacking energy: -178.874 Base-Backbone interact. energy: -1.337 local terms energy: -209.349972 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 1.794 (S_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: 257 Temperature: 1.250000 Total energy: -629.070685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.070685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.633361 (E_RNA) where: Base-Base interactions energy: -421.395 where: short stacking energy: -194.880 Base-Backbone interact. energy: 0.613 local terms energy: -210.851483 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -62.569 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -601.114296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.114296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.543900 (E_RNA) where: Base-Base interactions energy: -425.595 where: short stacking energy: -185.047 Base-Backbone interact. energy: -1.556 local terms energy: -176.392306 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -568.517290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.517290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.767962 (E_RNA) where: Base-Base interactions energy: -380.159 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.817 local terms energy: -189.791047 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -832.973957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.973957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.372647 (E_RNA) where: Base-Base interactions energy: -591.374 where: short stacking energy: -247.339 Base-Backbone interact. energy: -0.144 local terms energy: -243.854225 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -73.791 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -795.371660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.371660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.904491 (E_RNA) where: Base-Base interactions energy: -536.810 where: short stacking energy: -229.983 Base-Backbone interact. energy: -0.555 local terms energy: -259.539290 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -74.609 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -802.948353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.948353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.324198 (E_RNA) where: Base-Base interactions energy: -551.713 where: short stacking energy: -237.207 Base-Backbone interact. energy: -0.835 local terms energy: -252.776147 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -55.254 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -71.035 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -773.284428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.284428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.862114 (E_RNA) where: Base-Base interactions energy: -530.627 where: short stacking energy: -217.198 Base-Backbone interact. energy: -1.105 local terms energy: -244.129510 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -73.878 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -713.549301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.549301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.172075 (E_RNA) where: Base-Base interactions energy: -482.832 where: short stacking energy: -207.131 Base-Backbone interact. energy: -2.122 local terms energy: -230.218238 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -67.429 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -669.810674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.810674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.537729 (E_RNA) where: Base-Base interactions energy: -462.795 where: short stacking energy: -195.631 Base-Backbone interact. energy: -0.112 local terms energy: -209.630693 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -55.402 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -637.214050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.214050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.893168 (E_RNA) where: Base-Base interactions energy: -434.358 where: short stacking energy: -187.930 Base-Backbone interact. energy: 1.691 local terms energy: -206.225999 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -612.039447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.039447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.163568 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -180.032 Base-Backbone interact. energy: -2.086 local terms energy: -195.948788 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -592.969189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.719744 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.832 local terms energy: -189.689578 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -601.573679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.573679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.059700 (E_RNA) where: Base-Base interactions energy: -401.425 where: short stacking energy: -183.441 Base-Backbone interact. energy: -0.981 local terms energy: -202.653497 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -821.031176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.031176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.570279 (E_RNA) where: Base-Base interactions energy: -569.243 where: short stacking energy: -249.447 Base-Backbone interact. energy: -0.474 local terms energy: -252.853177 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -79.673 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -830.100645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.100645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.411177 (E_RNA) where: Base-Base interactions energy: -577.021 where: short stacking energy: -239.873 Base-Backbone interact. energy: -0.214 local terms energy: -255.176101 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -56.102 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -66.243 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -792.516815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.516815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.255278 (E_RNA) where: Base-Base interactions energy: -546.051 where: short stacking energy: -230.982 Base-Backbone interact. energy: -0.295 local terms energy: -247.909418 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -74.455 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -774.317706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.317706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.718605 (E_RNA) where: Base-Base interactions energy: -537.296 where: short stacking energy: -238.790 Base-Backbone interact. energy: -0.263 local terms energy: -238.159496 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -76.759 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -653.948536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.948536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.095205 (E_RNA) where: Base-Base interactions energy: -436.887 where: short stacking energy: -193.756 Base-Backbone interact. energy: -1.194 local terms energy: -218.014050 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -57.891 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -677.330053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.330053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.280924 (E_RNA) where: Base-Base interactions energy: -455.095 where: short stacking energy: -197.257 Base-Backbone interact. energy: -0.409 local terms energy: -224.776853 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -61.009 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -656.359065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.359065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.372063 (E_RNA) where: Base-Base interactions energy: -445.525 where: short stacking energy: -198.646 Base-Backbone interact. energy: -0.258 local terms energy: -211.589333 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -55.729 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -624.180441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.180441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.920683 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -177.015 Base-Backbone interact. energy: -0.445 local terms energy: -205.355413 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -606.962957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.962957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.724097 (E_RNA) where: Base-Base interactions energy: -407.420 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.082 local terms energy: -203.222608 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -591.880962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.880962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.469484 (E_RNA) where: Base-Base interactions energy: -405.033 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.129 local terms energy: -187.307473 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -842.920415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.920415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.057828 (E_RNA) where: Base-Base interactions energy: -580.676 where: short stacking energy: -252.602 Base-Backbone interact. energy: -0.600 local terms energy: -262.782116 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -84.871 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -810.068820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.068820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.726078 (E_RNA) where: Base-Base interactions energy: -560.798 where: short stacking energy: -230.765 Base-Backbone interact. energy: -0.485 local terms energy: -250.443561 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -73.770 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -811.895058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.895058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.395347 (E_RNA) where: Base-Base interactions energy: -555.178 where: short stacking energy: -218.111 Base-Backbone interact. energy: 0.771 local terms energy: -258.988187 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -71.330 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -763.929568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.929568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.311896 (E_RNA) where: Base-Base interactions energy: -517.441 where: short stacking energy: -208.819 Base-Backbone interact. energy: -0.648 local terms energy: -247.222116 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -73.650 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -665.748343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.748343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.510396 (E_RNA) where: Base-Base interactions energy: -447.793 where: short stacking energy: -189.671 Base-Backbone interact. energy: -1.352 local terms energy: -217.365359 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -54.841 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -673.271597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.271597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.834602 (E_RNA) where: Base-Base interactions energy: -452.310 where: short stacking energy: -193.458 Base-Backbone interact. energy: 0.384 local terms energy: -223.908855 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -62.118 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -643.675949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.675949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.056252 (E_RNA) where: Base-Base interactions energy: -447.973 where: short stacking energy: -170.724 Base-Backbone interact. energy: 1.214 local terms energy: -198.297154 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -609.332300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.332300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.328610 (E_RNA) where: Base-Base interactions energy: -403.773 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.737 local terms energy: -206.818617 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -588.140909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.140909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.795579 (E_RNA) where: Base-Base interactions energy: -401.182 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.557 local terms energy: -188.056407 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -587.279074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.279074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.287218 (E_RNA) where: Base-Base interactions energy: -402.142 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.867 local terms energy: -185.278485 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -846.271814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.271814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.410427 (E_RNA) where: Base-Base interactions energy: -579.587 where: short stacking energy: -237.420 Base-Backbone interact. energy: 0.875 local terms energy: -269.697898 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -44.863 tors. eta vs tors. theta energy: -77.363 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -807.482782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.482782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.188298 (E_RNA) where: Base-Base interactions energy: -563.488 where: short stacking energy: -227.790 Base-Backbone interact. energy: -0.659 local terms energy: -246.041301 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -67.100 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -781.890720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.890720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.968690 (E_RNA) where: Base-Base interactions energy: -538.699 where: short stacking energy: -228.268 Base-Backbone interact. energy: -0.522 local terms energy: -243.747806 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -68.066 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -767.899492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.899492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.223174 (E_RNA) where: Base-Base interactions energy: -518.571 where: short stacking energy: -217.497 Base-Backbone interact. energy: -0.666 local terms energy: -249.985968 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -70.841 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -662.404167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.404167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.602134 (E_RNA) where: Base-Base interactions energy: -456.393 where: short stacking energy: -191.951 Base-Backbone interact. energy: -1.051 local terms energy: -206.158732 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -659.936960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.936960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.941315 (E_RNA) where: Base-Base interactions energy: -434.379 where: short stacking energy: -198.308 Base-Backbone interact. energy: -0.197 local terms energy: -229.365360 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -62.939 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -645.311854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.311854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.166325 (E_RNA) where: Base-Base interactions energy: -429.025 where: short stacking energy: -195.638 Base-Backbone interact. energy: 1.817 local terms energy: -220.958711 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -61.537 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -641.235982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.235982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.581831 (E_RNA) where: Base-Base interactions energy: -441.485 where: short stacking energy: -190.871 Base-Backbone interact. energy: -0.252 local terms energy: -200.845104 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -54.567 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -611.417031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.417031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.016804 (E_RNA) where: Base-Base interactions energy: -409.530 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.916 local terms energy: -205.570807 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -567.585473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.585473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.120574 (E_RNA) where: Base-Base interactions energy: -397.641 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.905 local terms energy: -173.575310 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -842.418284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.418284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.246712 (E_RNA) where: Base-Base interactions energy: -572.821 where: short stacking energy: -249.953 Base-Backbone interact. energy: 0.616 local terms energy: -272.041678 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -84.374 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -815.161862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.161862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.949918 (E_RNA) where: Base-Base interactions energy: -563.929 where: short stacking energy: -244.067 Base-Backbone interact. energy: -0.759 local terms energy: -252.261270 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -80.165 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -804.490287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.490287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.941165 (E_RNA) where: Base-Base interactions energy: -551.259 where: short stacking energy: -238.510 Base-Backbone interact. energy: 2.305 local terms energy: -256.987378 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -75.537 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -764.262370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.262370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.036798 (E_RNA) where: Base-Base interactions energy: -517.568 where: short stacking energy: -222.404 Base-Backbone interact. energy: -0.608 local terms energy: -246.860682 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -71.356 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -672.323689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.323689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.693467 (E_RNA) where: Base-Base interactions energy: -447.667 where: short stacking energy: -212.257 Base-Backbone interact. energy: 1.942 local terms energy: -229.968085 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -67.896 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -658.928785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.928785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.930156 (E_RNA) where: Base-Base interactions energy: -421.305 where: short stacking energy: -185.540 Base-Backbone interact. energy: -1.111 local terms energy: -238.514818 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -627.336966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.336966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.629741 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -179.898 Base-Backbone interact. energy: -0.796 local terms energy: -198.411002 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -614.271439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.271439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.257303 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.304 local terms energy: -209.598701 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -620.486835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.486835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.495151 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -177.578 Base-Backbone interact. energy: -0.151 local terms energy: -206.254547 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -597.972937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.972937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.797949 (E_RNA) where: Base-Base interactions energy: -400.649 where: short stacking energy: -166.919 Base-Backbone interact. energy: 0.260 local terms energy: -206.408729 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 8.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -832.992628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.992628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.264063 (E_RNA) where: Base-Base interactions energy: -565.558 where: short stacking energy: -241.490 Base-Backbone interact. energy: -0.307 local terms energy: -268.398520 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -75.573 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -805.389096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.389096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.210375 (E_RNA) where: Base-Base interactions energy: -558.875 where: short stacking energy: -232.292 Base-Backbone interact. energy: -0.404 local terms energy: -247.931274 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -78.622 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -789.578658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.578658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.289054 (E_RNA) where: Base-Base interactions energy: -560.395 where: short stacking energy: -243.436 Base-Backbone interact. energy: 0.918 local terms energy: -233.811634 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -76.847 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -756.119598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.119598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.732236 (E_RNA) where: Base-Base interactions energy: -525.522 where: short stacking energy: -218.845 Base-Backbone interact. energy: -1.079 local terms energy: -231.131108 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -68.746 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -679.345268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.345268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.105652 (E_RNA) where: Base-Base interactions energy: -439.859 where: short stacking energy: -181.959 Base-Backbone interact. energy: -0.655 local terms energy: -239.591892 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -58.003 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -647.960697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.960697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.001331 (E_RNA) where: Base-Base interactions energy: -439.437 where: short stacking energy: -192.123 Base-Backbone interact. energy: 0.893 local terms energy: -210.457547 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -648.972538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.972538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.593822 (E_RNA) where: Base-Base interactions energy: -425.481 where: short stacking energy: -182.816 Base-Backbone interact. energy: -0.202 local terms energy: -224.911006 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -62.734 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -626.030939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.030939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.680823 (E_RNA) where: Base-Base interactions energy: -417.375 where: short stacking energy: -175.679 Base-Backbone interact. energy: 1.825 local terms energy: -212.129946 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -628.162957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.162957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.549701 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -177.350 Base-Backbone interact. energy: -0.251 local terms energy: -208.704987 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -595.470276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.470276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.212210 (E_RNA) where: Base-Base interactions energy: -395.042 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.990 local terms energy: -205.181155 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -817.745489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.745489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.943822 (E_RNA) where: Base-Base interactions energy: -568.184 where: short stacking energy: -237.228 Base-Backbone interact. energy: -1.255 local terms energy: -249.504601 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -75.038 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -815.154992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.154992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.358062 (E_RNA) where: Base-Base interactions energy: -567.932 where: short stacking energy: -252.837 Base-Backbone interact. energy: 0.101 local terms energy: -248.527226 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -75.546 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -785.534280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.534280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.301769 (E_RNA) where: Base-Base interactions energy: -534.545 where: short stacking energy: -226.325 Base-Backbone interact. energy: 0.677 local terms energy: -254.434259 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -73.819 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -770.603250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.603250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.236601 (E_RNA) where: Base-Base interactions energy: -521.641 where: short stacking energy: -215.405 Base-Backbone interact. energy: -1.075 local terms energy: -249.520783 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -68.970 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -669.349822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.349822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.282940 (E_RNA) where: Base-Base interactions energy: -448.317 where: short stacking energy: -200.767 Base-Backbone interact. energy: -0.206 local terms energy: -222.759859 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -637.383432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.383432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.093421 (E_RNA) where: Base-Base interactions energy: -422.997 where: short stacking energy: -187.828 Base-Backbone interact. energy: -0.984 local terms energy: -214.113000 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -53.228 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -622.413949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.413949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.659119 (E_RNA) where: Base-Base interactions energy: -422.349 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.676 local terms energy: -201.633536 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -633.323621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.323621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.894304 (E_RNA) where: Base-Base interactions energy: -425.795 where: short stacking energy: -191.813 Base-Backbone interact. energy: 3.828 local terms energy: -214.927506 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -609.145117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.145117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.488419 (E_RNA) where: Base-Base interactions energy: -406.138 where: short stacking energy: -179.922 Base-Backbone interact. energy: -0.817 local terms energy: -209.534097 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -58.468 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -619.087664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.087664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.640249 (E_RNA) where: Base-Base interactions energy: -430.262 where: short stacking energy: -182.661 Base-Backbone interact. energy: -0.850 local terms energy: -190.528298 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -831.060742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.060742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.298522 (E_RNA) where: Base-Base interactions energy: -569.105 where: short stacking energy: -239.886 Base-Backbone interact. energy: -1.284 local terms energy: -262.909418 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -74.389 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -809.537890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.537890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.522334 (E_RNA) where: Base-Base interactions energy: -546.058 where: short stacking energy: -224.596 Base-Backbone interact. energy: -1.018 local terms energy: -263.446351 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -40.619 tors. eta vs tors. theta energy: -76.746 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -792.382296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.382296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.134392 (E_RNA) where: Base-Base interactions energy: -536.855 where: short stacking energy: -239.126 Base-Backbone interact. energy: -0.824 local terms energy: -255.455357 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -70.338 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -753.538667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.538667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.459058 (E_RNA) where: Base-Base interactions energy: -505.878 where: short stacking energy: -224.821 Base-Backbone interact. energy: -0.554 local terms energy: -249.026771 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -71.392 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -691.133141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.133141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.660141 (E_RNA) where: Base-Base interactions energy: -465.018 where: short stacking energy: -207.357 Base-Backbone interact. energy: -1.177 local terms energy: -227.465175 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -66.586 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -641.260842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.260842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.909658 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.638 local terms energy: -210.561959 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -638.884522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.884522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.103671 (E_RNA) where: Base-Base interactions energy: -414.876 where: short stacking energy: -186.122 Base-Backbone interact. energy: 1.134 local terms energy: -226.361036 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -56.908 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -616.059793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.059793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.865806 (E_RNA) where: Base-Base interactions energy: -422.939 where: short stacking energy: -185.702 Base-Backbone interact. energy: -0.128 local terms energy: -195.798826 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -53.067 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -608.582242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.582242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.964947 (E_RNA) where: Base-Base interactions energy: -400.486 where: short stacking energy: -174.807 Base-Backbone interact. energy: -0.174 local terms energy: -209.304942 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -580.856644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.856644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.641397 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -176.133 Base-Backbone interact. energy: -0.327 local terms energy: -168.256030 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -818.342187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.342187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.222338 (E_RNA) where: Base-Base interactions energy: -571.963 where: short stacking energy: -246.250 Base-Backbone interact. energy: -0.272 local terms energy: -247.988004 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -75.209 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -798.546556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.546556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.306733 (E_RNA) where: Base-Base interactions energy: -541.516 where: short stacking energy: -231.446 Base-Backbone interact. energy: -1.177 local terms energy: -256.613558 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -68.432 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -786.887736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.887736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.139601 (E_RNA) where: Base-Base interactions energy: -532.713 where: short stacking energy: -237.206 Base-Backbone interact. energy: -0.347 local terms energy: -256.078996 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -74.924 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -763.647356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.647356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.421794 (E_RNA) where: Base-Base interactions energy: -520.441 where: short stacking energy: -229.997 Base-Backbone interact. energy: -0.591 local terms energy: -243.389577 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -63.230 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -679.420321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.420321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.371474 (E_RNA) where: Base-Base interactions energy: -444.777 where: short stacking energy: -193.586 Base-Backbone interact. energy: -1.900 local terms energy: -233.694519 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -59.584 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -634.377332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.377332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.262330 (E_RNA) where: Base-Base interactions energy: -441.495 where: short stacking energy: -177.193 Base-Backbone interact. energy: -1.425 local terms energy: -200.341643 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -627.837554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.837554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.426087 (E_RNA) where: Base-Base interactions energy: -415.419 where: short stacking energy: -185.642 Base-Backbone interact. energy: -0.942 local terms energy: -213.065709 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -55.322 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -620.290369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.290369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.654826 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -174.833 Base-Backbone interact. energy: 0.466 local terms energy: -210.467180 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -56.702 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -604.816243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.816243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.568919 (E_RNA) where: Base-Base interactions energy: -423.787 where: short stacking energy: -171.813 Base-Backbone interact. energy: 0.291 local terms energy: -184.072269 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -599.757295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.757295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.336454 (E_RNA) where: Base-Base interactions energy: -402.406 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.330 local terms energy: -198.600450 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -818.917113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.917113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.740349 (E_RNA) where: Base-Base interactions energy: -555.134 where: short stacking energy: -215.094 Base-Backbone interact. energy: -0.219 local terms energy: -264.387399 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -72.957 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -790.698056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.698056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.827178 (E_RNA) where: Base-Base interactions energy: -546.334 where: short stacking energy: -228.199 Base-Backbone interact. energy: -0.799 local terms energy: -246.693580 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -73.270 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -795.991393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.991393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.585655 (E_RNA) where: Base-Base interactions energy: -545.434 where: short stacking energy: -233.969 Base-Backbone interact. energy: 0.752 local terms energy: -252.903643 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -75.847 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -763.798769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.798769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.593613 (E_RNA) where: Base-Base interactions energy: -522.632 where: short stacking energy: -221.285 Base-Backbone interact. energy: 2.154 local terms energy: -245.116022 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -70.798 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -660.074207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.074207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.144575 (E_RNA) where: Base-Base interactions energy: -447.885 where: short stacking energy: -197.440 Base-Backbone interact. energy: -3.628 local terms energy: -212.631755 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -53.450 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -643.783956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.783956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.754902 (E_RNA) where: Base-Base interactions energy: -452.191 where: short stacking energy: -177.800 Base-Backbone interact. energy: -1.025 local terms energy: -191.538970 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -613.321365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.321365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.462748 (E_RNA) where: Base-Base interactions energy: -420.583 where: short stacking energy: -178.823 Base-Backbone interact. energy: -0.763 local terms energy: -193.116230 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -637.786490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.786490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.159406 (E_RNA) where: Base-Base interactions energy: -441.342 where: short stacking energy: -172.566 Base-Backbone interact. energy: -0.799 local terms energy: -199.019044 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -598.586747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.586747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.648952 (E_RNA) where: Base-Base interactions energy: -399.296 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.502 local terms energy: -201.851078 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -582.446128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.446128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840060 (E_RNA) where: Base-Base interactions energy: -392.520 where: short stacking energy: -171.786 Base-Backbone interact. energy: 0.854 local terms energy: -195.174585 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -59.127 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -816.228397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.228397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.640089 (E_RNA) where: Base-Base interactions energy: -555.887 where: short stacking energy: -239.287 Base-Backbone interact. energy: -1.558 local terms energy: -260.194998 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -74.483 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -786.395193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.395193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.879510 (E_RNA) where: Base-Base interactions energy: -562.482 where: short stacking energy: -236.951 Base-Backbone interact. energy: -0.759 local terms energy: -225.638163 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -71.532 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -782.681687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.681687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.797477 (E_RNA) where: Base-Base interactions energy: -538.419 where: short stacking energy: -226.519 Base-Backbone interact. energy: -0.315 local terms energy: -246.063001 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -75.870 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -764.868784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.868784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.195809 (E_RNA) where: Base-Base interactions energy: -518.260 where: short stacking energy: -229.726 Base-Backbone interact. energy: 0.007 local terms energy: -248.942736 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -72.228 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -662.520293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.520293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.344825 (E_RNA) where: Base-Base interactions energy: -443.140 where: short stacking energy: -197.875 Base-Backbone interact. energy: -1.059 local terms energy: -219.145781 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -59.915 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -668.875986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.875986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.880497 (E_RNA) where: Base-Base interactions energy: -448.642 where: short stacking energy: -194.723 Base-Backbone interact. energy: -1.189 local terms energy: -221.049116 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -665.252866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.252866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.319666 (E_RNA) where: Base-Base interactions energy: -456.531 where: short stacking energy: -217.459 Base-Backbone interact. energy: -1.088 local terms energy: -210.701155 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -59.280 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -631.595031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.595031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.076953 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.558 local terms energy: -220.736271 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -56.202 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -597.423350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.423350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.828644 (E_RNA) where: Base-Base interactions energy: -401.927 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.282 local terms energy: -197.620197 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -583.851315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.851315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.091603 (E_RNA) where: Base-Base interactions energy: -400.900 where: short stacking energy: -176.486 Base-Backbone interact. energy: 1.298 local terms energy: -185.489757 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -809.893244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.893244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.823332 (E_RNA) where: Base-Base interactions energy: -554.304 where: short stacking energy: -227.965 Base-Backbone interact. energy: -0.201 local terms energy: -257.318355 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -42.198 tors. eta vs tors. theta energy: -76.382 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -791.469304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.469304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.032110 (E_RNA) where: Base-Base interactions energy: -553.873 where: short stacking energy: -230.834 Base-Backbone interact. energy: -1.205 local terms energy: -236.953453 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -71.078 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -780.696765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.696765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.561211 (E_RNA) where: Base-Base interactions energy: -555.740 where: short stacking energy: -236.235 Base-Backbone interact. energy: -1.048 local terms energy: -225.772502 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -69.264 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -763.796346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.796346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.414360 (E_RNA) where: Base-Base interactions energy: -532.565 where: short stacking energy: -229.673 Base-Backbone interact. energy: 0.406 local terms energy: -234.255887 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -71.072 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -662.062722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.062722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.171038 (E_RNA) where: Base-Base interactions energy: -452.251 where: short stacking energy: -201.715 Base-Backbone interact. energy: -0.697 local terms energy: -210.223273 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -646.255474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.255474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.534497 (E_RNA) where: Base-Base interactions energy: -436.128 where: short stacking energy: -182.647 Base-Backbone interact. energy: -0.695 local terms energy: -210.711234 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -54.800 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -640.514614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.514614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.415120 (E_RNA) where: Base-Base interactions energy: -425.705 where: short stacking energy: -187.625 Base-Backbone interact. energy: 0.038 local terms energy: -216.748001 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -61.923 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -619.125753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.125753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.099519 (E_RNA) where: Base-Base interactions energy: -421.357 where: short stacking energy: -171.738 Base-Backbone interact. energy: -0.319 local terms energy: -199.423590 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -587.066112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.066112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.064241 (E_RNA) where: Base-Base interactions energy: -386.723 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.515 local terms energy: -205.826755 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -604.682778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.682778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.046411 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -162.333 Base-Backbone interact. energy: 0.017 local terms energy: -206.614600 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -56.933 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -816.051885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.051885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.400127 (E_RNA) where: Base-Base interactions energy: -549.412 where: short stacking energy: -240.998 Base-Backbone interact. energy: -2.124 local terms energy: -266.864168 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -78.596 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -804.445085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.445085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.982881 (E_RNA) where: Base-Base interactions energy: -548.371 where: short stacking energy: -231.630 Base-Backbone interact. energy: -1.608 local terms energy: -258.004149 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -78.060 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -771.009892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.009892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.553111 (E_RNA) where: Base-Base interactions energy: -524.036 where: short stacking energy: -211.580 Base-Backbone interact. energy: -1.165 local terms energy: -248.352305 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -58.208 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -68.642 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -771.392580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.392580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.355909 (E_RNA) where: Base-Base interactions energy: -525.501 where: short stacking energy: -221.250 Base-Backbone interact. energy: -1.006 local terms energy: -245.848373 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -71.550 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -678.167242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.167242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.399050 (E_RNA) where: Base-Base interactions energy: -448.518 where: short stacking energy: -209.105 Base-Backbone interact. energy: -0.564 local terms energy: -230.316720 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -61.595 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -657.110547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.110547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.886077 (E_RNA) where: Base-Base interactions energy: -446.022 where: short stacking energy: -192.874 Base-Backbone interact. energy: -1.728 local terms energy: -211.136537 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -630.517355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.517355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.242883 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -177.816 Base-Backbone interact. energy: -0.857 local terms energy: -195.037243 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -629.042975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.042975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.535902 (E_RNA) where: Base-Base interactions energy: -426.696 where: short stacking energy: -190.644 Base-Backbone interact. energy: -0.523 local terms energy: -203.317067 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -592.342153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.342153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.780147 (E_RNA) where: Base-Base interactions energy: -393.617 where: short stacking energy: -171.433 Base-Backbone interact. energy: -1.251 local terms energy: -200.912480 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -54.373 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -601.541278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.541278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.300472 (E_RNA) where: Base-Base interactions energy: -400.078 where: short stacking energy: -161.972 Base-Backbone interact. energy: 0.323 local terms energy: -204.546092 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -821.780191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.780191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.663383 (E_RNA) where: Base-Base interactions energy: -570.518 where: short stacking energy: -235.540 Base-Backbone interact. energy: -0.089 local terms energy: -252.056223 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -70.521 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -800.418843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.418843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.154348 (E_RNA) where: Base-Base interactions energy: -549.881 where: short stacking energy: -228.227 Base-Backbone interact. energy: -0.278 local terms energy: -251.995353 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -71.157 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -760.805408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.805408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.222120 (E_RNA) where: Base-Base interactions energy: -533.863 where: short stacking energy: -226.193 Base-Backbone interact. energy: -0.574 local terms energy: -229.785076 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -779.078431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.078431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.897316 (E_RNA) where: Base-Base interactions energy: -539.298 where: short stacking energy: -213.873 Base-Backbone interact. energy: -0.764 local terms energy: -239.835539 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -67.660 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -652.876740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.876740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.207166 (E_RNA) where: Base-Base interactions energy: -454.500 where: short stacking energy: -189.281 Base-Backbone interact. energy: -1.294 local terms energy: -197.413501 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -669.597976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.597976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.262303 (E_RNA) where: Base-Base interactions energy: -445.445 where: short stacking energy: -201.855 Base-Backbone interact. energy: -0.917 local terms energy: -224.900033 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -60.478 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -599.406088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.406088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.937244 (E_RNA) where: Base-Base interactions energy: -412.578 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.468 local terms energy: -191.891038 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -54.786 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -620.577821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.577821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.459898 (E_RNA) where: Base-Base interactions energy: -412.765 where: short stacking energy: -184.928 Base-Backbone interact. energy: -0.249 local terms energy: -210.446583 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -589.214804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.214804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.119322 (E_RNA) where: Base-Base interactions energy: -407.264 where: short stacking energy: -176.598 Base-Backbone interact. energy: 0.273 local terms energy: -186.128447 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -608.471169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.471169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.062750 (E_RNA) where: Base-Base interactions energy: -403.378 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.411 local terms energy: -206.273546 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -811.735401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.735401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.030350 (E_RNA) where: Base-Base interactions energy: -557.168 where: short stacking energy: -248.733 Base-Backbone interact. energy: -0.057 local terms energy: -255.805506 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -75.359 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -799.944467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.944467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.298047 (E_RNA) where: Base-Base interactions energy: -536.158 where: short stacking energy: -223.134 Base-Backbone interact. energy: -1.473 local terms energy: -263.666674 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -75.582 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -779.149581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.149581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.855268 (E_RNA) where: Base-Base interactions energy: -541.395 where: short stacking energy: -218.487 Base-Backbone interact. energy: -0.517 local terms energy: -239.944059 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -68.066 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -760.980079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.980079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.793059 (E_RNA) where: Base-Base interactions energy: -519.579 where: short stacking energy: -207.621 Base-Backbone interact. energy: -0.266 local terms energy: -242.948802 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -70.226 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -666.519158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.519158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.167518 (E_RNA) where: Base-Base interactions energy: -453.297 where: short stacking energy: -202.609 Base-Backbone interact. energy: 0.064 local terms energy: -216.935093 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -646.271052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.271052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.965620 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -185.943 Base-Backbone interact. energy: 0.594 local terms energy: -215.346653 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -629.692289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.692289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.989278 (E_RNA) where: Base-Base interactions energy: -439.216 where: short stacking energy: -179.314 Base-Backbone interact. energy: -1.533 local terms energy: -191.240262 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -55.867 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -613.638873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.638873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.167305 (E_RNA) where: Base-Base interactions energy: -417.234 where: short stacking energy: -185.251 Base-Backbone interact. energy: -0.498 local terms energy: -197.435673 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -598.762514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.762514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.126483 (E_RNA) where: Base-Base interactions energy: -408.181 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.122 local terms energy: -193.823142 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -620.523377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.523377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.593460 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -173.107 Base-Backbone interact. energy: -0.533 local terms energy: -216.056689 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -53.487 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -816.983176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.983176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.280031 (E_RNA) where: Base-Base interactions energy: -566.121 where: short stacking energy: -230.739 Base-Backbone interact. energy: -1.275 local terms energy: -250.883390 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -69.565 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -799.724308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.724308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.889861 (E_RNA) where: Base-Base interactions energy: -547.566 where: short stacking energy: -217.846 Base-Backbone interact. energy: -1.103 local terms energy: -253.220871 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -72.422 Dist. restrs. and SS energy: 2.166 (S_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: 273 Temperature: 1.000000 Total energy: -771.500085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.500085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.032810 (E_RNA) where: Base-Base interactions energy: -529.809 where: short stacking energy: -215.090 Base-Backbone interact. energy: -0.176 local terms energy: -245.047848 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -70.011 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -752.092206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.092206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.275679 (E_RNA) where: Base-Base interactions energy: -507.983 where: short stacking energy: -212.859 Base-Backbone interact. energy: -0.726 local terms energy: -244.566339 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -69.797 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -654.152943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.152943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.384668 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -182.893 Base-Backbone interact. energy: -0.528 local terms energy: -226.419418 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -59.167 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -657.876670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.876670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.880714 (E_RNA) where: Base-Base interactions energy: -452.100 where: short stacking energy: -184.634 Base-Backbone interact. energy: -1.251 local terms energy: -205.530524 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -56.747 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -660.553361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.553361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.032044 (E_RNA) where: Base-Base interactions energy: -454.866 where: short stacking energy: -180.640 Base-Backbone interact. energy: 3.265 local terms energy: -210.430736 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -61.786 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -630.272274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.272274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.985919 (E_RNA) where: Base-Base interactions energy: -419.193 where: short stacking energy: -173.122 Base-Backbone interact. energy: 0.378 local terms energy: -213.170245 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -605.957688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.957688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.265735 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -177.964 Base-Backbone interact. energy: -2.046 local terms energy: -193.827816 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -587.941765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.941765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.119927 (E_RNA) where: Base-Base interactions energy: -385.476 where: short stacking energy: -162.459 Base-Backbone interact. energy: 4.451 local terms energy: -209.094939 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -829.722535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.722535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.309253 (E_RNA) where: Base-Base interactions energy: -571.326 where: short stacking energy: -244.820 Base-Backbone interact. energy: -0.800 local terms energy: -258.183088 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -809.549513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.549513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.228539 (E_RNA) where: Base-Base interactions energy: -564.603 where: short stacking energy: -236.832 Base-Backbone interact. energy: -1.118 local terms energy: -245.508074 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -54.106 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -71.772 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -788.178599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.178599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.040368 (E_RNA) where: Base-Base interactions energy: -548.996 where: short stacking energy: -228.871 Base-Backbone interact. energy: -0.496 local terms energy: -239.548260 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -76.737 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -760.812899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.812899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.598407 (E_RNA) where: Base-Base interactions energy: -526.776 where: short stacking energy: -223.252 Base-Backbone interact. energy: -1.406 local terms energy: -235.416327 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -68.682 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -690.165630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.165630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.975892 (E_RNA) where: Base-Base interactions energy: -449.250 where: short stacking energy: -195.889 Base-Backbone interact. energy: -0.223 local terms energy: -243.502912 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -60.691 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -655.778685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.778685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.629570 (E_RNA) where: Base-Base interactions energy: -448.808 where: short stacking energy: -184.019 Base-Backbone interact. energy: -1.259 local terms energy: -207.563336 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -656.162524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.162524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.800068 (E_RNA) where: Base-Base interactions energy: -436.204 where: short stacking energy: -197.856 Base-Backbone interact. energy: 0.022 local terms energy: -220.617786 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -36.507 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -67.487 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -632.880384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.880384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.269473 (E_RNA) where: Base-Base interactions energy: -414.795 where: short stacking energy: -185.700 Base-Backbone interact. energy: -0.268 local terms energy: -219.207076 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -608.892781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.892781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.794779 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -179.002 Base-Backbone interact. energy: -0.274 local terms energy: -189.235493 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -578.759960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.759960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.410927 (E_RNA) where: Base-Base interactions energy: -391.609 where: short stacking energy: -171.298 Base-Backbone interact. energy: 1.046 local terms energy: -193.847614 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -814.061273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.061273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.086479 (E_RNA) where: Base-Base interactions energy: -553.266 where: short stacking energy: -244.864 Base-Backbone interact. energy: 0.646 local terms energy: -262.466636 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -77.407 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -809.600017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.600017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.404561 (E_RNA) where: Base-Base interactions energy: -552.077 where: short stacking energy: -221.507 Base-Backbone interact. energy: -0.268 local terms energy: -260.059984 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -73.912 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -795.844796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.844796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.166874 (E_RNA) where: Base-Base interactions energy: -548.556 where: short stacking energy: -243.211 Base-Backbone interact. energy: -0.655 local terms energy: -248.955994 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -70.789 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -771.586086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.586086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.523269 (E_RNA) where: Base-Base interactions energy: -535.398 where: short stacking energy: -225.858 Base-Backbone interact. energy: -2.088 local terms energy: -235.038132 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -72.002 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -678.523825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.523825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.762823 (E_RNA) where: Base-Base interactions energy: -447.080 where: short stacking energy: -205.469 Base-Backbone interact. energy: -0.123 local terms energy: -232.559627 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -62.782 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -649.424745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.424745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.165239 (E_RNA) where: Base-Base interactions energy: -439.131 where: short stacking energy: -181.145 Base-Backbone interact. energy: -0.132 local terms energy: -210.902459 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -55.214 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -651.263423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.263423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.294225 (E_RNA) where: Base-Base interactions energy: -454.796 where: short stacking energy: -193.518 Base-Backbone interact. energy: -0.395 local terms energy: -197.103132 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -55.182 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -594.425543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.425543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.024678 (E_RNA) where: Base-Base interactions energy: -393.878 where: short stacking energy: -173.562 Base-Backbone interact. energy: -0.605 local terms energy: -207.541382 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 7.599 (S_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: -609.396786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.396786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.591664 (E_RNA) where: Base-Base interactions energy: -422.747 where: short stacking energy: -172.856 Base-Backbone interact. energy: -0.783 local terms energy: -187.061263 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -575.073264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.073264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.835472 (E_RNA) where: Base-Base interactions energy: -384.855 where: short stacking energy: -163.212 Base-Backbone interact. energy: 2.675 local terms energy: -195.655135 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -822.068915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.068915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.294804 (E_RNA) where: Base-Base interactions energy: -565.025 where: short stacking energy: -226.892 Base-Backbone interact. energy: -1.132 local terms energy: -258.137693 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -73.426 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -809.796589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.796589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.657535 (E_RNA) where: Base-Base interactions energy: -548.562 where: short stacking energy: -231.790 Base-Backbone interact. energy: 1.174 local terms energy: -266.269506 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -73.659 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -764.335348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.335348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.227029 (E_RNA) where: Base-Base interactions energy: -531.418 where: short stacking energy: -219.914 Base-Backbone interact. energy: -2.393 local terms energy: -232.415470 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -762.354594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.354594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.261399 (E_RNA) where: Base-Base interactions energy: -531.676 where: short stacking energy: -220.877 Base-Backbone interact. energy: -1.193 local terms energy: -231.392755 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -69.375 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -664.388272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.388272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.349995 (E_RNA) where: Base-Base interactions energy: -448.344 where: short stacking energy: -195.681 Base-Backbone interact. energy: 0.110 local terms energy: -217.116072 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -63.126 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -662.832790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.832790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.014582 (E_RNA) where: Base-Base interactions energy: -431.967 where: short stacking energy: -188.227 Base-Backbone interact. energy: -0.559 local terms energy: -231.488652 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -59.936 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -623.660801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.660801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.552521 (E_RNA) where: Base-Base interactions energy: -429.336 where: short stacking energy: -185.434 Base-Backbone interact. energy: -1.259 local terms energy: -199.956864 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -56.127 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -622.626170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.626170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.446258 (E_RNA) where: Base-Base interactions energy: -411.459 where: short stacking energy: -158.887 Base-Backbone interact. energy: 2.762 local terms energy: -215.748559 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -619.480469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.480469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.899797 (E_RNA) where: Base-Base interactions energy: -418.168 where: short stacking energy: -176.178 Base-Backbone interact. energy: -0.825 local terms energy: -203.906799 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -604.726508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.726508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.706674 (E_RNA) where: Base-Base interactions energy: -423.278 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.936 local terms energy: -184.492506 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -821.612407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.612407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.532704 (E_RNA) where: Base-Base interactions energy: -553.967 where: short stacking energy: -235.403 Base-Backbone interact. energy: -0.705 local terms energy: -268.860979 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -74.349 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -795.628519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.628519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.815634 (E_RNA) where: Base-Base interactions energy: -553.150 where: short stacking energy: -239.080 Base-Backbone interact. energy: -0.685 local terms energy: -243.979972 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -786.931037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.931037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.076649 (E_RNA) where: Base-Base interactions energy: -529.067 where: short stacking energy: -223.427 Base-Backbone interact. energy: -1.285 local terms energy: -258.724186 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -74.727 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -762.741745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.741745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.009305 (E_RNA) where: Base-Base interactions energy: -525.011 where: short stacking energy: -217.916 Base-Backbone interact. energy: 1.819 local terms energy: -240.818082 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -64.677 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -670.904821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.904821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.526503 (E_RNA) where: Base-Base interactions energy: -443.237 where: short stacking energy: -205.489 Base-Backbone interact. energy: -0.498 local terms energy: -228.791707 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -59.313 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -651.569435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.569435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.046190 (E_RNA) where: Base-Base interactions energy: -437.242 where: short stacking energy: -184.959 Base-Backbone interact. energy: 0.940 local terms energy: -218.744473 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -630.856643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.856643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.789833 (E_RNA) where: Base-Base interactions energy: -443.585 where: short stacking energy: -188.470 Base-Backbone interact. energy: -0.066 local terms energy: -188.138783 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -59.006 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -640.731908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.731908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.667789 (E_RNA) where: Base-Base interactions energy: -426.476 where: short stacking energy: -178.400 Base-Backbone interact. energy: 4.011 local terms energy: -221.202022 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -58.608 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -610.092386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.092386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.240471 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -172.313 Base-Backbone interact. energy: -0.026 local terms energy: -198.591615 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -593.185972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.185972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.864170 (E_RNA) where: Base-Base interactions energy: -401.466 where: short stacking energy: -160.576 Base-Backbone interact. energy: -1.431 local terms energy: -190.967105 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -837.247462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.247462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.852708 (E_RNA) where: Base-Base interactions energy: -561.631 where: short stacking energy: -232.363 Base-Backbone interact. energy: -0.517 local terms energy: -276.705224 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -53.902 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -79.294 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -803.583152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.583152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.513205 (E_RNA) where: Base-Base interactions energy: -548.877 where: short stacking energy: -237.325 Base-Backbone interact. energy: -0.622 local terms energy: -256.014395 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -73.822 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -790.318013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.318013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.824237 (E_RNA) where: Base-Base interactions energy: -542.324 where: short stacking energy: -232.769 Base-Backbone interact. energy: -1.484 local terms energy: -248.016585 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -67.838 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -757.386392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.386392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.348148 (E_RNA) where: Base-Base interactions energy: -528.869 where: short stacking energy: -204.839 Base-Backbone interact. energy: -0.749 local terms energy: -229.730419 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -63.826 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -677.200689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.200689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.252597 (E_RNA) where: Base-Base interactions energy: -453.597 where: short stacking energy: -197.185 Base-Backbone interact. energy: -0.752 local terms energy: -225.902908 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -621.501940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.501940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.227322 (E_RNA) where: Base-Base interactions energy: -420.372 where: short stacking energy: -182.960 Base-Backbone interact. energy: -0.627 local terms energy: -201.228678 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -646.060933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.060933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.639775 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -190.186 Base-Backbone interact. energy: -0.263 local terms energy: -219.083750 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -651.828045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.828045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.499732 (E_RNA) where: Base-Base interactions energy: -454.945 where: short stacking energy: -193.646 Base-Backbone interact. energy: 0.005 local terms energy: -198.559617 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -595.723370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.723370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.192815 (E_RNA) where: Base-Base interactions energy: -396.532 where: short stacking energy: -172.336 Base-Backbone interact. energy: 0.285 local terms energy: -201.945443 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -574.591651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.591651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.079692 (E_RNA) where: Base-Base interactions energy: -380.699 where: short stacking energy: -164.654 Base-Backbone interact. energy: 0.332 local terms energy: -198.712976 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -836.208913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.208913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.182414 (E_RNA) where: Base-Base interactions energy: -566.744 where: short stacking energy: -251.414 Base-Backbone interact. energy: -0.279 local terms energy: -270.159760 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -77.967 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -803.533993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.533993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.222812 (E_RNA) where: Base-Base interactions energy: -557.342 where: short stacking energy: -232.478 Base-Backbone interact. energy: -0.661 local terms energy: -246.219901 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -77.146 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -782.095433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.095433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.318728 (E_RNA) where: Base-Base interactions energy: -536.093 where: short stacking energy: -226.547 Base-Backbone interact. energy: -1.817 local terms energy: -246.409170 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -72.054 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -741.429133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.429133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.524445 (E_RNA) where: Base-Base interactions energy: -507.755 where: short stacking energy: -214.983 Base-Backbone interact. energy: -0.715 local terms energy: -234.053896 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -62.719 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -668.027407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.027407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.267263 (E_RNA) where: Base-Base interactions energy: -437.693 where: short stacking energy: -194.090 Base-Backbone interact. energy: -0.267 local terms energy: -232.307331 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -61.229 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -651.668917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.668917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.804723 (E_RNA) where: Base-Base interactions energy: -440.770 where: short stacking energy: -201.667 Base-Backbone interact. energy: -0.824 local terms energy: -212.210304 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -639.435818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.435818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.955457 (E_RNA) where: Base-Base interactions energy: -433.152 where: short stacking energy: -190.546 Base-Backbone interact. energy: 0.723 local terms energy: -208.526594 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -53.340 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -618.880427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.880427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.232880 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -195.363 Base-Backbone interact. energy: -0.482 local terms energy: -193.563938 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -55.476 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -618.788317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.788317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.016355 (E_RNA) where: Base-Base interactions energy: -423.477 where: short stacking energy: -179.675 Base-Backbone interact. energy: -0.884 local terms energy: -195.655739 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -53.889 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -618.441378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.441378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.499495 (E_RNA) where: Base-Base interactions energy: -414.862 where: short stacking energy: -190.979 Base-Backbone interact. energy: -0.714 local terms energy: -204.923244 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -815.220988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.220988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.460019 (E_RNA) where: Base-Base interactions energy: -556.354 where: short stacking energy: -231.574 Base-Backbone interact. energy: -1.847 local terms energy: -258.259153 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -74.790 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -815.659793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.659793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.608799 (E_RNA) where: Base-Base interactions energy: -573.894 where: short stacking energy: -221.116 Base-Backbone interact. energy: 1.026 local terms energy: -243.741036 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -50.972 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -74.883 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -798.983278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.983278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.242604 (E_RNA) where: Base-Base interactions energy: -561.752 where: short stacking energy: -244.399 Base-Backbone interact. energy: -1.334 local terms energy: -237.156610 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -71.866 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -771.191813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.191813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.213248 (E_RNA) where: Base-Base interactions energy: -542.776 where: short stacking energy: -217.552 Base-Backbone interact. energy: -0.074 local terms energy: -231.363743 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -66.213 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -692.830158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.830158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.675937 (E_RNA) where: Base-Base interactions energy: -446.927 where: short stacking energy: -208.168 Base-Backbone interact. energy: -0.978 local terms energy: -245.771386 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -60.111 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -661.561295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.561295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.311884 (E_RNA) where: Base-Base interactions energy: -439.107 where: short stacking energy: -192.091 Base-Backbone interact. energy: 0.638 local terms energy: -223.842270 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -54.320 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -630.370075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.370075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.434316 (E_RNA) where: Base-Base interactions energy: -418.419 where: short stacking energy: -182.314 Base-Backbone interact. energy: 2.820 local terms energy: -216.835323 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -57.657 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -620.038991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.038991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.614060 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -185.060 Base-Backbone interact. energy: -1.335 local terms energy: -199.715828 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -60.317 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -628.760995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.760995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.407612 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -180.063 Base-Backbone interact. energy: -1.535 local terms energy: -207.458926 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -585.385477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.385477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.324970 (E_RNA) where: Base-Base interactions energy: -401.848 where: short stacking energy: -163.047 Base-Backbone interact. energy: 1.913 local terms energy: -186.390062 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -808.455632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.455632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.150801 (E_RNA) where: Base-Base interactions energy: -554.801 where: short stacking energy: -241.882 Base-Backbone interact. energy: 0.142 local terms energy: -255.492085 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -75.993 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -816.976276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.976276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.476749 (E_RNA) where: Base-Base interactions energy: -558.361 where: short stacking energy: -231.206 Base-Backbone interact. energy: -0.830 local terms energy: -260.284948 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -75.998 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -794.147448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.147448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.262176 (E_RNA) where: Base-Base interactions energy: -541.981 where: short stacking energy: -239.660 Base-Backbone interact. energy: -0.281 local terms energy: -253.000264 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -70.500 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -758.897562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.897562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.652588 (E_RNA) where: Base-Base interactions energy: -534.906 where: short stacking energy: -224.041 Base-Backbone interact. energy: -0.434 local terms energy: -226.312545 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -681.043823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.043823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.809356 (E_RNA) where: Base-Base interactions energy: -460.297 where: short stacking energy: -204.832 Base-Backbone interact. energy: -0.161 local terms energy: -225.351288 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -58.417 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -658.778482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.778482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.791696 (E_RNA) where: Base-Base interactions energy: -445.932 where: short stacking energy: -189.258 Base-Backbone interact. energy: -0.731 local terms energy: -214.128697 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -635.961017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.961017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.900117 (E_RNA) where: Base-Base interactions energy: -432.047 where: short stacking energy: -187.943 Base-Backbone interact. energy: 2.238 local terms energy: -207.091229 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -660.982597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.982597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.072790 (E_RNA) where: Base-Base interactions energy: -441.521 where: short stacking energy: -195.212 Base-Backbone interact. energy: -0.976 local terms energy: -219.575188 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -60.738 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -600.590102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.590102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.213833 (E_RNA) where: Base-Base interactions energy: -418.347 where: short stacking energy: -172.940 Base-Backbone interact. energy: -2.778 local terms energy: -183.088827 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -588.675928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.675928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.323701 (E_RNA) where: Base-Base interactions energy: -374.046 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.228 local terms energy: -216.050262 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -837.209418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.209418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.170499 (E_RNA) where: Base-Base interactions energy: -570.781 where: short stacking energy: -241.086 Base-Backbone interact. energy: -0.275 local terms energy: -268.114930 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -74.014 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -821.097441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.097441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.948849 (E_RNA) where: Base-Base interactions energy: -559.684 where: short stacking energy: -228.316 Base-Backbone interact. energy: -0.760 local terms energy: -261.505667 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -73.458 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -777.429740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.429740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.065229 (E_RNA) where: Base-Base interactions energy: -542.757 where: short stacking energy: -234.634 Base-Backbone interact. energy: -1.386 local terms energy: -233.921408 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -69.581 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -775.501887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.501887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.340686 (E_RNA) where: Base-Base interactions energy: -543.556 where: short stacking energy: -227.543 Base-Backbone interact. energy: -0.500 local terms energy: -235.284200 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -77.272 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -678.374545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.374545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.733543 (E_RNA) where: Base-Base interactions energy: -452.834 where: short stacking energy: -193.899 Base-Backbone interact. energy: -2.219 local terms energy: -223.680432 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -63.274 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -645.399379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.399379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.426624 (E_RNA) where: Base-Base interactions energy: -424.487 where: short stacking energy: -194.780 Base-Backbone interact. energy: 1.271 local terms energy: -224.210571 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -63.150 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -659.009576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.009576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.246616 (E_RNA) where: Base-Base interactions energy: -449.493 where: short stacking energy: -194.939 Base-Backbone interact. energy: -0.509 local terms energy: -212.245132 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -56.506 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -628.036521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.036521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.551309 (E_RNA) where: Base-Base interactions energy: -428.416 where: short stacking energy: -196.978 Base-Backbone interact. energy: -1.502 local terms energy: -200.633516 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -56.948 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -612.588140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.588140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.505272 (E_RNA) where: Base-Base interactions energy: -400.037 where: short stacking energy: -173.645 Base-Backbone interact. energy: -2.524 local terms energy: -212.944376 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -599.210219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.210219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.383854 (E_RNA) where: Base-Base interactions energy: -403.591 where: short stacking energy: -175.949 Base-Backbone interact. energy: -0.319 local terms energy: -196.473090 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -56.553 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -833.663768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.663768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.248589 (E_RNA) where: Base-Base interactions energy: -571.722 where: short stacking energy: -231.478 Base-Backbone interact. energy: -0.667 local terms energy: -261.860101 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -74.428 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -803.708260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.708260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.326909 (E_RNA) where: Base-Base interactions energy: -546.775 where: short stacking energy: -228.077 Base-Backbone interact. energy: 0.863 local terms energy: -259.415054 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -69.154 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -769.314180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.314180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.057490 (E_RNA) where: Base-Base interactions energy: -537.093 where: short stacking energy: -223.548 Base-Backbone interact. energy: 0.243 local terms energy: -233.206946 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -70.159 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -760.106428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.106428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.585720 (E_RNA) where: Base-Base interactions energy: -515.171 where: short stacking energy: -213.581 Base-Backbone interact. energy: -2.423 local terms energy: -243.991604 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -55.112 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -72.020 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -658.391162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.391162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.745395 (E_RNA) where: Base-Base interactions energy: -440.180 where: short stacking energy: -186.911 Base-Backbone interact. energy: -0.313 local terms energy: -219.252170 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -47.198 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -61.581 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -672.799169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.799169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.224646 (E_RNA) where: Base-Base interactions energy: -453.821 where: short stacking energy: -192.722 Base-Backbone interact. energy: -0.167 local terms energy: -220.236428 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -60.858 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -629.397356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.397356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.171955 (E_RNA) where: Base-Base interactions energy: -433.465 where: short stacking energy: -172.403 Base-Backbone interact. energy: -1.378 local terms energy: -195.329214 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -622.647623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.647623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.774461 (E_RNA) where: Base-Base interactions energy: -418.425 where: short stacking energy: -200.136 Base-Backbone interact. energy: -0.618 local terms energy: -207.731268 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -58.479 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -633.305758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.305758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.856742 (E_RNA) where: Base-Base interactions energy: -425.029 where: short stacking energy: -202.926 Base-Backbone interact. energy: -0.097 local terms energy: -213.730933 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -64.632 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -603.054170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.054170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.065751 (E_RNA) where: Base-Base interactions energy: -401.973 where: short stacking energy: -160.051 Base-Backbone interact. energy: 1.339 local terms energy: -204.431213 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -53.190 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -819.841884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.841884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.489006 (E_RNA) where: Base-Base interactions energy: -574.952 where: short stacking energy: -234.641 Base-Backbone interact. energy: -0.649 local terms energy: -244.887408 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -75.713 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -805.914656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.914656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.638885 (E_RNA) where: Base-Base interactions energy: -549.829 where: short stacking energy: -235.596 Base-Backbone interact. energy: -0.175 local terms energy: -256.634923 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -72.435 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -768.349771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.349771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.854116 (E_RNA) where: Base-Base interactions energy: -513.448 where: short stacking energy: -219.296 Base-Backbone interact. energy: -0.795 local terms energy: -255.611159 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -69.040 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -767.595766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.595766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.391496 (E_RNA) where: Base-Base interactions energy: -525.950 where: short stacking energy: -230.177 Base-Backbone interact. energy: -0.624 local terms energy: -241.817772 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -75.013 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -690.219402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.219402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.394041 (E_RNA) where: Base-Base interactions energy: -468.762 where: short stacking energy: -212.749 Base-Backbone interact. energy: 1.252 local terms energy: -224.883595 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -57.683 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -645.121724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.121724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.016850 (E_RNA) where: Base-Base interactions energy: -431.900 where: short stacking energy: -183.207 Base-Backbone interact. energy: 0.321 local terms energy: -215.437995 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -634.063200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.063200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.114615 (E_RNA) where: Base-Base interactions energy: -422.256 where: short stacking energy: -184.730 Base-Backbone interact. energy: -0.849 local terms energy: -212.009701 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -59.294 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -607.520762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.520762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.197146 (E_RNA) where: Base-Base interactions energy: -402.293 where: short stacking energy: -176.839 Base-Backbone interact. energy: -1.481 local terms energy: -204.422936 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -621.446122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.446122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.919276 (E_RNA) where: Base-Base interactions energy: -410.726 where: short stacking energy: -176.057 Base-Backbone interact. energy: 0.150 local terms energy: -213.343472 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -570.048714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.048714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.729541 (E_RNA) where: Base-Base interactions energy: -386.365 where: short stacking energy: -158.498 Base-Backbone interact. energy: -2.658 local terms energy: -187.707038 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -836.169343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.169343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.716166 (E_RNA) where: Base-Base interactions energy: -567.072 where: short stacking energy: -244.831 Base-Backbone interact. energy: -1.444 local terms energy: -270.199677 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -76.985 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -819.908605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.908605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.954425 (E_RNA) where: Base-Base interactions energy: -565.937 where: short stacking energy: -251.015 Base-Backbone interact. energy: -1.172 local terms energy: -253.845054 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -79.659 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -764.326940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.326940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.897483 (E_RNA) where: Base-Base interactions energy: -528.045 where: short stacking energy: -222.863 Base-Backbone interact. energy: -1.045 local terms energy: -236.807706 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -72.237 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -756.243712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.243712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.244658 (E_RNA) where: Base-Base interactions energy: -520.849 where: short stacking energy: -216.098 Base-Backbone interact. energy: -0.254 local terms energy: -236.141596 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -68.930 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -699.423006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.423006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.457094 (E_RNA) where: Base-Base interactions energy: -457.003 where: short stacking energy: -199.227 Base-Backbone interact. energy: 0.617 local terms energy: -245.071710 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -58.268 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -649.388205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.388205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.072823 (E_RNA) where: Base-Base interactions energy: -427.265 where: short stacking energy: -188.068 Base-Backbone interact. energy: -0.051 local terms energy: -223.757463 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -62.998 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -630.515541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.515541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.919081 (E_RNA) where: Base-Base interactions energy: -423.223 where: short stacking energy: -183.146 Base-Backbone interact. energy: -1.575 local terms energy: -208.121405 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -614.137992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.137992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.882160 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -183.812 Base-Backbone interact. energy: -0.085 local terms energy: -175.616129 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -573.844518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.844518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.616776 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -177.851 Base-Backbone interact. energy: -1.168 local terms energy: -173.916957 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -591.403744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.403744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.754531 (E_RNA) where: Base-Base interactions energy: -400.170 where: short stacking energy: -173.839 Base-Backbone interact. energy: 0.797 local terms energy: -193.380895 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -827.512793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.512793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.093330 (E_RNA) where: Base-Base interactions energy: -573.463 where: short stacking energy: -234.581 Base-Backbone interact. energy: -0.551 local terms energy: -255.079088 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -78.890 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -799.831561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.831561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.959779 (E_RNA) where: Base-Base interactions energy: -553.931 where: short stacking energy: -234.886 Base-Backbone interact. energy: -1.540 local terms energy: -246.488489 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -74.900 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -789.035417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.035417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.667622 (E_RNA) where: Base-Base interactions energy: -540.366 where: short stacking energy: -223.280 Base-Backbone interact. energy: -0.799 local terms energy: -250.502527 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -74.987 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -745.545168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.545168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.102918 (E_RNA) where: Base-Base interactions energy: -505.900 where: short stacking energy: -216.720 Base-Backbone interact. energy: -0.179 local terms energy: -241.024429 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -69.010 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -677.455501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.455501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.717017 (E_RNA) where: Base-Base interactions energy: -460.927 where: short stacking energy: -221.267 Base-Backbone interact. energy: 4.298 local terms energy: -224.087436 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -61.214 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -661.650840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.650840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.360804 (E_RNA) where: Base-Base interactions energy: -444.779 where: short stacking energy: -188.033 Base-Backbone interact. energy: 0.118 local terms energy: -219.699909 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -57.278 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -625.643928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.643928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.067699 (E_RNA) where: Base-Base interactions energy: -413.098 where: short stacking energy: -190.843 Base-Backbone interact. energy: -0.401 local terms energy: -215.568106 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -56.349 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -624.933503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.933503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.796492 (E_RNA) where: Base-Base interactions energy: -429.636 where: short stacking energy: -203.621 Base-Backbone interact. energy: 0.684 local terms energy: -197.844076 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -58.463 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -607.488674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.488674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.534922 (E_RNA) where: Base-Base interactions energy: -387.140 where: short stacking energy: -165.052 Base-Backbone interact. energy: 3.813 local terms energy: -228.207377 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -55.329 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -569.186593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.186593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.232042 (E_RNA) where: Base-Base interactions energy: -387.690 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.801 local terms energy: -184.740997 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -826.990149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.990149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.227016 (E_RNA) where: Base-Base interactions energy: -567.472 where: short stacking energy: -252.630 Base-Backbone interact. energy: -0.113 local terms energy: -261.641641 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -80.372 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -798.949683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.949683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.395704 (E_RNA) where: Base-Base interactions energy: -542.965 where: short stacking energy: -239.459 Base-Backbone interact. energy: -0.960 local terms energy: -258.470763 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -78.536 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -789.340309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.340309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.699719 (E_RNA) where: Base-Base interactions energy: -544.649 where: short stacking energy: -230.287 Base-Backbone interact. energy: -0.229 local terms energy: -246.820888 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -72.207 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -754.108346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.108346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.841927 (E_RNA) where: Base-Base interactions energy: -514.115 where: short stacking energy: -209.679 Base-Backbone interact. energy: -0.922 local terms energy: -239.805068 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -67.305 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -687.061292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.061292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.937208 (E_RNA) where: Base-Base interactions energy: -453.100 where: short stacking energy: -196.579 Base-Backbone interact. energy: 1.770 local terms energy: -237.607869 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -58.720 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -652.298447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.298447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.640195 (E_RNA) where: Base-Base interactions energy: -440.566 where: short stacking energy: -188.131 Base-Backbone interact. energy: -0.871 local terms energy: -212.203662 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -626.009113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.009113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.013760 (E_RNA) where: Base-Base interactions energy: -422.048 where: short stacking energy: -170.463 Base-Backbone interact. energy: 0.912 local terms energy: -206.877566 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -635.327186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.327186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.703915 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -185.120 Base-Backbone interact. energy: -1.207 local terms energy: -216.846802 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -599.345331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.345331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.637614 (E_RNA) where: Base-Base interactions energy: -417.076 where: short stacking energy: -180.045 Base-Backbone interact. energy: 0.622 local terms energy: -187.183202 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -581.530882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.530882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.081155 (E_RNA) where: Base-Base interactions energy: -395.332 where: short stacking energy: -169.972 Base-Backbone interact. energy: 2.370 local terms energy: -190.119614 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -841.686469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.686469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.790088 (E_RNA) where: Base-Base interactions energy: -578.337 where: short stacking energy: -247.654 Base-Backbone interact. energy: -0.322 local terms energy: -264.131445 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -83.039 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -813.129444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.129444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.984254 (E_RNA) where: Base-Base interactions energy: -558.781 where: short stacking energy: -239.604 Base-Backbone interact. energy: -1.116 local terms energy: -255.086425 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -73.333 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -784.466881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.466881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.629126 (E_RNA) where: Base-Base interactions energy: -535.424 where: short stacking energy: -228.265 Base-Backbone interact. energy: -0.342 local terms energy: -249.862920 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -77.439 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -753.295323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.295323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.356851 (E_RNA) where: Base-Base interactions energy: -509.239 where: short stacking energy: -229.501 Base-Backbone interact. energy: -0.249 local terms energy: -244.869001 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -73.873 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -670.990872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.990872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.996708 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -199.733 Base-Backbone interact. energy: -0.255 local terms energy: -236.291104 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -60.164 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -678.421461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.421461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.959408 (E_RNA) where: Base-Base interactions energy: -464.459 where: short stacking energy: -182.899 Base-Backbone interact. energy: -1.157 local terms energy: -214.342657 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -58.205 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -633.373640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.373640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.588196 (E_RNA) where: Base-Base interactions energy: -419.106 where: short stacking energy: -183.002 Base-Backbone interact. energy: -0.379 local terms energy: -215.103653 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -53.448 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -620.070635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.070635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.837915 (E_RNA) where: Base-Base interactions energy: -402.999 where: short stacking energy: -177.539 Base-Backbone interact. energy: -0.364 local terms energy: -219.474156 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -594.989909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.989909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.104660 (E_RNA) where: Base-Base interactions energy: -399.735 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.476 local terms energy: -196.892998 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -579.816765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.816765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.406684 (E_RNA) where: Base-Base interactions energy: -385.193 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.838 local terms energy: -197.375352 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -847.046063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.046063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.850240 (E_RNA) where: Base-Base interactions energy: -588.573 where: short stacking energy: -246.418 Base-Backbone interact. energy: -1.315 local terms energy: -258.962817 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -81.189 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -797.833188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.833188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.987250 (E_RNA) where: Base-Base interactions energy: -558.964 where: short stacking energy: -250.696 Base-Backbone interact. energy: -0.315 local terms energy: -240.707957 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -71.610 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -787.943856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.943856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.906602 (E_RNA) where: Base-Base interactions energy: -542.338 where: short stacking energy: -228.263 Base-Backbone interact. energy: -1.617 local terms energy: -244.951816 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -67.997 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -744.148776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.148776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.756674 (E_RNA) where: Base-Base interactions energy: -497.357 where: short stacking energy: -219.542 Base-Backbone interact. energy: -0.381 local terms energy: -248.018284 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -69.665 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -676.129246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.129246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.868605 (E_RNA) where: Base-Base interactions energy: -446.381 where: short stacking energy: -184.273 Base-Backbone interact. energy: 0.928 local terms energy: -231.415690 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -664.380441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.380441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.044223 (E_RNA) where: Base-Base interactions energy: -454.346 where: short stacking energy: -198.856 Base-Backbone interact. energy: -1.223 local terms energy: -210.475093 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -654.965222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.965222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.121393 (E_RNA) where: Base-Base interactions energy: -441.763 where: short stacking energy: -183.860 Base-Backbone interact. energy: -0.228 local terms energy: -215.130620 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -63.970 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -612.114782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.114782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.846395 (E_RNA) where: Base-Base interactions energy: -404.942 where: short stacking energy: -189.802 Base-Backbone interact. energy: 0.054 local terms energy: -210.958136 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -611.784191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.784191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.435970 (E_RNA) where: Base-Base interactions energy: -412.941 where: short stacking energy: -178.805 Base-Backbone interact. energy: -1.137 local terms energy: -200.357646 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -580.209740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.209740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.464163 (E_RNA) where: Base-Base interactions energy: -401.889 where: short stacking energy: -168.285 Base-Backbone interact. energy: 1.861 local terms energy: -181.436436 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -828.480570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.480570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.223585 (E_RNA) where: Base-Base interactions energy: -565.243 where: short stacking energy: -225.738 Base-Backbone interact. energy: -2.026 local terms energy: -262.955256 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -78.558 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -795.110203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.110203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.330655 (E_RNA) where: Base-Base interactions energy: -532.075 where: short stacking energy: -219.077 Base-Backbone interact. energy: -1.399 local terms energy: -262.856638 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -73.483 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -795.253350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.253350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.615939 (E_RNA) where: Base-Base interactions energy: -554.478 where: short stacking energy: -237.572 Base-Backbone interact. energy: -0.577 local terms energy: -241.561169 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -75.413 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -713.681214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.681214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.563850 (E_RNA) where: Base-Base interactions energy: -482.299 where: short stacking energy: -213.047 Base-Backbone interact. energy: -1.421 local terms energy: -230.844423 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -59.330 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -686.860193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.860193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.404433 (E_RNA) where: Base-Base interactions energy: -457.769 where: short stacking energy: -205.335 Base-Backbone interact. energy: -1.172 local terms energy: -228.464036 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -56.055 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -653.272108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.272108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.964716 (E_RNA) where: Base-Base interactions energy: -437.119 where: short stacking energy: -195.180 Base-Backbone interact. energy: -0.496 local terms energy: -216.349657 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -53.386 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -653.328209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.328209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.168568 (E_RNA) where: Base-Base interactions energy: -445.265 where: short stacking energy: -179.881 Base-Backbone interact. energy: -0.987 local terms energy: -208.916556 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -59.473 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -612.136654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.136654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.194031 (E_RNA) where: Base-Base interactions energy: -397.618 where: short stacking energy: -177.120 Base-Backbone interact. energy: -0.376 local terms energy: -216.200873 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -58.107 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -592.671604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.671604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.763223 (E_RNA) where: Base-Base interactions energy: -412.272 where: short stacking energy: -186.283 Base-Backbone interact. energy: -0.256 local terms energy: -184.234308 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -573.563278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.563278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.067676 (E_RNA) where: Base-Base interactions energy: -392.224 where: short stacking energy: -173.333 Base-Backbone interact. energy: -1.104 local terms energy: -184.740199 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -843.176569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.176569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.598376 (E_RNA) where: Base-Base interactions energy: -563.562 where: short stacking energy: -235.804 Base-Backbone interact. energy: -0.695 local terms energy: -280.341842 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -61.080 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -82.717 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -820.013078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.013078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.271068 (E_RNA) where: Base-Base interactions energy: -552.339 where: short stacking energy: -226.821 Base-Backbone interact. energy: -0.232 local terms energy: -268.700080 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -77.675 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -784.363050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.363050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.934144 (E_RNA) where: Base-Base interactions energy: -529.655 where: short stacking energy: -230.697 Base-Backbone interact. energy: -0.788 local terms energy: -258.491252 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -70.155 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -770.633700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.633700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.604590 (E_RNA) where: Base-Base interactions energy: -554.888 where: short stacking energy: -218.235 Base-Backbone interact. energy: -0.477 local terms energy: -216.239920 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -67.015 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -662.748186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.748186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.102884 (E_RNA) where: Base-Base interactions energy: -445.641 where: short stacking energy: -192.747 Base-Backbone interact. energy: -0.342 local terms energy: -218.120367 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -62.595 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -662.889204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.889204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.712648 (E_RNA) where: Base-Base interactions energy: -467.015 where: short stacking energy: -182.411 Base-Backbone interact. energy: 5.447 local terms energy: -202.145031 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -646.879414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.879414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.130901 (E_RNA) where: Base-Base interactions energy: -440.803 where: short stacking energy: -199.526 Base-Backbone interact. energy: -0.558 local terms energy: -207.769376 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -627.213376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.213376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.663136 (E_RNA) where: Base-Base interactions energy: -415.518 where: short stacking energy: -185.019 Base-Backbone interact. energy: -1.347 local terms energy: -212.797709 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -55.740 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -605.882782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.882782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.723360 (E_RNA) where: Base-Base interactions energy: -409.316 where: short stacking energy: -179.720 Base-Backbone interact. energy: -0.359 local terms energy: -197.048576 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -55.609 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -592.549715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.549715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.962091 (E_RNA) where: Base-Base interactions energy: -411.082 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.595 local terms energy: -183.284782 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -841.876467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.876467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.593664 (E_RNA) where: Base-Base interactions energy: -576.646 where: short stacking energy: -247.567 Base-Backbone interact. energy: -0.780 local terms energy: -266.167718 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -77.825 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -816.120714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.120714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.703462 (E_RNA) where: Base-Base interactions energy: -570.965 where: short stacking energy: -238.038 Base-Backbone interact. energy: -0.116 local terms energy: -247.622580 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -70.687 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -797.689141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.689141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.334175 (E_RNA) where: Base-Base interactions energy: -547.538 where: short stacking energy: -227.302 Base-Backbone interact. energy: -0.298 local terms energy: -252.498809 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -73.636 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -797.879802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.879802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.965164 (E_RNA) where: Base-Base interactions energy: -544.615 where: short stacking energy: -224.906 Base-Backbone interact. energy: -0.567 local terms energy: -253.783880 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -70.434 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -671.928532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.928532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.405480 (E_RNA) where: Base-Base interactions energy: -446.601 where: short stacking energy: -188.055 Base-Backbone interact. energy: -0.275 local terms energy: -226.529788 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -58.204 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -672.918500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.918500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.799295 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -193.762 Base-Backbone interact. energy: -1.027 local terms energy: -234.363158 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -56.372 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -638.743229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.743229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.602463 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -189.587 Base-Backbone interact. energy: -1.166 local terms energy: -216.029795 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -65.943 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -603.253730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.253730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.807348 (E_RNA) where: Base-Base interactions energy: -410.010 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.037 local terms energy: -195.759956 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -601.589031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.589031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.147040 (E_RNA) where: Base-Base interactions energy: -399.371 where: short stacking energy: -188.341 Base-Backbone interact. energy: 0.262 local terms energy: -205.038782 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -54.455 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -578.234742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.234742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.508469 (E_RNA) where: Base-Base interactions energy: -394.759 where: short stacking energy: -154.657 Base-Backbone interact. energy: 2.531 local terms energy: -188.281016 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -819.372522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.372522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.746211 (E_RNA) where: Base-Base interactions energy: -558.977 where: short stacking energy: -227.839 Base-Backbone interact. energy: 0.442 local terms energy: -262.211376 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -77.091 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -811.369817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.369817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.324424 (E_RNA) where: Base-Base interactions energy: -560.019 where: short stacking energy: -220.376 Base-Backbone interact. energy: -0.193 local terms energy: -252.112555 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -69.362 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -778.531974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.531974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.419968 (E_RNA) where: Base-Base interactions energy: -529.340 where: short stacking energy: -218.765 Base-Backbone interact. energy: -0.872 local terms energy: -249.207601 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -69.879 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -785.134339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.134339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.919621 (E_RNA) where: Base-Base interactions energy: -527.556 where: short stacking energy: -235.946 Base-Backbone interact. energy: -1.223 local terms energy: -258.139764 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -71.950 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -678.479349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.479349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.005168 (E_RNA) where: Base-Base interactions energy: -462.054 where: short stacking energy: -201.783 Base-Backbone interact. energy: -0.619 local terms energy: -219.331837 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -57.502 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -708.784602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.784602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.413095 (E_RNA) where: Base-Base interactions energy: -484.175 where: short stacking energy: -206.741 Base-Backbone interact. energy: -0.778 local terms energy: -225.459936 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -61.675 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -629.038198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.038198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.757967 (E_RNA) where: Base-Base interactions energy: -413.917 where: short stacking energy: -183.231 Base-Backbone interact. energy: -0.439 local terms energy: -216.401889 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -54.534 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -617.648302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.648302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.172173 (E_RNA) where: Base-Base interactions energy: -407.521 where: short stacking energy: -173.026 Base-Backbone interact. energy: -0.348 local terms energy: -212.303284 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -599.042035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.042035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.671094 (E_RNA) where: Base-Base interactions energy: -402.506 where: short stacking energy: -167.185 Base-Backbone interact. energy: 1.506 local terms energy: -198.670756 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -605.289703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.540518 (E_RNA) where: Base-Base interactions energy: -416.309 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.451 local terms energy: -189.780762 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -825.135598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.135598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.405990 (E_RNA) where: Base-Base interactions energy: -562.463 where: short stacking energy: -237.037 Base-Backbone interact. energy: -0.556 local terms energy: -263.386573 where: bonds (distance) C4'-P energy: -53.022 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -76.729 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -808.410567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.410567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.400833 (E_RNA) where: Base-Base interactions energy: -542.521 where: short stacking energy: -224.061 Base-Backbone interact. energy: -1.314 local terms energy: -265.565825 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -79.800 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -787.989941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.989941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.618109 (E_RNA) where: Base-Base interactions energy: -540.816 where: short stacking energy: -225.750 Base-Backbone interact. energy: -1.509 local terms energy: -246.293443 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -74.062 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -755.888228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.888228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.469496 (E_RNA) where: Base-Base interactions energy: -526.779 where: short stacking energy: -212.772 Base-Backbone interact. energy: -0.464 local terms energy: -230.227109 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -71.448 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -735.362279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.362279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.810243 (E_RNA) where: Base-Base interactions energy: -498.783 where: short stacking energy: -213.540 Base-Backbone interact. energy: -0.139 local terms energy: -238.888892 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -67.946 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -663.314317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.314317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.502454 (E_RNA) where: Base-Base interactions energy: -441.735 where: short stacking energy: -201.197 Base-Backbone interact. energy: -0.171 local terms energy: -223.596307 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -55.855 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -642.748852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.748852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.416616 (E_RNA) where: Base-Base interactions energy: -426.725 where: short stacking energy: -184.285 Base-Backbone interact. energy: -1.396 local terms energy: -215.295289 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -55.263 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -654.914802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.914802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.481477 (E_RNA) where: Base-Base interactions energy: -445.732 where: short stacking energy: -198.880 Base-Backbone interact. energy: -0.331 local terms energy: -210.418388 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -60.681 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -607.908671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.908671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.225219 (E_RNA) where: Base-Base interactions energy: -412.854 where: short stacking energy: -174.442 Base-Backbone interact. energy: 0.738 local terms energy: -197.109052 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -587.743906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.743906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.891481 (E_RNA) where: Base-Base interactions energy: -415.512 where: short stacking energy: -176.565 Base-Backbone interact. energy: -0.411 local terms energy: -174.967998 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -820.470130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.470130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.559357 (E_RNA) where: Base-Base interactions energy: -565.291 where: short stacking energy: -235.669 Base-Backbone interact. energy: -1.033 local terms energy: -257.235215 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -45.296 tors. eta vs tors. theta energy: -76.464 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -807.085961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.085961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.832871 (E_RNA) where: Base-Base interactions energy: -560.365 where: short stacking energy: -239.006 Base-Backbone interact. energy: -0.008 local terms energy: -249.460003 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -78.031 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -781.031061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.031061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.409220 (E_RNA) where: Base-Base interactions energy: -529.913 where: short stacking energy: -227.247 Base-Backbone interact. energy: -0.534 local terms energy: -253.961927 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -38.551 tors. eta vs tors. theta energy: -71.650 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -738.148537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.148537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.817365 (E_RNA) where: Base-Base interactions energy: -506.518 where: short stacking energy: -213.886 Base-Backbone interact. energy: -0.769 local terms energy: -233.530530 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -68.606 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -700.984159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.984159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.332490 (E_RNA) where: Base-Base interactions energy: -476.279 where: short stacking energy: -213.110 Base-Backbone interact. energy: -2.636 local terms energy: -224.417479 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -64.191 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -662.616965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.616965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.241308 (E_RNA) where: Base-Base interactions energy: -439.946 where: short stacking energy: -194.925 Base-Backbone interact. energy: -0.122 local terms energy: -224.173693 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -63.651 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -641.843042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.843042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.197467 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -176.631 Base-Backbone interact. energy: 0.292 local terms energy: -212.487521 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -646.060532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.060532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.343980 (E_RNA) where: Base-Base interactions energy: -432.749 where: short stacking energy: -187.567 Base-Backbone interact. energy: -0.729 local terms energy: -212.865650 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -57.010 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -596.204028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.204028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.246574 (E_RNA) where: Base-Base interactions energy: -407.851 where: short stacking energy: -169.603 Base-Backbone interact. energy: -1.150 local terms energy: -190.245144 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -586.896596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.896596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.872324 (E_RNA) where: Base-Base interactions energy: -393.021 where: short stacking energy: -159.556 Base-Backbone interact. energy: 0.739 local terms energy: -196.590362 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -835.077465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.077465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.399482 (E_RNA) where: Base-Base interactions energy: -572.500 where: short stacking energy: -249.150 Base-Backbone interact. energy: -1.153 local terms energy: -263.746482 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -74.623 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -797.927348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.927348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.626920 (E_RNA) where: Base-Base interactions energy: -532.160 where: short stacking energy: -232.542 Base-Backbone interact. energy: -1.124 local terms energy: -267.342508 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -68.051 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -790.101250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.101250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.948820 (E_RNA) where: Base-Base interactions energy: -540.893 where: short stacking energy: -219.567 Base-Backbone interact. energy: -2.392 local terms energy: -248.664492 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -65.924 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -737.085458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.085458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.682335 (E_RNA) where: Base-Base interactions energy: -496.226 where: short stacking energy: -201.239 Base-Backbone interact. energy: -0.404 local terms energy: -241.052217 where: bonds (distance) C4'-P energy: -51.655 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -60.125 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -696.274093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.274093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.777637 (E_RNA) where: Base-Base interactions energy: -471.027 where: short stacking energy: -203.263 Base-Backbone interact. energy: -1.268 local terms energy: -228.482354 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -64.896 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -661.789827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.789827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.676622 (E_RNA) where: Base-Base interactions energy: -439.406 where: short stacking energy: -201.131 Base-Backbone interact. energy: 0.127 local terms energy: -224.398073 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -63.992 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -624.356652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.356652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.277289 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -178.837 Base-Backbone interact. energy: -0.752 local terms energy: -206.967197 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -54.672 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -646.368237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.368237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.887220 (E_RNA) where: Base-Base interactions energy: -436.419 where: short stacking energy: -183.557 Base-Backbone interact. energy: 3.251 local terms energy: -215.720199 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -610.753765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.753765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.531934 (E_RNA) where: Base-Base interactions energy: -390.805 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.896 local terms energy: -223.831131 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -54.405 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -597.349783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.349783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.567959 (E_RNA) where: Base-Base interactions energy: -399.353 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.532 local terms energy: -199.682678 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -839.933733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.933733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.837364 (E_RNA) where: Base-Base interactions energy: -573.473 where: short stacking energy: -246.764 Base-Backbone interact. energy: -1.064 local terms energy: -266.299698 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -56.391 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -82.105 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -814.440517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.440517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.924021 (E_RNA) where: Base-Base interactions energy: -554.250 where: short stacking energy: -244.966 Base-Backbone interact. energy: -0.504 local terms energy: -261.169259 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -81.560 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -774.551463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.551463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.680489 (E_RNA) where: Base-Base interactions energy: -526.809 where: short stacking energy: -223.673 Base-Backbone interact. energy: -0.715 local terms energy: -249.156783 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -72.092 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -776.262317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.262317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.085772 (E_RNA) where: Base-Base interactions energy: -537.310 where: short stacking energy: -235.925 Base-Backbone interact. energy: 0.172 local terms energy: -240.947699 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -71.704 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -761.903547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.903547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.084117 (E_RNA) where: Base-Base interactions energy: -526.353 where: short stacking energy: -217.204 Base-Backbone interact. energy: -0.341 local terms energy: -236.390019 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -69.358 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -659.848901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.848901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.656032 (E_RNA) where: Base-Base interactions energy: -449.252 where: short stacking energy: -195.857 Base-Backbone interact. energy: -0.837 local terms energy: -212.567145 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -639.715170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.715170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.615906 (E_RNA) where: Base-Base interactions energy: -419.698 where: short stacking energy: -192.595 Base-Backbone interact. energy: -0.352 local terms energy: -221.565559 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -61.120 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -628.879365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.879365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.445533 (E_RNA) where: Base-Base interactions energy: -431.346 where: short stacking energy: -193.766 Base-Backbone interact. energy: -1.825 local terms energy: -198.274182 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -54.094 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -609.432257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.432257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.871758 (E_RNA) where: Base-Base interactions energy: -403.838 where: short stacking energy: -176.584 Base-Backbone interact. energy: 0.744 local terms energy: -207.778352 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -615.367738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.367738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.675951 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.796 local terms energy: -213.699922 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -834.115477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.115477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.356852 (E_RNA) where: Base-Base interactions energy: -572.495 where: short stacking energy: -241.124 Base-Backbone interact. energy: -0.512 local terms energy: -262.350033 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -81.695 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -807.248578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.248578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.291876 (E_RNA) where: Base-Base interactions energy: -557.059 where: short stacking energy: -232.946 Base-Backbone interact. energy: -0.673 local terms energy: -250.560261 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -75.668 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -783.094442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.094442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.504420 (E_RNA) where: Base-Base interactions energy: -530.957 where: short stacking energy: -216.962 Base-Backbone interact. energy: -1.051 local terms energy: -252.496088 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -72.359 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -772.402487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.402487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.446536 (E_RNA) where: Base-Base interactions energy: -537.513 where: short stacking energy: -230.991 Base-Backbone interact. energy: 1.070 local terms energy: -237.003794 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -72.549 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -669.920742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.920742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.056015 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -190.054 Base-Backbone interact. energy: -1.675 local terms energy: -231.853004 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -66.382 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -732.287429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.287429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.506497 (E_RNA) where: Base-Base interactions energy: -497.137 where: short stacking energy: -194.059 Base-Backbone interact. energy: -0.545 local terms energy: -235.824577 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -65.520 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -635.974200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.974200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.008610 (E_RNA) where: Base-Base interactions energy: -416.385 where: short stacking energy: -185.028 Base-Backbone interact. energy: -1.243 local terms energy: -219.380272 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -56.447 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -618.406102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.406102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.809493 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -167.667 Base-Backbone interact. energy: -1.188 local terms energy: -203.464786 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -618.236511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.236511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.015075 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -183.761 Base-Backbone interact. energy: -0.131 local terms energy: -210.807820 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -586.739690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.739690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.549825 (E_RNA) where: Base-Base interactions energy: -392.361 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.225 local terms energy: -194.963358 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -837.749638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.749638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.618962 (E_RNA) where: Base-Base interactions energy: -572.930 where: short stacking energy: -255.979 Base-Backbone interact. energy: -0.274 local terms energy: -266.414853 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -80.889 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -806.575945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.575945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.008325 (E_RNA) where: Base-Base interactions energy: -550.684 where: short stacking energy: -236.022 Base-Backbone interact. energy: -0.499 local terms energy: -256.824992 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -74.499 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -791.754077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.754077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.905278 (E_RNA) where: Base-Base interactions energy: -546.839 where: short stacking energy: -225.725 Base-Backbone interact. energy: 0.297 local terms energy: -246.363340 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -67.566 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -759.358283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.358283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.624573 (E_RNA) where: Base-Base interactions energy: -524.473 where: short stacking energy: -209.640 Base-Backbone interact. energy: 0.384 local terms energy: -235.535117 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -69.991 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -684.127254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.127254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.930718 (E_RNA) where: Base-Base interactions energy: -455.270 where: short stacking energy: -197.189 Base-Backbone interact. energy: -0.834 local terms energy: -228.826894 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -64.747 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -700.318164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.318164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.955166 (E_RNA) where: Base-Base interactions energy: -480.706 where: short stacking energy: -212.938 Base-Backbone interact. energy: 0.310 local terms energy: -221.559020 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -72.290 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -652.860673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.860673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.077712 (E_RNA) where: Base-Base interactions energy: -439.105 where: short stacking energy: -200.344 Base-Backbone interact. energy: 2.664 local terms energy: -219.636689 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -614.974025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.974025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.961967 (E_RNA) where: Base-Base interactions energy: -408.299 where: short stacking energy: -168.076 Base-Backbone interact. energy: 2.909 local terms energy: -211.571869 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -57.598 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -607.330549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.330549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.846820 (E_RNA) where: Base-Base interactions energy: -417.369 where: short stacking energy: -177.470 Base-Backbone interact. energy: -1.066 local terms energy: -191.411382 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -593.999374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.999374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.252973 (E_RNA) where: Base-Base interactions energy: -393.688 where: short stacking energy: -165.541 Base-Backbone interact. energy: -1.033 local terms energy: -200.531810 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -59.206 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -819.564500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.564500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.756518 (E_RNA) where: Base-Base interactions energy: -571.109 where: short stacking energy: -253.214 Base-Backbone interact. energy: -0.045 local terms energy: -250.602944 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -74.656 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -789.447859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.447859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.543802 (E_RNA) where: Base-Base interactions energy: -536.641 where: short stacking energy: -227.203 Base-Backbone interact. energy: -2.499 local terms energy: -252.403601 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -72.838 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -779.969715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.969715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.660380 (E_RNA) where: Base-Base interactions energy: -537.715 where: short stacking energy: -218.448 Base-Backbone interact. energy: -0.015 local terms energy: -242.929697 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -71.527 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -778.325380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.325380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.606730 (E_RNA) where: Base-Base interactions energy: -541.938 where: short stacking energy: -230.672 Base-Backbone interact. energy: -1.162 local terms energy: -235.506257 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -70.400 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -720.487244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.487244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.161504 (E_RNA) where: Base-Base interactions energy: -498.523 where: short stacking energy: -196.550 Base-Backbone interact. energy: -0.488 local terms energy: -223.150703 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -59.211 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -638.068467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.068467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.631335 (E_RNA) where: Base-Base interactions energy: -407.772 where: short stacking energy: -178.912 Base-Backbone interact. energy: -0.274 local terms energy: -231.584906 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -62.288 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -638.067338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.067338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.308987 (E_RNA) where: Base-Base interactions energy: -433.609 where: short stacking energy: -191.991 Base-Backbone interact. energy: 0.092 local terms energy: -205.791748 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -616.438552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.438552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.116341 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -173.740 Base-Backbone interact. energy: -1.237 local terms energy: -201.678531 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -57.424 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -586.551806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.551806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.240271 (E_RNA) where: Base-Base interactions energy: -395.521 where: short stacking energy: -174.279 Base-Backbone interact. energy: 0.189 local terms energy: -194.909225 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -591.444119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.444119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.787681 (E_RNA) where: Base-Base interactions energy: -399.721 where: short stacking energy: -177.815 Base-Backbone interact. energy: -0.018 local terms energy: -193.048428 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -59.976 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -831.825025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.825025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.225865 (E_RNA) where: Base-Base interactions energy: -574.006 where: short stacking energy: -243.659 Base-Backbone interact. energy: -0.166 local terms energy: -259.053678 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -80.614 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -789.001148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.001148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.892339 (E_RNA) where: Base-Base interactions energy: -546.614 where: short stacking energy: -223.711 Base-Backbone interact. energy: -1.060 local terms energy: -242.217974 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -66.981 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -791.028134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.028134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.260806 (E_RNA) where: Base-Base interactions energy: -541.013 where: short stacking energy: -234.078 Base-Backbone interact. energy: -0.535 local terms energy: -250.712651 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -75.703 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -753.152893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.152893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.811686 (E_RNA) where: Base-Base interactions energy: -524.930 where: short stacking energy: -228.126 Base-Backbone interact. energy: -1.196 local terms energy: -228.686233 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -70.391 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -766.744262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.744262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.382294 (E_RNA) where: Base-Base interactions energy: -538.907 where: short stacking energy: -218.199 Base-Backbone interact. energy: -0.548 local terms energy: -227.927696 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -68.995 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -640.750048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.750048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.602175 (E_RNA) where: Base-Base interactions energy: -421.916 where: short stacking energy: -183.525 Base-Backbone interact. energy: 4.668 local terms energy: -226.353602 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -650.141904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.141904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.386243 (E_RNA) where: Base-Base interactions energy: -445.942 where: short stacking energy: -193.088 Base-Backbone interact. energy: 0.719 local terms energy: -207.162970 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -55.861 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -625.524752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.524752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.557321 (E_RNA) where: Base-Base interactions energy: -420.033 where: short stacking energy: -187.250 Base-Backbone interact. energy: 3.317 local terms energy: -209.841172 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -615.098790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.098790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.535993 (E_RNA) where: Base-Base interactions energy: -408.931 where: short stacking energy: -155.021 Base-Backbone interact. energy: -1.207 local terms energy: -208.398267 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -579.061009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.061009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.789160 (E_RNA) where: Base-Base interactions energy: -405.111 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.710 local terms energy: -175.969109 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -829.763365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.763365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.539891 (E_RNA) where: Base-Base interactions energy: -562.835 where: short stacking energy: -240.800 Base-Backbone interact. energy: -1.321 local terms energy: -266.383852 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -77.490 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -793.207938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.207938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.388744 (E_RNA) where: Base-Base interactions energy: -554.908 where: short stacking energy: -232.293 Base-Backbone interact. energy: -1.096 local terms energy: -241.384909 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -75.177 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -796.790162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.790162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.784640 (E_RNA) where: Base-Base interactions energy: -541.941 where: short stacking energy: -234.634 Base-Backbone interact. energy: -0.793 local terms energy: -256.050424 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -73.965 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -729.971663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.971663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.141324 (E_RNA) where: Base-Base interactions energy: -515.875 where: short stacking energy: -216.317 Base-Backbone interact. energy: -2.005 local terms energy: -215.260910 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -73.603 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -747.287031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.287031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.766908 (E_RNA) where: Base-Base interactions energy: -520.932 where: short stacking energy: -222.620 Base-Backbone interact. energy: -1.637 local terms energy: -227.197991 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -69.959 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -658.219645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.219645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.580040 (E_RNA) where: Base-Base interactions energy: -431.909 where: short stacking energy: -186.583 Base-Backbone interact. energy: 0.564 local terms energy: -229.234755 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -57.292 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -632.904250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.904250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.617349 (E_RNA) where: Base-Base interactions energy: -419.241 where: short stacking energy: -185.583 Base-Backbone interact. energy: -0.581 local terms energy: -214.796084 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -58.028 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -618.504804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.504804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.477354 (E_RNA) where: Base-Base interactions energy: -436.906 where: short stacking energy: -193.986 Base-Backbone interact. energy: -0.697 local terms energy: -182.874183 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -616.133415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.133415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.840987 (E_RNA) where: Base-Base interactions energy: -411.001 where: short stacking energy: -172.390 Base-Backbone interact. energy: -1.372 local terms energy: -205.468025 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -589.403732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.403732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.890806 (E_RNA) where: Base-Base interactions energy: -406.670 where: short stacking energy: -165.728 Base-Backbone interact. energy: -1.095 local terms energy: -184.125635 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -833.127111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.127111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.525677 (E_RNA) where: Base-Base interactions energy: -553.943 where: short stacking energy: -237.939 Base-Backbone interact. energy: -0.627 local terms energy: -279.955016 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -59.454 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -80.839 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -804.359312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.359312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.431344 (E_RNA) where: Base-Base interactions energy: -540.732 where: short stacking energy: -234.588 Base-Backbone interact. energy: -0.580 local terms energy: -265.120210 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -78.103 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -784.444780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.444780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.340740 (E_RNA) where: Base-Base interactions energy: -544.291 where: short stacking energy: -219.092 Base-Backbone interact. energy: -2.149 local terms energy: -242.900810 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -73.686 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -756.820758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.820758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.361005 (E_RNA) where: Base-Base interactions energy: -515.153 where: short stacking energy: -217.102 Base-Backbone interact. energy: -0.539 local terms energy: -242.668546 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -70.847 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -700.249449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.249449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.291465 (E_RNA) where: Base-Base interactions energy: -476.910 where: short stacking energy: -195.585 Base-Backbone interact. energy: -1.301 local terms energy: -224.080389 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -59.633 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -638.552599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.552599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.678217 (E_RNA) where: Base-Base interactions energy: -432.760 where: short stacking energy: -194.146 Base-Backbone interact. energy: -0.886 local terms energy: -206.032236 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -56.313 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -641.179144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.179144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.166257 (E_RNA) where: Base-Base interactions energy: -423.354 where: short stacking energy: -197.374 Base-Backbone interact. energy: -0.316 local terms energy: -219.496989 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -62.512 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -617.956112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.956112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.572658 (E_RNA) where: Base-Base interactions energy: -418.530 where: short stacking energy: -179.494 Base-Backbone interact. energy: -0.096 local terms energy: -199.945888 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -591.857664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.857664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.784670 (E_RNA) where: Base-Base interactions energy: -428.318 where: short stacking energy: -167.796 Base-Backbone interact. energy: 2.422 local terms energy: -166.888821 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -601.722195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.722195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.490057 (E_RNA) where: Base-Base interactions energy: -400.435 where: short stacking energy: -162.942 Base-Backbone interact. energy: 0.543 local terms energy: -203.597327 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -832.756874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.756874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.164917 (E_RNA) where: Base-Base interactions energy: -569.554 where: short stacking energy: -247.002 Base-Backbone interact. energy: -0.105 local terms energy: -264.505950 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -78.779 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -808.537434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.537434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.596433 (E_RNA) where: Base-Base interactions energy: -544.574 where: short stacking energy: -233.319 Base-Backbone interact. energy: -1.255 local terms energy: -263.767173 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -73.311 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -782.268434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.268434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.622940 (E_RNA) where: Base-Base interactions energy: -544.236 where: short stacking energy: -230.765 Base-Backbone interact. energy: -0.862 local terms energy: -237.524351 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -76.457 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -775.008477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.008477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.226773 (E_RNA) where: Base-Base interactions energy: -529.163 where: short stacking energy: -218.731 Base-Backbone interact. energy: -0.419 local terms energy: -249.643954 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -71.426 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -712.895569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.895569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.405355 (E_RNA) where: Base-Base interactions energy: -494.514 where: short stacking energy: -211.972 Base-Backbone interact. energy: -1.384 local terms energy: -218.507124 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -656.255728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.255728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.526522 (E_RNA) where: Base-Base interactions energy: -429.444 where: short stacking energy: -190.822 Base-Backbone interact. energy: -0.192 local terms energy: -227.891015 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -63.174 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -636.361572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.361572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.037069 (E_RNA) where: Base-Base interactions energy: -437.208 where: short stacking energy: -190.481 Base-Backbone interact. energy: -0.758 local terms energy: -201.070930 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -633.358719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.358719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.531309 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -191.379 Base-Backbone interact. energy: 3.182 local terms energy: -202.942993 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -53.734 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -606.425700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.425700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.584205 (E_RNA) where: Base-Base interactions energy: -420.356 where: short stacking energy: -171.754 Base-Backbone interact. energy: 6.509 local terms energy: -193.737839 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -601.700876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.700876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.737853 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -164.467 Base-Backbone interact. energy: 1.016 local terms energy: -192.218030 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -828.961244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.961244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.155026 (E_RNA) where: Base-Base interactions energy: -564.431 where: short stacking energy: -231.805 Base-Backbone interact. energy: -0.013 local terms energy: -265.710573 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -72.851 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -802.273407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.273407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.957477 (E_RNA) where: Base-Base interactions energy: -548.870 where: short stacking energy: -238.566 Base-Backbone interact. energy: -0.976 local terms energy: -253.110677 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -76.857 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -777.296833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.296833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.724177 (E_RNA) where: Base-Base interactions energy: -530.899 where: short stacking energy: -219.585 Base-Backbone interact. energy: -0.853 local terms energy: -245.972071 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -68.760 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -781.039253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.039253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.108990 (E_RNA) where: Base-Base interactions energy: -542.150 where: short stacking energy: -226.646 Base-Backbone interact. energy: -0.154 local terms energy: -240.805370 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -73.071 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -739.384488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.384488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.347562 (E_RNA) where: Base-Base interactions energy: -511.610 where: short stacking energy: -230.351 Base-Backbone interact. energy: -1.404 local terms energy: -229.333614 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -72.131 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -641.237503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.237503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.493049 (E_RNA) where: Base-Base interactions energy: -420.132 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.190 local terms energy: -222.170622 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -648.499330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.499330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.847006 (E_RNA) where: Base-Base interactions energy: -452.753 where: short stacking energy: -186.491 Base-Backbone interact. energy: -0.962 local terms energy: -198.131269 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 3.348 (S_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: 305 Temperature: 1.250000 Total energy: -635.663614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.663614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.046328 (E_RNA) where: Base-Base interactions energy: -439.223 where: short stacking energy: -171.294 Base-Backbone interact. energy: -0.746 local terms energy: -196.076814 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -618.267990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.267990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.142714 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -187.765 Base-Backbone interact. energy: 0.701 local terms energy: -199.871990 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -56.190 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -585.320025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.320025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.436091 (E_RNA) where: Base-Base interactions energy: -392.494 where: short stacking energy: -167.873 Base-Backbone interact. energy: -1.096 local terms energy: -193.845436 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -55.468 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -838.168064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.168064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.610163 (E_RNA) where: Base-Base interactions energy: -561.864 where: short stacking energy: -240.965 Base-Backbone interact. energy: -0.157 local terms energy: -278.588729 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -80.320 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -817.704327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.704327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.038253 (E_RNA) where: Base-Base interactions energy: -561.574 where: short stacking energy: -254.045 Base-Backbone interact. energy: 0.828 local terms energy: -258.292583 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -60.620 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -74.965 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -791.394420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.394420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.146229 (E_RNA) where: Base-Base interactions energy: -546.074 where: short stacking energy: -222.651 Base-Backbone interact. energy: -1.449 local terms energy: -244.623062 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -69.134 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -765.906727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.906727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.295278 (E_RNA) where: Base-Base interactions energy: -520.387 where: short stacking energy: -219.451 Base-Backbone interact. energy: -0.244 local terms energy: -246.664386 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -711.726657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.726657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.102414 (E_RNA) where: Base-Base interactions energy: -482.213 where: short stacking energy: -195.988 Base-Backbone interact. energy: -1.288 local terms energy: -228.601332 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -57.318 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -644.920410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.920410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.796826 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -176.283 Base-Backbone interact. energy: -0.813 local terms energy: -220.979032 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -60.558 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -649.386587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.386587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.461441 (E_RNA) where: Base-Base interactions energy: -442.706 where: short stacking energy: -200.678 Base-Backbone interact. energy: 2.684 local terms energy: -212.439213 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -59.311 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -633.187126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.187126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.655394 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -193.344 Base-Backbone interact. energy: 0.452 local terms energy: -202.035652 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -57.990 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -625.762062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.762062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.864905 (E_RNA) where: Base-Base interactions energy: -440.309 where: short stacking energy: -186.555 Base-Backbone interact. energy: 1.355 local terms energy: -187.911750 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -58.258 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -596.888473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.888473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.196557 (E_RNA) where: Base-Base interactions energy: -390.595 where: short stacking energy: -177.406 Base-Backbone interact. energy: -0.785 local terms energy: -208.817151 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -825.837446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.837446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.799096 (E_RNA) where: Base-Base interactions energy: -563.410 where: short stacking energy: -244.617 Base-Backbone interact. energy: -0.221 local terms energy: -263.168306 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -78.511 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -814.326515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.326515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.359200 (E_RNA) where: Base-Base interactions energy: -547.300 where: short stacking energy: -243.748 Base-Backbone interact. energy: 1.767 local terms energy: -270.826341 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -76.132 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -784.657813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.657813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.117990 (E_RNA) where: Base-Base interactions energy: -542.530 where: short stacking energy: -228.280 Base-Backbone interact. energy: -1.145 local terms energy: -241.442609 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -67.720 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -772.088548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.088548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.165906 (E_RNA) where: Base-Base interactions energy: -540.712 where: short stacking energy: -227.375 Base-Backbone interact. energy: -0.594 local terms energy: -232.860263 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -68.787 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -703.747780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.747780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.056260 (E_RNA) where: Base-Base interactions energy: -468.661 where: short stacking energy: -215.816 Base-Backbone interact. energy: 1.797 local terms energy: -238.192752 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -68.762 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -639.638119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.638119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.120492 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -194.622 Base-Backbone interact. energy: 3.274 local terms energy: -202.473638 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -58.412 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -627.944955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.944955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.401769 (E_RNA) where: Base-Base interactions energy: -422.129 where: short stacking energy: -180.090 Base-Backbone interact. energy: 1.428 local terms energy: -209.700380 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -624.728163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.728163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.805205 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -176.926 Base-Backbone interact. energy: -0.650 local terms energy: -209.181013 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -590.417927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.417927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.890904 (E_RNA) where: Base-Base interactions energy: -398.052 where: short stacking energy: -167.444 Base-Backbone interact. energy: 2.143 local terms energy: -196.982555 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -574.610724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.610724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.890040 (E_RNA) where: Base-Base interactions energy: -399.934 where: short stacking energy: -155.989 Base-Backbone interact. energy: -0.753 local terms energy: -176.202493 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -830.552632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.552632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.723675 (E_RNA) where: Base-Base interactions energy: -571.096 where: short stacking energy: -239.990 Base-Backbone interact. energy: -0.075 local terms energy: -261.552458 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -80.406 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -813.647499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.647499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.583800 (E_RNA) where: Base-Base interactions energy: -560.908 where: short stacking energy: -238.589 Base-Backbone interact. energy: -0.637 local terms energy: -254.038545 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -75.350 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -773.074882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.074882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.759611 (E_RNA) where: Base-Base interactions energy: -541.777 where: short stacking energy: -212.486 Base-Backbone interact. energy: -0.933 local terms energy: -231.050379 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -67.349 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -762.067203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.067203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.275289 (E_RNA) where: Base-Base interactions energy: -528.272 where: short stacking energy: -230.790 Base-Backbone interact. energy: -0.167 local terms energy: -234.836325 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -74.836 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -674.442049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.442049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.637347 (E_RNA) where: Base-Base interactions energy: -448.733 where: short stacking energy: -206.094 Base-Backbone interact. energy: -0.317 local terms energy: -228.587726 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -65.340 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -652.265106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.265106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.843135 (E_RNA) where: Base-Base interactions energy: -429.633 where: short stacking energy: -184.442 Base-Backbone interact. energy: -1.725 local terms energy: -222.484969 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -55.336 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -653.006020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.006020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.594679 (E_RNA) where: Base-Base interactions energy: -438.379 where: short stacking energy: -175.711 Base-Backbone interact. energy: -1.004 local terms energy: -214.212084 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -53.822 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -612.169042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.169042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.507586 (E_RNA) where: Base-Base interactions energy: -415.226 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.058 local terms energy: -198.223536 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -53.860 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -593.061957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.061957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.196861 (E_RNA) where: Base-Base interactions energy: -396.556 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.941 local terms energy: -198.700070 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -583.676708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.676708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.444116 (E_RNA) where: Base-Base interactions energy: -396.720 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.825 local terms energy: -191.898672 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -829.633116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.633116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.393863 (E_RNA) where: Base-Base interactions energy: -563.769 where: short stacking energy: -255.951 Base-Backbone interact. energy: -0.047 local terms energy: -268.577951 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -77.709 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -813.539365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.539365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.780561 (E_RNA) where: Base-Base interactions energy: -551.373 where: short stacking energy: -243.475 Base-Backbone interact. energy: -1.091 local terms energy: -263.316000 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -80.095 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -796.474194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.474194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.449714 (E_RNA) where: Base-Base interactions energy: -548.571 where: short stacking energy: -223.071 Base-Backbone interact. energy: -0.435 local terms energy: -248.443546 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -72.002 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -752.449664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.449664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.609040 (E_RNA) where: Base-Base interactions energy: -505.160 where: short stacking energy: -218.646 Base-Backbone interact. energy: 0.150 local terms energy: -250.599448 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -72.518 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -669.572649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.572649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.961610 (E_RNA) where: Base-Base interactions energy: -452.082 where: short stacking energy: -214.942 Base-Backbone interact. energy: 0.238 local terms energy: -221.117078 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -68.048 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -671.348501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.348501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.829805 (E_RNA) where: Base-Base interactions energy: -439.221 where: short stacking energy: -205.271 Base-Backbone interact. energy: 0.295 local terms energy: -233.904447 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -50.103 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -633.717321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.717321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.569063 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -170.153 Base-Backbone interact. energy: 2.599 local terms energy: -208.269917 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -630.570390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.570390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.589087 (E_RNA) where: Base-Base interactions energy: -407.678 where: short stacking energy: -182.024 Base-Backbone interact. energy: -2.209 local terms energy: -224.702758 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -67.360 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -599.928382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.928382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.533214 (E_RNA) where: Base-Base interactions energy: -395.085 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.464 local terms energy: -205.983268 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -597.383889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.383889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.642335 (E_RNA) where: Base-Base interactions energy: -399.125 where: short stacking energy: -182.183 Base-Backbone interact. energy: -1.753 local terms energy: -197.764688 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -56.059 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -830.644529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.644529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.338802 (E_RNA) where: Base-Base interactions energy: -563.787 where: short stacking energy: -240.962 Base-Backbone interact. energy: -0.107 local terms energy: -269.444764 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -72.870 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -827.626748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.626748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.696069 (E_RNA) where: Base-Base interactions energy: -569.606 where: short stacking energy: -237.641 Base-Backbone interact. energy: -0.026 local terms energy: -259.064075 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -74.626 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -785.472852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.472852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.598239 (E_RNA) where: Base-Base interactions energy: -541.141 where: short stacking energy: -222.306 Base-Backbone interact. energy: -1.817 local terms energy: -243.639867 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -67.137 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -786.363096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.363096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.861183 (E_RNA) where: Base-Base interactions energy: -541.920 where: short stacking energy: -230.888 Base-Backbone interact. energy: -0.022 local terms energy: -244.918879 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -69.379 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -708.751810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.751810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.516927 (E_RNA) where: Base-Base interactions energy: -485.853 where: short stacking energy: -206.938 Base-Backbone interact. energy: -1.229 local terms energy: -222.435370 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -62.862 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -669.488752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.488752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.314137 (E_RNA) where: Base-Base interactions energy: -454.099 where: short stacking energy: -192.820 Base-Backbone interact. energy: -1.126 local terms energy: -216.088974 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -56.952 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -643.970742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.970742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.785605 (E_RNA) where: Base-Base interactions energy: -429.315 where: short stacking energy: -198.963 Base-Backbone interact. energy: -0.019 local terms energy: -217.451160 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -58.529 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -624.703419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.703419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.426549 (E_RNA) where: Base-Base interactions energy: -424.057 where: short stacking energy: -173.336 Base-Backbone interact. energy: 1.026 local terms energy: -203.394891 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -585.279520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.279520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.516960 (E_RNA) where: Base-Base interactions energy: -398.503 where: short stacking energy: -174.450 Base-Backbone interact. energy: 1.282 local terms energy: -189.296445 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -580.160699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.160699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.781530 (E_RNA) where: Base-Base interactions energy: -383.351 where: short stacking energy: -149.509 Base-Backbone interact. energy: -0.377 local terms energy: -199.053801 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -836.297879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.297879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.503806 (E_RNA) where: Base-Base interactions energy: -570.455 where: short stacking energy: -255.129 Base-Backbone interact. energy: -0.175 local terms energy: -266.873639 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -81.756 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -811.873054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.873054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.069770 (E_RNA) where: Base-Base interactions energy: -556.628 where: short stacking energy: -248.710 Base-Backbone interact. energy: -1.542 local terms energy: -254.900354 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -77.891 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -789.483411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.483411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.666412 (E_RNA) where: Base-Base interactions energy: -532.746 where: short stacking energy: -228.696 Base-Backbone interact. energy: -1.071 local terms energy: -257.850138 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -70.018 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -773.340659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.340659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.814800 (E_RNA) where: Base-Base interactions energy: -531.743 where: short stacking energy: -208.524 Base-Backbone interact. energy: -0.574 local terms energy: -241.498032 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -68.705 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -694.043319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.043319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.268632 (E_RNA) where: Base-Base interactions energy: -463.794 where: short stacking energy: -212.155 Base-Backbone interact. energy: -0.683 local terms energy: -230.791321 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -60.995 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -679.966861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.966861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.507510 (E_RNA) where: Base-Base interactions energy: -461.696 where: short stacking energy: -202.040 Base-Backbone interact. energy: 0.679 local terms energy: -219.489602 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -638.719385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.719385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.877354 (E_RNA) where: Base-Base interactions energy: -433.001 where: short stacking energy: -181.748 Base-Backbone interact. energy: -0.151 local terms energy: -206.725861 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -54.477 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -632.887173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.887173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.680625 (E_RNA) where: Base-Base interactions energy: -437.226 where: short stacking energy: -183.263 Base-Backbone interact. energy: -2.128 local terms energy: -195.327236 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -57.127 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -602.011450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.011450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.953751 (E_RNA) where: Base-Base interactions energy: -405.266 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.867 local terms energy: -197.821614 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -603.020125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.020125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.789533 (E_RNA) where: Base-Base interactions energy: -426.197 where: short stacking energy: -178.468 Base-Backbone interact. energy: -1.152 local terms energy: -177.440224 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -815.637828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.637828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.662489 (E_RNA) where: Base-Base interactions energy: -565.038 where: short stacking energy: -253.371 Base-Backbone interact. energy: -0.056 local terms energy: -252.569067 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -78.306 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -808.399501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.399501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.849945 (E_RNA) where: Base-Base interactions energy: -550.572 where: short stacking energy: -232.021 Base-Backbone interact. energy: -1.369 local terms energy: -257.909451 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -74.453 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -777.458183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.458183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.197027 (E_RNA) where: Base-Base interactions energy: -526.045 where: short stacking energy: -218.425 Base-Backbone interact. energy: -2.215 local terms energy: -250.937018 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -74.920 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -780.603034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.603034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.159156 (E_RNA) where: Base-Base interactions energy: -547.561 where: short stacking energy: -224.426 Base-Backbone interact. energy: 1.866 local terms energy: -235.464196 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -69.531 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -677.670527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.670527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.250548 (E_RNA) where: Base-Base interactions energy: -439.609 where: short stacking energy: -196.480 Base-Backbone interact. energy: -0.230 local terms energy: -238.411303 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -63.599 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -668.777039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.777039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.719483 (E_RNA) where: Base-Base interactions energy: -446.959 where: short stacking energy: -201.416 Base-Backbone interact. energy: -0.093 local terms energy: -225.667517 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -59.103 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -647.503907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.503907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.045104 (E_RNA) where: Base-Base interactions energy: -440.537 where: short stacking energy: -193.727 Base-Backbone interact. energy: 0.302 local terms energy: -211.810100 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -53.980 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -618.913700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.913700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.068196 (E_RNA) where: Base-Base interactions energy: -411.255 where: short stacking energy: -189.044 Base-Backbone interact. energy: -0.445 local terms energy: -209.368341 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -618.330821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.330821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.150885 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -179.530 Base-Backbone interact. energy: 0.054 local terms energy: -204.805768 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -563.299533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.299533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.119673 (E_RNA) where: Base-Base interactions energy: -389.093 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.613 local terms energy: -176.413315 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -815.817276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.817276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.336253 (E_RNA) where: Base-Base interactions energy: -554.070 where: short stacking energy: -239.050 Base-Backbone interact. energy: -0.275 local terms energy: -262.990965 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -77.861 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -807.756046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.756046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.306247 (E_RNA) where: Base-Base interactions energy: -561.639 where: short stacking energy: -228.434 Base-Backbone interact. energy: -0.447 local terms energy: -247.220419 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -66.583 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -791.529328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.529328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.023826 (E_RNA) where: Base-Base interactions energy: -540.116 where: short stacking energy: -210.757 Base-Backbone interact. energy: -0.622 local terms energy: -251.285465 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -73.068 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -791.988071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.988071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.197095 (E_RNA) where: Base-Base interactions energy: -524.597 where: short stacking energy: -233.248 Base-Backbone interact. energy: -1.280 local terms energy: -268.320498 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -79.854 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -666.787494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.787494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.966845 (E_RNA) where: Base-Base interactions energy: -447.566 where: short stacking energy: -193.976 Base-Backbone interact. energy: 0.271 local terms energy: -220.671329 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -649.072931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.072931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.014162 (E_RNA) where: Base-Base interactions energy: -441.626 where: short stacking energy: -181.212 Base-Backbone interact. energy: 1.866 local terms energy: -212.253666 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -644.360587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.360587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.821928 (E_RNA) where: Base-Base interactions energy: -427.323 where: short stacking energy: -181.891 Base-Backbone interact. energy: -1.068 local terms energy: -218.430912 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -53.402 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -627.377777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.377777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.301912 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -173.681 Base-Backbone interact. energy: -1.197 local terms energy: -196.943619 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -617.914256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.914256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.521255 (E_RNA) where: Base-Base interactions energy: -406.487 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.897 local terms energy: -211.136962 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -532.385362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.385362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.750826 (E_RNA) where: Base-Base interactions energy: -353.027 where: short stacking energy: -153.813 Base-Backbone interact. energy: -1.377 local terms energy: -188.346170 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 10.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -826.148964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.148964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.842664 (E_RNA) where: Base-Base interactions energy: -584.616 where: short stacking energy: -253.533 Base-Backbone interact. energy: -0.972 local terms energy: -242.254683 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -72.062 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -814.433312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.433312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.458630 (E_RNA) where: Base-Base interactions energy: -560.921 where: short stacking energy: -239.406 Base-Backbone interact. energy: -0.245 local terms energy: -258.292633 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -55.925 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -77.356 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -797.752925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.752925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.763081 (E_RNA) where: Base-Base interactions energy: -555.673 where: short stacking energy: -234.321 Base-Backbone interact. energy: -0.052 local terms energy: -244.038303 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -72.349 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -764.570285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.570285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.148376 (E_RNA) where: Base-Base interactions energy: -519.822 where: short stacking energy: -220.349 Base-Backbone interact. energy: 0.709 local terms energy: -247.034725 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -70.773 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -694.264823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.264823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.389947 (E_RNA) where: Base-Base interactions energy: -461.405 where: short stacking energy: -216.595 Base-Backbone interact. energy: 0.042 local terms energy: -234.026357 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -67.378 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -657.900125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.900125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.593391 (E_RNA) where: Base-Base interactions energy: -447.347 where: short stacking energy: -190.696 Base-Backbone interact. energy: -0.353 local terms energy: -211.893627 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -62.966 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -639.040217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.040217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.951839 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -187.081 Base-Backbone interact. energy: -0.338 local terms energy: -210.503689 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -622.771898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.771898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.527869 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -182.244 Base-Backbone interact. energy: -0.663 local terms energy: -190.297680 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -579.600755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.600755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.963019 (E_RNA) where: Base-Base interactions energy: -393.934 where: short stacking energy: -180.759 Base-Backbone interact. energy: -0.765 local terms energy: -187.264453 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -596.796128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.796128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.887941 (E_RNA) where: Base-Base interactions energy: -401.984 where: short stacking energy: -169.846 Base-Backbone interact. energy: 0.970 local terms energy: -198.874039 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -812.644213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.644213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.926496 (E_RNA) where: Base-Base interactions energy: -559.512 where: short stacking energy: -242.316 Base-Backbone interact. energy: -0.386 local terms energy: -255.028823 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -75.009 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -818.295287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.295287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.977147 (E_RNA) where: Base-Base interactions energy: -551.896 where: short stacking energy: -231.189 Base-Backbone interact. energy: -1.823 local terms energy: -268.258181 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -77.774 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -799.431995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.431995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.368457 (E_RNA) where: Base-Base interactions energy: -543.552 where: short stacking energy: -230.095 Base-Backbone interact. energy: -2.109 local terms energy: -254.707588 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -79.069 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -691.014552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.014552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.568025 (E_RNA) where: Base-Base interactions energy: -457.741 where: short stacking energy: -189.610 Base-Backbone interact. energy: -1.198 local terms energy: -233.628965 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -60.059 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -741.387096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.387096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.943839 (E_RNA) where: Base-Base interactions energy: -513.226 where: short stacking energy: -208.539 Base-Backbone interact. energy: -1.414 local terms energy: -228.304046 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -69.395 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -664.393694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.393694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.564349 (E_RNA) where: Base-Base interactions energy: -449.336 where: short stacking energy: -188.011 Base-Backbone interact. energy: -0.189 local terms energy: -216.039426 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -59.746 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -641.849935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.849935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.688009 (E_RNA) where: Base-Base interactions energy: -427.667 where: short stacking energy: -181.709 Base-Backbone interact. energy: -0.509 local terms energy: -215.512141 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -59.592 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -634.571505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.571505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.998317 (E_RNA) where: Base-Base interactions energy: -426.975 where: short stacking energy: -181.415 Base-Backbone interact. energy: 0.347 local terms energy: -209.370458 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -56.428 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -587.745073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.391739 (E_RNA) where: Base-Base interactions energy: -407.059 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.556 local terms energy: -183.776815 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -583.893270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.893270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.416918 (E_RNA) where: Base-Base interactions energy: -403.361 where: short stacking energy: -173.592 Base-Backbone interact. energy: -1.381 local terms energy: -181.674556 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -812.918276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.918276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.295067 (E_RNA) where: Base-Base interactions energy: -561.914 where: short stacking energy: -242.030 Base-Backbone interact. energy: -2.418 local terms energy: -250.963353 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -72.663 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -808.888546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.888546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.238908 (E_RNA) where: Base-Base interactions energy: -545.567 where: short stacking energy: -233.556 Base-Backbone interact. energy: -0.410 local terms energy: -263.262259 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -80.512 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -795.420995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.420995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.774876 (E_RNA) where: Base-Base interactions energy: -547.489 where: short stacking energy: -236.609 Base-Backbone interact. energy: -1.277 local terms energy: -248.008997 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -59.834 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -74.738 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -703.834058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.834058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.371439 (E_RNA) where: Base-Base interactions energy: -476.145 where: short stacking energy: -199.731 Base-Backbone interact. energy: -0.834 local terms energy: -227.391846 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -60.197 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -726.500438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.500438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.391511 (E_RNA) where: Base-Base interactions energy: -502.142 where: short stacking energy: -216.387 Base-Backbone interact. energy: 2.491 local terms energy: -230.740137 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -68.515 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -659.976054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.976054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.486316 (E_RNA) where: Base-Base interactions energy: -443.556 where: short stacking energy: -187.438 Base-Backbone interact. energy: -0.680 local terms energy: -217.250343 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -53.560 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -652.612402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.612402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.507071 (E_RNA) where: Base-Base interactions energy: -440.888 where: short stacking energy: -188.872 Base-Backbone interact. energy: -0.053 local terms energy: -213.566422 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -64.056 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -650.173376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.173376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.845480 (E_RNA) where: Base-Base interactions energy: -442.471 where: short stacking energy: -184.757 Base-Backbone interact. energy: -1.406 local terms energy: -207.968283 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -58.820 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -612.041889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.041889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.662099 (E_RNA) where: Base-Base interactions energy: -409.937 where: short stacking energy: -184.177 Base-Backbone interact. energy: -1.540 local terms energy: -202.184821 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -575.286149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.286149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.033837 (E_RNA) where: Base-Base interactions energy: -406.491 where: short stacking energy: -172.092 Base-Backbone interact. energy: 0.618 local terms energy: -173.161703 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -827.531907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.531907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.794442 (E_RNA) where: Base-Base interactions energy: -576.031 where: short stacking energy: -246.619 Base-Backbone interact. energy: 0.103 local terms energy: -252.865843 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -80.020 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -812.053988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.053988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.977905 (E_RNA) where: Base-Base interactions energy: -552.099 where: short stacking energy: -245.727 Base-Backbone interact. energy: -2.970 local terms energy: -258.908866 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -80.582 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -796.727481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.727481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.740982 (E_RNA) where: Base-Base interactions energy: -544.776 where: short stacking energy: -234.265 Base-Backbone interact. energy: 0.099 local terms energy: -253.064432 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -74.168 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -747.019814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.019814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.327342 (E_RNA) where: Base-Base interactions energy: -525.232 where: short stacking energy: -211.669 Base-Backbone interact. energy: -1.052 local terms energy: -225.043988 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -692.038693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.038693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.246177 (E_RNA) where: Base-Base interactions energy: -468.981 where: short stacking energy: -201.159 Base-Backbone interact. energy: -1.657 local terms energy: -224.608286 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -59.836 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -668.819067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.819067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.798244 (E_RNA) where: Base-Base interactions energy: -452.874 where: short stacking energy: -188.807 Base-Backbone interact. energy: -0.993 local terms energy: -215.931509 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -643.759613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.759613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.904919 (E_RNA) where: Base-Base interactions energy: -437.475 where: short stacking energy: -198.677 Base-Backbone interact. energy: -1.076 local terms energy: -207.353691 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -61.424 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -635.028351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.028351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.829294 (E_RNA) where: Base-Base interactions energy: -434.684 where: short stacking energy: -195.137 Base-Backbone interact. energy: 2.326 local terms energy: -206.471078 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -604.824683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.824683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.162746 (E_RNA) where: Base-Base interactions energy: -403.215 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.156 local terms energy: -203.791923 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -570.495215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.495215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.459821 (E_RNA) where: Base-Base interactions energy: -378.241 where: short stacking energy: -152.941 Base-Backbone interact. energy: 0.102 local terms energy: -194.320285 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -822.308865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.308865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.393736 (E_RNA) where: Base-Base interactions energy: -554.633 where: short stacking energy: -242.429 Base-Backbone interact. energy: 0.378 local terms energy: -270.138331 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -80.729 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -811.748193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.748193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.678409 (E_RNA) where: Base-Base interactions energy: -556.900 where: short stacking energy: -234.806 Base-Backbone interact. energy: -0.931 local terms energy: -255.847491 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -76.404 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -800.048829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.048829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.747926 (E_RNA) where: Base-Base interactions energy: -543.682 where: short stacking energy: -234.241 Base-Backbone interact. energy: -1.095 local terms energy: -256.970969 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -74.799 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -758.126068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.126068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.075824 (E_RNA) where: Base-Base interactions energy: -519.941 where: short stacking energy: -209.905 Base-Backbone interact. energy: -0.912 local terms energy: -238.223309 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -65.566 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -691.544682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.544682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.434842 (E_RNA) where: Base-Base interactions energy: -465.049 where: short stacking energy: -207.926 Base-Backbone interact. energy: -0.363 local terms energy: -227.023304 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -61.142 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -708.569375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.569375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.184361 (E_RNA) where: Base-Base interactions energy: -486.832 where: short stacking energy: -214.722 Base-Backbone interact. energy: 0.244 local terms energy: -223.597110 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -68.967 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -651.819273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.819273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.078058 (E_RNA) where: Base-Base interactions energy: -438.887 where: short stacking energy: -179.948 Base-Backbone interact. energy: -0.184 local terms energy: -214.007202 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -622.122627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.122627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.964184 (E_RNA) where: Base-Base interactions energy: -421.824 where: short stacking energy: -181.494 Base-Backbone interact. energy: -0.371 local terms energy: -201.769760 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -583.518901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.518901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.602905 (E_RNA) where: Base-Base interactions energy: -394.382 where: short stacking energy: -175.450 Base-Backbone interact. energy: 0.792 local terms energy: -191.013303 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -596.211468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.211468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.220735 (E_RNA) where: Base-Base interactions energy: -411.103 where: short stacking energy: -174.736 Base-Backbone interact. energy: -0.605 local terms energy: -188.512916 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -826.056655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.056655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.994307 (E_RNA) where: Base-Base interactions energy: -547.658 where: short stacking energy: -234.849 Base-Backbone interact. energy: -0.814 local terms energy: -280.521708 where: bonds (distance) C4'-P energy: -54.455 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -73.984 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -808.483853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.483853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.557198 (E_RNA) where: Base-Base interactions energy: -546.796 where: short stacking energy: -237.738 Base-Backbone interact. energy: -0.692 local terms energy: -262.069336 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -74.603 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -802.146488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.146488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.968587 (E_RNA) where: Base-Base interactions energy: -564.995 where: short stacking energy: -226.845 Base-Backbone interact. energy: -0.299 local terms energy: -238.674584 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -75.014 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -756.817720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.817720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.635239 (E_RNA) where: Base-Base interactions energy: -520.396 where: short stacking energy: -217.105 Base-Backbone interact. energy: -1.648 local terms energy: -237.591412 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -65.565 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -693.748607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.748607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.047768 (E_RNA) where: Base-Base interactions energy: -464.109 where: short stacking energy: -204.818 Base-Backbone interact. energy: -0.633 local terms energy: -230.305846 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -66.635 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -709.100968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.100968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.183960 (E_RNA) where: Base-Base interactions energy: -496.818 where: short stacking energy: -210.405 Base-Backbone interact. energy: -0.233 local terms energy: -214.133152 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -65.810 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -628.094496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.094496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.243557 (E_RNA) where: Base-Base interactions energy: -415.234 where: short stacking energy: -185.621 Base-Backbone interact. energy: -1.592 local terms energy: -214.417680 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -629.199295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.199295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.917360 (E_RNA) where: Base-Base interactions energy: -423.318 where: short stacking energy: -200.621 Base-Backbone interact. energy: -0.179 local terms energy: -208.420516 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -57.638 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -598.096110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.096110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.765747 (E_RNA) where: Base-Base interactions energy: -399.265 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.512 local terms energy: -201.988520 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -588.426831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.790681 (E_RNA) where: Base-Base interactions energy: -384.440 where: short stacking energy: -169.221 Base-Backbone interact. energy: -1.508 local terms energy: -205.843112 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -825.864973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.864973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.072610 (E_RNA) where: Base-Base interactions energy: -570.617 where: short stacking energy: -238.118 Base-Backbone interact. energy: -1.691 local terms energy: -254.763915 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -76.071 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -804.033747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.033747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.372159 (E_RNA) where: Base-Base interactions energy: -560.084 where: short stacking energy: -254.071 Base-Backbone interact. energy: 0.509 local terms energy: -245.797229 where: bonds (distance) C4'-P energy: -49.925 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -74.823 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -781.197508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.197508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.234872 (E_RNA) where: Base-Base interactions energy: -530.714 where: short stacking energy: -223.076 Base-Backbone interact. energy: -1.878 local terms energy: -250.642639 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -68.829 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -774.370422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.370422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.963337 (E_RNA) where: Base-Base interactions energy: -537.485 where: short stacking energy: -226.456 Base-Backbone interact. energy: -0.049 local terms energy: -239.429702 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -72.787 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -714.583410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.583410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.916976 (E_RNA) where: Base-Base interactions energy: -499.426 where: short stacking energy: -204.491 Base-Backbone interact. energy: 4.559 local terms energy: -221.050349 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -656.134716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.134716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.113436 (E_RNA) where: Base-Base interactions energy: -432.162 where: short stacking energy: -192.343 Base-Backbone interact. energy: -0.656 local terms energy: -224.295142 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -66.032 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -623.556338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.556338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.368525 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -179.399 Base-Backbone interact. energy: -0.823 local terms energy: -200.371683 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -594.010426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.010426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.357312 (E_RNA) where: Base-Base interactions energy: -402.284 where: short stacking energy: -157.469 Base-Backbone interact. energy: -1.032 local terms energy: -192.041520 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -603.031546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.031546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.248096 (E_RNA) where: Base-Base interactions energy: -396.029 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.468 local terms energy: -208.751118 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -54.303 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -587.608002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.608002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.557340 (E_RNA) where: Base-Base interactions energy: -409.036 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.285 local terms energy: -180.236895 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -822.667061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.667061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.799716 (E_RNA) where: Base-Base interactions energy: -562.761 where: short stacking energy: -244.129 Base-Backbone interact. energy: -0.646 local terms energy: -261.392423 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -75.592 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -803.792718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.792718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.349495 (E_RNA) where: Base-Base interactions energy: -552.961 where: short stacking energy: -224.302 Base-Backbone interact. energy: -0.993 local terms energy: -251.395386 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -74.491 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -794.459981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.459981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.246891 (E_RNA) where: Base-Base interactions energy: -532.381 where: short stacking energy: -233.070 Base-Backbone interact. energy: -0.806 local terms energy: -262.059534 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -35.059 tors. eta vs tors. theta energy: -73.051 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -778.441662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.441662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.589087 (E_RNA) where: Base-Base interactions energy: -526.690 where: short stacking energy: -220.578 Base-Backbone interact. energy: -0.424 local terms energy: -252.475189 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -72.422 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -704.278608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.278608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.488110 (E_RNA) where: Base-Base interactions energy: -482.616 where: short stacking energy: -204.616 Base-Backbone interact. energy: -1.148 local terms energy: -224.724341 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -656.258440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.258440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.376755 (E_RNA) where: Base-Base interactions energy: -456.875 where: short stacking energy: -189.014 Base-Backbone interact. energy: -0.893 local terms energy: -199.608554 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -635.090538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.090538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.394826 (E_RNA) where: Base-Base interactions energy: -425.392 where: short stacking energy: -185.806 Base-Backbone interact. energy: -0.198 local terms energy: -210.804663 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -58.316 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -627.541834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.541834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.983093 (E_RNA) where: Base-Base interactions energy: -420.427 where: short stacking energy: -192.726 Base-Backbone interact. energy: -1.505 local terms energy: -209.050234 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -588.539335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.539335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.225560 (E_RNA) where: Base-Base interactions energy: -390.943 where: short stacking energy: -163.381 Base-Backbone interact. energy: 0.404 local terms energy: -200.686423 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -566.238585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.238585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.303558 (E_RNA) where: Base-Base interactions energy: -368.710 where: short stacking energy: -154.839 Base-Backbone interact. energy: 1.004 local terms energy: -201.596978 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -47.421 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -836.195206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.195206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.494936 (E_RNA) where: Base-Base interactions energy: -570.847 where: short stacking energy: -245.901 Base-Backbone interact. energy: -0.627 local terms energy: -266.021058 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -79.125 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -816.425762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.425762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.731114 (E_RNA) where: Base-Base interactions energy: -565.773 where: short stacking energy: -240.663 Base-Backbone interact. energy: -0.797 local terms energy: -251.160627 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -74.749 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -784.098027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.098027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.606877 (E_RNA) where: Base-Base interactions energy: -538.139 where: short stacking energy: -233.170 Base-Backbone interact. energy: -0.332 local terms energy: -246.136267 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -69.526 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -764.184448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.184448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.674325 (E_RNA) where: Base-Base interactions energy: -520.351 where: short stacking energy: -218.831 Base-Backbone interact. energy: -0.379 local terms energy: -243.944538 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -73.101 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -696.975349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.975349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.713146 (E_RNA) where: Base-Base interactions energy: -479.390 where: short stacking energy: -202.350 Base-Backbone interact. energy: -0.865 local terms energy: -219.458110 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -58.724 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -641.186704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.186704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.670274 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -170.843 Base-Backbone interact. energy: -1.404 local terms energy: -208.700054 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -646.351327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.351327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.956433 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -173.628 Base-Backbone interact. energy: -0.070 local terms energy: -207.213401 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -53.400 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -630.590105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.590105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.690208 (E_RNA) where: Base-Base interactions energy: -412.248 where: short stacking energy: -178.063 Base-Backbone interact. energy: 1.814 local terms energy: -221.256217 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -579.759990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.759990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.291909 (E_RNA) where: Base-Base interactions energy: -399.500 where: short stacking energy: -180.392 Base-Backbone interact. energy: 0.480 local terms energy: -184.271790 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -53.942 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -597.419271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.419271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.209357 (E_RNA) where: Base-Base interactions energy: -401.955 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.269 local terms energy: -197.985524 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -825.972949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.972949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.954156 (E_RNA) where: Base-Base interactions energy: -559.357 where: short stacking energy: -247.342 Base-Backbone interact. energy: 0.247 local terms energy: -268.843254 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -80.521 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -799.428669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.428669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.982295 (E_RNA) where: Base-Base interactions energy: -540.122 where: short stacking energy: -223.595 Base-Backbone interact. energy: -1.115 local terms energy: -258.744867 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -74.356 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -794.158983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.158983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.651186 (E_RNA) where: Base-Base interactions energy: -544.619 where: short stacking energy: -230.686 Base-Backbone interact. energy: -1.673 local terms energy: -248.359297 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -68.076 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -749.705581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.705581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.958932 (E_RNA) where: Base-Base interactions energy: -516.775 where: short stacking energy: -216.007 Base-Backbone interact. energy: -1.029 local terms energy: -233.154721 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -68.850 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -686.034560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.034560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.519364 (E_RNA) where: Base-Base interactions energy: -470.096 where: short stacking energy: -195.461 Base-Backbone interact. energy: 0.134 local terms energy: -218.557019 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -53.291 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -642.216603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.216603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.958397 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -174.617 Base-Backbone interact. energy: -2.964 local terms energy: -206.441418 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -639.104414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.104414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.999313 (E_RNA) where: Base-Base interactions energy: -428.739 where: short stacking energy: -185.586 Base-Backbone interact. energy: -1.342 local terms energy: -209.919109 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -59.782 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -605.358665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.358665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.220181 (E_RNA) where: Base-Base interactions energy: -429.962 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.440 local terms energy: -177.817835 where: bonds (distance) C4'-P energy: -37.267 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -625.440857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.440857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.529571 (E_RNA) where: Base-Base interactions energy: -412.828 where: short stacking energy: -188.132 Base-Backbone interact. energy: -0.012 local terms energy: -214.689267 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -616.894107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.894107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.488803 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -186.651 Base-Backbone interact. energy: -0.765 local terms energy: -193.804979 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -830.238714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.238714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.149159 (E_RNA) where: Base-Base interactions energy: -564.867 where: short stacking energy: -241.681 Base-Backbone interact. energy: -0.266 local terms energy: -266.015945 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -78.333 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -803.696730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.696730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.414917 (E_RNA) where: Base-Base interactions energy: -561.447 where: short stacking energy: -231.185 Base-Backbone interact. energy: -0.995 local terms energy: -243.973082 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -77.288 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -793.785390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.785390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.886778 (E_RNA) where: Base-Base interactions energy: -539.783 where: short stacking energy: -236.851 Base-Backbone interact. energy: -0.754 local terms energy: -255.349040 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -73.358 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -780.469682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.469682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.998826 (E_RNA) where: Base-Base interactions energy: -527.777 where: short stacking energy: -220.437 Base-Backbone interact. energy: -1.314 local terms energy: -252.907926 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -70.190 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -691.706617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.706617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.266100 (E_RNA) where: Base-Base interactions energy: -458.617 where: short stacking energy: -184.391 Base-Backbone interact. energy: -0.677 local terms energy: -233.972868 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -64.344 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -642.708425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.708425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.343405 (E_RNA) where: Base-Base interactions energy: -431.468 where: short stacking energy: -192.463 Base-Backbone interact. energy: -1.425 local terms energy: -214.450605 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -59.331 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -640.757505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.757505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.864438 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -173.970 Base-Backbone interact. energy: -0.628 local terms energy: -215.922050 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -634.494859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.494859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.436213 (E_RNA) where: Base-Base interactions energy: -434.500 where: short stacking energy: -173.744 Base-Backbone interact. energy: -0.200 local terms energy: -201.735926 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -628.684707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.684707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.709109 (E_RNA) where: Base-Base interactions energy: -426.293 where: short stacking energy: -180.958 Base-Backbone interact. energy: 3.809 local terms energy: -208.225355 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -58.529 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -600.566758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.566758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.278408 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -176.025 Base-Backbone interact. energy: -0.135 local terms energy: -198.558071 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -828.211504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.211504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.816483 (E_RNA) where: Base-Base interactions energy: -560.472 where: short stacking energy: -236.934 Base-Backbone interact. energy: 1.096 local terms energy: -269.440968 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -78.007 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -803.109222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.109222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.729907 (E_RNA) where: Base-Base interactions energy: -541.813 where: short stacking energy: -226.810 Base-Backbone interact. energy: -0.618 local terms energy: -262.298603 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -74.121 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -788.990235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.990235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.040022 (E_RNA) where: Base-Base interactions energy: -533.545 where: short stacking energy: -218.528 Base-Backbone interact. energy: -0.493 local terms energy: -257.002169 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -70.545 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -775.457689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.457689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.979240 (E_RNA) where: Base-Base interactions energy: -526.992 where: short stacking energy: -229.934 Base-Backbone interact. energy: 0.680 local terms energy: -251.666752 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -73.591 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -734.777137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.777137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.331645 (E_RNA) where: Base-Base interactions energy: -499.968 where: short stacking energy: -201.849 Base-Backbone interact. energy: -1.215 local terms energy: -237.148986 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -69.291 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -654.959193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.959193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.844081 (E_RNA) where: Base-Base interactions energy: -436.352 where: short stacking energy: -189.635 Base-Backbone interact. energy: -0.508 local terms energy: -218.984349 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -64.278 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -620.413210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.413210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.305855 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.298 local terms energy: -194.433243 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -634.491291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.491291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.837664 (E_RNA) where: Base-Base interactions energy: -417.293 where: short stacking energy: -179.300 Base-Backbone interact. energy: -0.104 local terms energy: -219.441304 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -54.794 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -588.224801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.224801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.815712 (E_RNA) where: Base-Base interactions energy: -397.965 where: short stacking energy: -157.201 Base-Backbone interact. energy: 0.755 local terms energy: -192.605870 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -601.734723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.734723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.086914 (E_RNA) where: Base-Base interactions energy: -395.139 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.356 local terms energy: -207.591710 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -55.441 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -821.499440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.499440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.360261 (E_RNA) where: Base-Base interactions energy: -558.776 where: short stacking energy: -243.147 Base-Backbone interact. energy: 0.056 local terms energy: -264.640340 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -41.882 tors. eta vs tors. theta energy: -77.880 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -806.685235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.685235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.187209 (E_RNA) where: Base-Base interactions energy: -559.398 where: short stacking energy: -239.424 Base-Backbone interact. energy: -1.228 local terms energy: -247.560343 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -75.447 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -773.816133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.816133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.182400 (E_RNA) where: Base-Base interactions energy: -525.853 where: short stacking energy: -224.002 Base-Backbone interact. energy: -0.373 local terms energy: -248.956612 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -72.535 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -777.056090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.056090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.648835 (E_RNA) where: Base-Base interactions energy: -525.003 where: short stacking energy: -214.891 Base-Backbone interact. energy: -0.506 local terms energy: -252.139186 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -74.068 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -724.078897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.078897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.950064 (E_RNA) where: Base-Base interactions energy: -498.126 where: short stacking energy: -199.913 Base-Backbone interact. energy: 0.550 local terms energy: -228.374287 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -659.545725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.545725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.314877 (E_RNA) where: Base-Base interactions energy: -441.652 where: short stacking energy: -190.971 Base-Backbone interact. energy: -0.089 local terms energy: -218.573488 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -60.566 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -639.966244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.966244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.424651 (E_RNA) where: Base-Base interactions energy: -436.002 where: short stacking energy: -189.763 Base-Backbone interact. energy: 2.015 local terms energy: -207.437693 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -55.997 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -620.512000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.512000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.658416 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -174.861 Base-Backbone interact. energy: -1.660 local terms energy: -205.764445 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -588.573458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.573458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.960282 (E_RNA) where: Base-Base interactions energy: -385.168 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.307 local terms energy: -206.484633 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -583.022099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.022099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.295942 (E_RNA) where: Base-Base interactions energy: -394.890 where: short stacking energy: -167.345 Base-Backbone interact. energy: -1.061 local terms energy: -190.344852 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -826.763207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.763207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.644337 (E_RNA) where: Base-Base interactions energy: -570.998 where: short stacking energy: -247.801 Base-Backbone interact. energy: -0.994 local terms energy: -256.652035 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -72.426 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -810.896251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.896251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.386128 (E_RNA) where: Base-Base interactions energy: -545.387 where: short stacking energy: -231.135 Base-Backbone interact. energy: -0.360 local terms energy: -266.639497 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -77.963 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -788.867810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.867810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.842191 (E_RNA) where: Base-Base interactions energy: -547.090 where: short stacking energy: -226.618 Base-Backbone interact. energy: -0.264 local terms energy: -242.487633 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -67.708 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -755.769568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.769568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.423157 (E_RNA) where: Base-Base interactions energy: -520.411 where: short stacking energy: -212.010 Base-Backbone interact. energy: -0.357 local terms energy: -236.655588 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -40.263 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -734.714926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.714926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.839829 (E_RNA) where: Base-Base interactions energy: -502.489 where: short stacking energy: -223.567 Base-Backbone interact. energy: -0.401 local terms energy: -233.950155 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -70.563 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -657.011638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.011638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.475415 (E_RNA) where: Base-Base interactions energy: -440.421 where: short stacking energy: -190.770 Base-Backbone interact. energy: -2.296 local terms energy: -216.758528 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -58.445 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -638.172309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.172309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.181254 (E_RNA) where: Base-Base interactions energy: -404.065 where: short stacking energy: -182.688 Base-Backbone interact. energy: 0.098 local terms energy: -237.214542 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -619.218852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.218852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.676781 (E_RNA) where: Base-Base interactions energy: -424.137 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.501 local terms energy: -198.038770 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -610.520192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.520192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.423834 (E_RNA) where: Base-Base interactions energy: -407.704 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.190 local terms energy: -205.530234 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -576.336500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.336500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.143144 (E_RNA) where: Base-Base interactions energy: -382.855 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.491 local terms energy: -197.797313 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -54.323 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -828.440660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.440660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.261808 (E_RNA) where: Base-Base interactions energy: -567.025 where: short stacking energy: -243.058 Base-Backbone interact. energy: 1.387 local terms energy: -263.623390 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -78.092 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -807.047838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.047838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.116029 (E_RNA) where: Base-Base interactions energy: -561.143 where: short stacking energy: -233.440 Base-Backbone interact. energy: -2.896 local terms energy: -245.076511 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -77.962 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -798.697428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.697428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.394471 (E_RNA) where: Base-Base interactions energy: -544.938 where: short stacking energy: -222.203 Base-Backbone interact. energy: -0.306 local terms energy: -254.150724 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -76.326 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -764.765041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.765041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.747121 (E_RNA) where: Base-Base interactions energy: -528.245 where: short stacking energy: -220.211 Base-Backbone interact. energy: -0.588 local terms energy: -236.914523 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -71.216 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -745.285404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.285404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.927144 (E_RNA) where: Base-Base interactions energy: -507.718 where: short stacking energy: -209.110 Base-Backbone interact. energy: 1.713 local terms energy: -243.922535 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -70.836 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -634.823126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.823126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.401799 (E_RNA) where: Base-Base interactions energy: -425.985 where: short stacking energy: -171.450 Base-Backbone interact. energy: -1.455 local terms energy: -210.961962 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -636.689965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.689965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.544932 (E_RNA) where: Base-Base interactions energy: -426.347 where: short stacking energy: -202.997 Base-Backbone interact. energy: 1.794 local terms energy: -214.992159 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -61.388 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -619.728011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.728011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.944388 (E_RNA) where: Base-Base interactions energy: -416.581 where: short stacking energy: -185.622 Base-Backbone interact. energy: -0.174 local terms energy: -205.189753 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -611.614645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.614645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.108827 (E_RNA) where: Base-Base interactions energy: -417.131 where: short stacking energy: -185.248 Base-Backbone interact. energy: -0.620 local terms energy: -195.357895 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -583.871129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.871129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.608873 (E_RNA) where: Base-Base interactions energy: -392.672 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.118 local terms energy: -193.819327 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -831.258493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.258493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.166132 (E_RNA) where: Base-Base interactions energy: -571.336 where: short stacking energy: -248.577 Base-Backbone interact. energy: -0.630 local terms energy: -261.200513 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -80.246 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -817.110373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.110373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.190834 (E_RNA) where: Base-Base interactions energy: -567.668 where: short stacking energy: -247.185 Base-Backbone interact. energy: -2.558 local terms energy: -248.965039 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -79.002 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -787.181311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.181311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.775061 (E_RNA) where: Base-Base interactions energy: -548.790 where: short stacking energy: -224.471 Base-Backbone interact. energy: -0.336 local terms energy: -239.649475 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -72.033 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -750.305350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.305350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.778904 (E_RNA) where: Base-Base interactions energy: -507.150 where: short stacking energy: -211.507 Base-Backbone interact. energy: -0.116 local terms energy: -244.512521 where: bonds (distance) C4'-P energy: -55.583 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -60.522 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -758.608894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.608894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.247720 (E_RNA) where: Base-Base interactions energy: -520.967 where: short stacking energy: -219.010 Base-Backbone interact. energy: -0.564 local terms energy: -237.716595 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -75.785 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -643.343493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.343493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.704210 (E_RNA) where: Base-Base interactions energy: -435.962 where: short stacking energy: -180.651 Base-Backbone interact. energy: 1.539 local terms energy: -211.281458 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -621.326676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.326676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.616128 (E_RNA) where: Base-Base interactions energy: -410.772 where: short stacking energy: -176.585 Base-Backbone interact. energy: -0.762 local terms energy: -211.082885 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -53.090 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -618.792111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.792111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.159544 (E_RNA) where: Base-Base interactions energy: -419.014 where: short stacking energy: -177.444 Base-Backbone interact. energy: 0.125 local terms energy: -201.270469 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -605.552937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.552937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.358617 (E_RNA) where: Base-Base interactions energy: -414.349 where: short stacking energy: -185.597 Base-Backbone interact. energy: -0.320 local terms energy: -194.689875 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -582.105082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.105082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.168086 (E_RNA) where: Base-Base interactions energy: -402.339 where: short stacking energy: -167.419 Base-Backbone interact. energy: -1.024 local terms energy: -181.805783 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -818.369999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.369999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.429890 (E_RNA) where: Base-Base interactions energy: -571.177 where: short stacking energy: -242.415 Base-Backbone interact. energy: -0.492 local terms energy: -250.760648 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -70.426 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -814.444373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.444373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.659488 (E_RNA) where: Base-Base interactions energy: -549.099 where: short stacking energy: -234.984 Base-Backbone interact. energy: -1.088 local terms energy: -266.472301 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -74.468 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -790.635948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.635948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.299175 (E_RNA) where: Base-Base interactions energy: -538.752 where: short stacking energy: -233.600 Base-Backbone interact. energy: -1.873 local terms energy: -250.674538 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -73.278 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -791.756020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.756020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.992383 (E_RNA) where: Base-Base interactions energy: -531.654 where: short stacking energy: -215.759 Base-Backbone interact. energy: -1.084 local terms energy: -261.255042 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -74.628 Dist. restrs. and SS energy: 2.236 (S_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: 330 Temperature: 1.100000 Total energy: -742.708893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.708893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.537322 (E_RNA) where: Base-Base interactions energy: -499.706 where: short stacking energy: -207.562 Base-Backbone interact. energy: -0.410 local terms energy: -243.420714 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -70.656 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -643.141112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.141112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.201027 (E_RNA) where: Base-Base interactions energy: -432.683 where: short stacking energy: -198.745 Base-Backbone interact. energy: -1.237 local terms energy: -210.281424 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -57.843 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -650.779877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.779877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.006338 (E_RNA) where: Base-Base interactions energy: -430.106 where: short stacking energy: -178.158 Base-Backbone interact. energy: -0.785 local terms energy: -221.115529 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -605.338627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.338627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.362210 (E_RNA) where: Base-Base interactions energy: -403.716 where: short stacking energy: -169.873 Base-Backbone interact. energy: 2.052 local terms energy: -204.698396 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -597.189833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.189833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.660649 (E_RNA) where: Base-Base interactions energy: -400.611 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.740 local terms energy: -197.310489 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -595.657129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.657129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.540317 (E_RNA) where: Base-Base interactions energy: -389.275 where: short stacking energy: -175.166 Base-Backbone interact. energy: -0.803 local terms energy: -207.462557 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -59.497 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -835.688699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.688699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.144574 (E_RNA) where: Base-Base interactions energy: -567.524 where: short stacking energy: -231.112 Base-Backbone interact. energy: -0.530 local terms energy: -269.090839 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -73.722 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -794.296038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.296038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.757388 (E_RNA) where: Base-Base interactions energy: -553.985 where: short stacking energy: -234.078 Base-Backbone interact. energy: -0.667 local terms energy: -240.105743 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -64.040 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -804.684074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.684074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.326826 (E_RNA) where: Base-Base interactions energy: -546.073 where: short stacking energy: -236.793 Base-Backbone interact. energy: -1.720 local terms energy: -258.533990 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -79.452 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -724.893763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.893763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.344226 (E_RNA) where: Base-Base interactions energy: -495.043 where: short stacking energy: -199.679 Base-Backbone interact. energy: -2.300 local terms energy: -230.001538 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -60.637 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -758.881466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.881466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.224236 (E_RNA) where: Base-Base interactions energy: -518.952 where: short stacking energy: -214.982 Base-Backbone interact. energy: -0.126 local terms energy: -241.145737 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -69.374 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -675.004715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.004715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.111426 (E_RNA) where: Base-Base interactions energy: -435.563 where: short stacking energy: -198.500 Base-Backbone interact. energy: 1.456 local terms energy: -243.004263 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -653.965148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.965148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.747296 (E_RNA) where: Base-Base interactions energy: -436.423 where: short stacking energy: -188.885 Base-Backbone interact. energy: 0.992 local terms energy: -219.316032 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -57.269 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -624.830893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.830893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.680709 (E_RNA) where: Base-Base interactions energy: -412.849 where: short stacking energy: -190.371 Base-Backbone interact. energy: 3.756 local terms energy: -217.587977 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -57.616 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -592.267241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.267241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.902843 (E_RNA) where: Base-Base interactions energy: -401.936 where: short stacking energy: -156.234 Base-Backbone interact. energy: -1.504 local terms energy: -191.462916 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -562.021206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.021206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.438881 (E_RNA) where: Base-Base interactions energy: -381.428 where: short stacking energy: -152.800 Base-Backbone interact. energy: -0.372 local terms energy: -183.638506 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -820.392399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.392399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.888654 (E_RNA) where: Base-Base interactions energy: -556.619 where: short stacking energy: -230.162 Base-Backbone interact. energy: -0.939 local terms energy: -265.330681 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -77.988 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -794.764936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.764936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.127397 (E_RNA) where: Base-Base interactions energy: -555.729 where: short stacking energy: -225.690 Base-Backbone interact. energy: -0.941 local terms energy: -238.457174 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -64.360 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -807.738330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.738330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.028769 (E_RNA) where: Base-Base interactions energy: -538.056 where: short stacking energy: -230.907 Base-Backbone interact. energy: -0.173 local terms energy: -270.799625 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -75.704 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -742.404474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.404474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.098592 (E_RNA) where: Base-Base interactions energy: -506.595 where: short stacking energy: -219.108 Base-Backbone interact. energy: -1.327 local terms energy: -236.176461 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -67.471 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -761.349793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.349793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.330620 (E_RNA) where: Base-Base interactions energy: -529.583 where: short stacking energy: -229.319 Base-Backbone interact. energy: -0.653 local terms energy: -233.095419 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -67.929 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -662.346663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.346663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.762324 (E_RNA) where: Base-Base interactions energy: -444.722 where: short stacking energy: -183.687 Base-Backbone interact. energy: 0.368 local terms energy: -218.408498 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -58.961 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -629.316053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.316053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.644228 (E_RNA) where: Base-Base interactions energy: -422.685 where: short stacking energy: -181.940 Base-Backbone interact. energy: -0.171 local terms energy: -207.788409 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -621.601994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.601994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.962365 (E_RNA) where: Base-Base interactions energy: -419.651 where: short stacking energy: -174.564 Base-Backbone interact. energy: -0.592 local terms energy: -203.719057 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -54.282 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -591.324003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.324003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.280865 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -164.344 Base-Backbone interact. energy: 0.661 local terms energy: -182.653472 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -573.694863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.694863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.309164 (E_RNA) where: Base-Base interactions energy: -394.187 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.092 local terms energy: -184.030468 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -833.092209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.092209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.629647 (E_RNA) where: Base-Base interactions energy: -575.035 where: short stacking energy: -240.936 Base-Backbone interact. energy: -1.741 local terms energy: -257.853620 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -75.925 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -825.035686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.035686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.536575 (E_RNA) where: Base-Base interactions energy: -555.975 where: short stacking energy: -232.963 Base-Backbone interact. energy: -1.801 local terms energy: -267.760765 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -77.274 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -788.585402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.585402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.162513 (E_RNA) where: Base-Base interactions energy: -549.461 where: short stacking energy: -224.934 Base-Backbone interact. energy: -0.163 local terms energy: -239.538348 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -68.906 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -767.737012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.737012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.132833 (E_RNA) where: Base-Base interactions energy: -539.416 where: short stacking energy: -234.044 Base-Backbone interact. energy: -1.232 local terms energy: -227.484857 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -73.830 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -715.684118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.684118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.258759 (E_RNA) where: Base-Base interactions energy: -485.774 where: short stacking energy: -211.026 Base-Backbone interact. energy: -0.235 local terms energy: -230.250175 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -64.161 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -688.620835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.620835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.854322 (E_RNA) where: Base-Base interactions energy: -467.908 where: short stacking energy: -194.587 Base-Backbone interact. energy: 0.048 local terms energy: -221.994640 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -646.705640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.705640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.080729 (E_RNA) where: Base-Base interactions energy: -445.835 where: short stacking energy: -200.275 Base-Backbone interact. energy: -0.280 local terms energy: -201.966450 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -54.622 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -610.118486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.118486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.717600 (E_RNA) where: Base-Base interactions energy: -403.240 where: short stacking energy: -171.299 Base-Backbone interact. energy: -0.311 local terms energy: -208.165963 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -582.729795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.729795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.743822 (E_RNA) where: Base-Base interactions energy: -410.787 where: short stacking energy: -165.032 Base-Backbone interact. energy: -1.506 local terms energy: -171.451232 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -571.495941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.495941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.200344 (E_RNA) where: Base-Base interactions energy: -392.325 where: short stacking energy: -175.930 Base-Backbone interact. energy: -0.132 local terms energy: -183.742608 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -55.080 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -833.262190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.262190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.334056 (E_RNA) where: Base-Base interactions energy: -578.067 where: short stacking energy: -257.642 Base-Backbone interact. energy: -2.014 local terms energy: -255.253138 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -75.071 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -807.033794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.033794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.865540 (E_RNA) where: Base-Base interactions energy: -566.980 where: short stacking energy: -252.919 Base-Backbone interact. energy: -0.919 local terms energy: -239.966608 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -75.483 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -764.533125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.533125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.114711 (E_RNA) where: Base-Base interactions energy: -524.825 where: short stacking energy: -215.484 Base-Backbone interact. energy: -0.048 local terms energy: -240.241128 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -70.733 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -760.348945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.348945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.164404 (E_RNA) where: Base-Base interactions energy: -531.590 where: short stacking energy: -224.781 Base-Backbone interact. energy: 2.198 local terms energy: -233.772894 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -69.380 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -705.828011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.828011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.035301 (E_RNA) where: Base-Base interactions energy: -470.301 where: short stacking energy: -203.339 Base-Backbone interact. energy: 1.465 local terms energy: -239.199737 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -59.098 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -678.440142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.440142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.115196 (E_RNA) where: Base-Base interactions energy: -457.096 where: short stacking energy: -204.405 Base-Backbone interact. energy: -1.356 local terms energy: -221.663141 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -55.580 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -645.327897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.327897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.191263 (E_RNA) where: Base-Base interactions energy: -451.542 where: short stacking energy: -182.256 Base-Backbone interact. energy: 0.955 local terms energy: -196.604263 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -54.614 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -627.464459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.464459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.146796 (E_RNA) where: Base-Base interactions energy: -438.350 where: short stacking energy: -192.091 Base-Backbone interact. energy: -1.249 local terms energy: -188.547652 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -57.166 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -583.490169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.490169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.314409 (E_RNA) where: Base-Base interactions energy: -393.553 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.390 local terms energy: -194.371403 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -575.013794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.013794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.507108 (E_RNA) where: Base-Base interactions energy: -382.373 where: short stacking energy: -149.190 Base-Backbone interact. energy: 1.771 local terms energy: -197.904994 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -47.897 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -844.204383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.204383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.232632 (E_RNA) where: Base-Base interactions energy: -577.887 where: short stacking energy: -239.861 Base-Backbone interact. energy: -1.439 local terms energy: -266.906846 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -78.946 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -822.230739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.230739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.916142 (E_RNA) where: Base-Base interactions energy: -559.010 where: short stacking energy: -236.226 Base-Backbone interact. energy: 0.696 local terms energy: -266.602785 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -74.766 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -774.709477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.709477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.794272 (E_RNA) where: Base-Base interactions energy: -540.339 where: short stacking energy: -206.914 Base-Backbone interact. energy: -0.598 local terms energy: -234.856912 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -777.464882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.464882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.914561 (E_RNA) where: Base-Base interactions energy: -529.265 where: short stacking energy: -220.241 Base-Backbone interact. energy: -0.618 local terms energy: -248.031770 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -69.894 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -706.824615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.824615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.536050 (E_RNA) where: Base-Base interactions energy: -490.347 where: short stacking energy: -208.109 Base-Backbone interact. energy: -1.195 local terms energy: -216.993156 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -61.882 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -641.431491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.431491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.736035 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -181.440 Base-Backbone interact. energy: -0.213 local terms energy: -235.493212 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -634.793614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.793614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.178150 (E_RNA) where: Base-Base interactions energy: -441.477 where: short stacking energy: -188.805 Base-Backbone interact. energy: 1.102 local terms energy: -194.803123 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -640.725804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.725804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.352972 (E_RNA) where: Base-Base interactions energy: -423.199 where: short stacking energy: -181.703 Base-Backbone interact. energy: -0.424 local terms energy: -220.729491 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -603.008917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.008917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.656396 (E_RNA) where: Base-Base interactions energy: -399.811 where: short stacking energy: -163.621 Base-Backbone interact. energy: 1.689 local terms energy: -207.534353 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -55.740 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -608.474607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.474607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.016570 (E_RNA) where: Base-Base interactions energy: -400.857 where: short stacking energy: -170.162 Base-Backbone interact. energy: -1.504 local terms energy: -208.656002 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -840.883607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.883607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.519026 (E_RNA) where: Base-Base interactions energy: -582.394 where: short stacking energy: -241.391 Base-Backbone interact. energy: -0.625 local terms energy: -260.499700 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -77.290 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -811.607334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.607334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.926520 (E_RNA) where: Base-Base interactions energy: -556.478 where: short stacking energy: -235.698 Base-Backbone interact. energy: -0.634 local terms energy: -254.815209 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -76.256 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -794.811782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.811782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.402240 (E_RNA) where: Base-Base interactions energy: -541.813 where: short stacking energy: -222.119 Base-Backbone interact. energy: -1.249 local terms energy: -252.339498 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -75.799 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -762.861079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.861079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.446412 (E_RNA) where: Base-Base interactions energy: -510.754 where: short stacking energy: -215.883 Base-Backbone interact. energy: -0.690 local terms energy: -252.002134 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -74.598 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -712.927952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.927952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.167738 (E_RNA) where: Base-Base interactions energy: -485.163 where: short stacking energy: -200.627 Base-Backbone interact. energy: -0.702 local terms energy: -229.302087 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -59.877 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -640.369523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.369523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.146165 (E_RNA) where: Base-Base interactions energy: -426.948 where: short stacking energy: -185.598 Base-Backbone interact. energy: -1.881 local terms energy: -213.317449 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -665.332866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.332866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.288692 (E_RNA) where: Base-Base interactions energy: -456.458 where: short stacking energy: -202.744 Base-Backbone interact. energy: 1.272 local terms energy: -213.102750 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -63.044 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -618.056117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.056117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.594486 (E_RNA) where: Base-Base interactions energy: -417.750 where: short stacking energy: -174.548 Base-Backbone interact. energy: -0.065 local terms energy: -201.779428 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -612.074797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.074797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.985961 (E_RNA) where: Base-Base interactions energy: -411.278 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.735 local terms energy: -200.972880 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -56.205 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -577.285299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.285299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.034694 (E_RNA) where: Base-Base interactions energy: -391.035 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.738 local terms energy: -188.261966 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -56.848 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -855.064769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.064769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.260240 (E_RNA) where: Base-Base interactions energy: -599.032 where: short stacking energy: -266.024 Base-Backbone interact. energy: 0.177 local terms energy: -257.405339 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -82.893 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -805.017469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.017469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.189374 (E_RNA) where: Base-Base interactions energy: -548.295 where: short stacking energy: -234.809 Base-Backbone interact. energy: -0.765 local terms energy: -258.129538 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -79.091 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -792.714554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.714554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.561319 (E_RNA) where: Base-Base interactions energy: -541.881 where: short stacking energy: -230.228 Base-Backbone interact. energy: -2.405 local terms energy: -250.274683 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -71.267 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -711.026379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.026379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.433270 (E_RNA) where: Base-Base interactions energy: -481.331 where: short stacking energy: -208.195 Base-Backbone interact. energy: -0.336 local terms energy: -231.766451 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -66.937 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -739.837502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.837502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.119913 (E_RNA) where: Base-Base interactions energy: -507.987 where: short stacking energy: -217.613 Base-Backbone interact. energy: 0.086 local terms energy: -233.218847 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -65.819 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -666.108222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.108222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.559281 (E_RNA) where: Base-Base interactions energy: -449.372 where: short stacking energy: -208.366 Base-Backbone interact. energy: -1.719 local terms energy: -216.468345 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -59.483 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -638.000795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.000795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.355872 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -188.790 Base-Backbone interact. energy: -0.146 local terms energy: -210.826384 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -633.388523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.388523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.201067 (E_RNA) where: Base-Base interactions energy: -442.972 where: short stacking energy: -193.406 Base-Backbone interact. energy: 0.310 local terms energy: -193.539420 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -61.345 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -610.901962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.901962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.550417 (E_RNA) where: Base-Base interactions energy: -421.102 where: short stacking energy: -180.091 Base-Backbone interact. energy: 1.035 local terms energy: -195.482696 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -53.425 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -585.755063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.755063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.043396 (E_RNA) where: Base-Base interactions energy: -387.109 where: short stacking energy: -149.493 Base-Backbone interact. energy: -0.419 local terms energy: -203.515791 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -819.204230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.204230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.605428 (E_RNA) where: Base-Base interactions energy: -559.993 where: short stacking energy: -239.453 Base-Backbone interact. energy: -1.534 local terms energy: -259.077913 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -74.662 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -821.721626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.721626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.314431 (E_RNA) where: Base-Base interactions energy: -574.747 where: short stacking energy: -240.821 Base-Backbone interact. energy: -0.887 local terms energy: -248.680381 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -79.019 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -803.304936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.304936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.039615 (E_RNA) where: Base-Base interactions energy: -563.788 where: short stacking energy: -230.284 Base-Backbone interact. energy: -0.543 local terms energy: -240.709397 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -73.615 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -728.659967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.659967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.092614 (E_RNA) where: Base-Base interactions energy: -493.352 where: short stacking energy: -199.956 Base-Backbone interact. energy: -0.221 local terms energy: -237.519876 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -68.062 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -748.341864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.341864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.175373 (E_RNA) where: Base-Base interactions energy: -518.830 where: short stacking energy: -218.571 Base-Backbone interact. energy: 0.747 local terms energy: -231.092091 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -63.126 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -638.414440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.414440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.664085 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -188.061 Base-Backbone interact. energy: -1.002 local terms energy: -213.850348 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -53.815 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -644.929577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.929577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.739424 (E_RNA) where: Base-Base interactions energy: -426.728 where: short stacking energy: -186.194 Base-Backbone interact. energy: 2.021 local terms energy: -224.032019 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -57.238 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -618.773140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.773140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.958632 (E_RNA) where: Base-Base interactions energy: -424.337 where: short stacking energy: -167.096 Base-Backbone interact. energy: -1.851 local terms energy: -193.770852 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -606.287321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.287321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.753250 (E_RNA) where: Base-Base interactions energy: -406.048 where: short stacking energy: -181.609 Base-Backbone interact. energy: -0.715 local terms energy: -200.990791 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -591.283326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.283326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.000975 (E_RNA) where: Base-Base interactions energy: -386.745 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.875 local terms energy: -209.381015 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -54.570 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -815.593751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.593751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.982364 (E_RNA) where: Base-Base interactions energy: -570.339 where: short stacking energy: -225.133 Base-Backbone interact. energy: -1.977 local terms energy: -243.665918 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -70.342 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -811.287151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.287151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.951743 (E_RNA) where: Base-Base interactions energy: -562.782 where: short stacking energy: -227.449 Base-Backbone interact. energy: -0.446 local terms energy: -249.723484 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -78.235 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -796.604871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.604871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.154881 (E_RNA) where: Base-Base interactions energy: -550.921 where: short stacking energy: -242.055 Base-Backbone interact. energy: -0.357 local terms energy: -245.876607 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -75.742 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -769.445014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.445014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.615734 (E_RNA) where: Base-Base interactions energy: -522.163 where: short stacking energy: -209.248 Base-Backbone interact. energy: -0.180 local terms energy: -248.272236 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -43.480 tors. eta vs tors. theta energy: -71.596 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -687.490412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.490412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.951388 (E_RNA) where: Base-Base interactions energy: -459.394 where: short stacking energy: -196.288 Base-Backbone interact. energy: 0.736 local terms energy: -230.293575 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -64.175 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -664.428665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.428665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.196343 (E_RNA) where: Base-Base interactions energy: -451.661 where: short stacking energy: -193.176 Base-Backbone interact. energy: -0.975 local terms energy: -213.560496 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -651.055935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.055935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.123695 (E_RNA) where: Base-Base interactions energy: -452.401 where: short stacking energy: -208.315 Base-Backbone interact. energy: -0.218 local terms energy: -200.504370 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -63.827 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -615.661708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.661708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.217225 (E_RNA) where: Base-Base interactions energy: -409.479 where: short stacking energy: -177.487 Base-Backbone interact. energy: -1.188 local terms energy: -205.550684 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -54.924 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -587.283865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.283865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.140321 (E_RNA) where: Base-Base interactions energy: -399.352 where: short stacking energy: -167.486 Base-Backbone interact. energy: -1.241 local terms energy: -188.547199 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -614.084132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.084132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.571121 (E_RNA) where: Base-Base interactions energy: -399.714 where: short stacking energy: -170.058 Base-Backbone interact. energy: -0.420 local terms energy: -217.437977 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -54.193 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -815.675829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.675829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.894302 (E_RNA) where: Base-Base interactions energy: -550.469 where: short stacking energy: -231.359 Base-Backbone interact. energy: -0.026 local terms energy: -267.399701 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -74.361 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -797.272375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.272375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.936365 (E_RNA) where: Base-Base interactions energy: -550.975 where: short stacking energy: -237.838 Base-Backbone interact. energy: -0.821 local terms energy: -248.140083 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -72.299 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -798.482410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.482410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.772707 (E_RNA) where: Base-Base interactions energy: -548.719 where: short stacking energy: -211.806 Base-Backbone interact. energy: -0.261 local terms energy: -250.793199 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -73.051 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -765.116816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.116816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.408382 (E_RNA) where: Base-Base interactions energy: -531.548 where: short stacking energy: -224.742 Base-Backbone interact. energy: -1.032 local terms energy: -234.828470 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -76.959 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -675.378045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.378045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.035328 (E_RNA) where: Base-Base interactions energy: -456.135 where: short stacking energy: -208.347 Base-Backbone interact. energy: -0.553 local terms energy: -220.347450 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -47.950 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -61.875 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -648.250041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.250041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.950706 (E_RNA) where: Base-Base interactions energy: -460.226 where: short stacking energy: -198.215 Base-Backbone interact. energy: -1.540 local terms energy: -190.184938 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -625.425396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.425396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.652567 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -188.155 Base-Backbone interact. energy: -0.506 local terms energy: -191.937041 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -641.912273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.912273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.588360 (E_RNA) where: Base-Base interactions energy: -427.234 where: short stacking energy: -181.211 Base-Backbone interact. energy: -1.332 local terms energy: -217.021811 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -58.113 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -601.286015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.286015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.506665 (E_RNA) where: Base-Base interactions energy: -419.200 where: short stacking energy: -176.573 Base-Backbone interact. energy: 3.007 local terms energy: -192.313574 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -612.101773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.101773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.745268 (E_RNA) where: Base-Base interactions energy: -416.023 where: short stacking energy: -174.541 Base-Backbone interact. energy: -1.047 local terms energy: -196.675454 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -56.263 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -815.411902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.411902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.995931 (E_RNA) where: Base-Base interactions energy: -565.128 where: short stacking energy: -236.948 Base-Backbone interact. energy: -0.691 local terms energy: -252.177169 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -74.925 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -818.660982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.660982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.503420 (E_RNA) where: Base-Base interactions energy: -571.973 where: short stacking energy: -222.197 Base-Backbone interact. energy: -2.591 local terms energy: -245.939673 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -76.453 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -794.506875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.506875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.264043 (E_RNA) where: Base-Base interactions energy: -548.067 where: short stacking energy: -230.703 Base-Backbone interact. energy: -0.952 local terms energy: -249.244898 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -78.615 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -755.488514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.488514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.817586 (E_RNA) where: Base-Base interactions energy: -509.775 where: short stacking energy: -223.861 Base-Backbone interact. energy: -0.214 local terms energy: -246.828348 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -69.651 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -701.929317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.929317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.088946 (E_RNA) where: Base-Base interactions energy: -460.278 where: short stacking energy: -221.922 Base-Backbone interact. energy: -1.220 local terms energy: -243.590890 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -68.713 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -618.338172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.338172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.535510 (E_RNA) where: Base-Base interactions energy: -398.550 where: short stacking energy: -175.327 Base-Backbone interact. energy: -0.459 local terms energy: -222.525707 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -640.409018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.409018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.751767 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -187.467 Base-Backbone interact. energy: 2.012 local terms energy: -216.313851 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -57.467 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -590.319737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.319737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.861900 (E_RNA) where: Base-Base interactions energy: -406.882 where: short stacking energy: -183.673 Base-Backbone interact. energy: -0.261 local terms energy: -186.718626 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -614.422526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.422526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.855325 (E_RNA) where: Base-Base interactions energy: -400.345 where: short stacking energy: -171.169 Base-Backbone interact. energy: -0.603 local terms energy: -216.907658 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -53.135 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -597.831072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.831072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.476457 (E_RNA) where: Base-Base interactions energy: -403.965 where: short stacking energy: -176.757 Base-Backbone interact. energy: -0.470 local terms energy: -195.041841 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -817.300340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.300340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.048632 (E_RNA) where: Base-Base interactions energy: -554.168 where: short stacking energy: -235.306 Base-Backbone interact. energy: 0.734 local terms energy: -264.614108 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -71.678 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -792.308283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.308283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.782212 (E_RNA) where: Base-Base interactions energy: -535.942 where: short stacking energy: -228.020 Base-Backbone interact. energy: 0.656 local terms energy: -258.496938 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -69.773 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -807.078326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.078326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.953630 (E_RNA) where: Base-Base interactions energy: -551.994 where: short stacking energy: -239.065 Base-Backbone interact. energy: -0.518 local terms energy: -255.441454 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -77.802 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -761.483753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.483753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.462340 (E_RNA) where: Base-Base interactions energy: -527.281 where: short stacking energy: -217.300 Base-Backbone interact. energy: -0.178 local terms energy: -236.003833 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -68.435 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -672.756007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.756007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.180925 (E_RNA) where: Base-Base interactions energy: -445.084 where: short stacking energy: -193.724 Base-Backbone interact. energy: -1.557 local terms energy: -228.539894 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -637.263953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.263953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.406103 (E_RNA) where: Base-Base interactions energy: -439.410 where: short stacking energy: -183.171 Base-Backbone interact. energy: -1.508 local terms energy: -197.487856 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -54.916 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -608.064976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.064976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.488457 (E_RNA) where: Base-Base interactions energy: -414.830 where: short stacking energy: -177.857 Base-Backbone interact. energy: -1.759 local terms energy: -194.900027 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -609.882783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.882783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.881287 (E_RNA) where: Base-Base interactions energy: -416.798 where: short stacking energy: -172.791 Base-Backbone interact. energy: -1.189 local terms energy: -192.894301 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -608.455076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.455076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.590078 (E_RNA) where: Base-Base interactions energy: -402.457 where: short stacking energy: -174.953 Base-Backbone interact. energy: 2.885 local terms energy: -210.018351 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -57.087 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -584.505057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.505057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.911755 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.404 local terms energy: -193.526509 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -44.106 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -806.005891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.005891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.565951 (E_RNA) where: Base-Base interactions energy: -535.767 where: short stacking energy: -236.881 Base-Backbone interact. energy: -0.302 local terms energy: -270.496394 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -70.593 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -795.690657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.690657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.097295 (E_RNA) where: Base-Base interactions energy: -542.434 where: short stacking energy: -225.634 Base-Backbone interact. energy: -0.841 local terms energy: -255.823066 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -77.155 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -794.365795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.365795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.537127 (E_RNA) where: Base-Base interactions energy: -546.102 where: short stacking energy: -236.638 Base-Backbone interact. energy: -0.693 local terms energy: -250.742666 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -73.792 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -761.924766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.924766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.785805 (E_RNA) where: Base-Base interactions energy: -522.395 where: short stacking energy: -220.108 Base-Backbone interact. energy: 0.698 local terms energy: -243.088591 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -71.733 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -684.875392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.875392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.359157 (E_RNA) where: Base-Base interactions energy: -464.017 where: short stacking energy: -193.500 Base-Backbone interact. energy: 0.596 local terms energy: -222.938722 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -60.127 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -649.530647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.530647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.363258 (E_RNA) where: Base-Base interactions energy: -423.593 where: short stacking energy: -197.305 Base-Backbone interact. energy: -0.401 local terms energy: -229.368993 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -647.108716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.108716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.933020 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -189.440 Base-Backbone interact. energy: -0.401 local terms energy: -220.307674 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -607.430763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.430763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.462781 (E_RNA) where: Base-Base interactions energy: -421.901 where: short stacking energy: -197.765 Base-Backbone interact. energy: 0.101 local terms energy: -188.663072 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -57.682 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -599.600304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.600304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.109354 (E_RNA) where: Base-Base interactions energy: -394.959 where: short stacking energy: -163.461 Base-Backbone interact. energy: -1.003 local terms energy: -205.147129 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -592.212573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.212573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.316551 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.669 local terms energy: -202.600598 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -815.986842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.986842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.295122 (E_RNA) where: Base-Base interactions energy: -553.803 where: short stacking energy: -222.039 Base-Backbone interact. energy: -0.143 local terms energy: -263.348910 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -69.326 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -800.212395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.212395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.718932 (E_RNA) where: Base-Base interactions energy: -552.493 where: short stacking energy: -235.957 Base-Backbone interact. energy: -0.161 local terms energy: -249.065666 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -74.148 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -767.452136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.452136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.451377 (E_RNA) where: Base-Base interactions energy: -531.560 where: short stacking energy: -222.591 Base-Backbone interact. energy: -0.152 local terms energy: -237.739769 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -70.250 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -789.301774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.301774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.308479 (E_RNA) where: Base-Base interactions energy: -548.079 where: short stacking energy: -240.696 Base-Backbone interact. energy: -0.491 local terms energy: -243.737815 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -77.023 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -668.547239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.547239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.909408 (E_RNA) where: Base-Base interactions energy: -455.346 where: short stacking energy: -200.231 Base-Backbone interact. energy: -0.258 local terms energy: -216.304886 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -59.307 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -661.972841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.972841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.289188 (E_RNA) where: Base-Base interactions energy: -439.812 where: short stacking energy: -190.789 Base-Backbone interact. energy: -0.102 local terms energy: -224.374363 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -59.318 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -677.533037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.533037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.394279 (E_RNA) where: Base-Base interactions energy: -468.605 where: short stacking energy: -198.746 Base-Backbone interact. energy: -1.111 local terms energy: -208.678490 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -66.112 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -606.994363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.994363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.620730 (E_RNA) where: Base-Base interactions energy: -406.969 where: short stacking energy: -179.493 Base-Backbone interact. energy: -0.280 local terms energy: -204.371007 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -56.188 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -614.367449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.367449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.142403 (E_RNA) where: Base-Base interactions energy: -410.093 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.119 local terms energy: -206.929754 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -610.507675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.507675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.707029 (E_RNA) where: Base-Base interactions energy: -418.231 where: short stacking energy: -172.493 Base-Backbone interact. energy: -1.399 local terms energy: -194.076782 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -830.961747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.961747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.605456 (E_RNA) where: Base-Base interactions energy: -577.982 where: short stacking energy: -237.699 Base-Backbone interact. energy: -0.450 local terms energy: -255.173553 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -75.006 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -803.686306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.686306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.335051 (E_RNA) where: Base-Base interactions energy: -549.815 where: short stacking energy: -236.703 Base-Backbone interact. energy: 0.188 local terms energy: -254.707970 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -72.276 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -778.026574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.026574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.726841 (E_RNA) where: Base-Base interactions energy: -528.789 where: short stacking energy: -225.583 Base-Backbone interact. energy: -0.320 local terms energy: -251.617939 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -75.131 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -775.055659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.055659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.859054 (E_RNA) where: Base-Base interactions energy: -542.359 where: short stacking energy: -225.260 Base-Backbone interact. energy: -1.170 local terms energy: -233.330212 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -74.310 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -673.850613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.850613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.273862 (E_RNA) where: Base-Base interactions energy: -457.047 where: short stacking energy: -213.274 Base-Backbone interact. energy: -0.486 local terms energy: -218.741187 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -61.969 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -643.135161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.135161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.777076 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -188.806 Base-Backbone interact. energy: -0.734 local terms energy: -223.732610 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -55.320 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -631.613155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.613155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.758892 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -182.159 Base-Backbone interact. energy: -0.087 local terms energy: -208.146755 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -55.330 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -620.240406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.240406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.033179 (E_RNA) where: Base-Base interactions energy: -414.609 where: short stacking energy: -187.501 Base-Backbone interact. energy: -1.089 local terms energy: -208.334777 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -595.675177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.675177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.574974 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -168.998 Base-Backbone interact. energy: 0.368 local terms energy: -194.179248 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -618.184308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.184308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.470444 (E_RNA) where: Base-Base interactions energy: -419.890 where: short stacking energy: -171.238 Base-Backbone interact. energy: -1.287 local terms energy: -199.293624 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -817.024017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.024017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.408937 (E_RNA) where: Base-Base interactions energy: -558.602 where: short stacking energy: -244.904 Base-Backbone interact. energy: -0.770 local terms energy: -258.037056 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -70.684 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -800.080021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.080021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.194586 (E_RNA) where: Base-Base interactions energy: -553.287 where: short stacking energy: -224.236 Base-Backbone interact. energy: -1.918 local terms energy: -245.989319 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -71.525 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -789.527504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.527504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.801779 (E_RNA) where: Base-Base interactions energy: -543.459 where: short stacking energy: -235.137 Base-Backbone interact. energy: -1.468 local terms energy: -245.874182 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -73.700 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -768.262348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.262348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.701574 (E_RNA) where: Base-Base interactions energy: -522.002 where: short stacking energy: -217.175 Base-Backbone interact. energy: -1.951 local terms energy: -245.748101 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -68.660 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -674.556485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.556485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.113270 (E_RNA) where: Base-Base interactions energy: -454.772 where: short stacking energy: -215.004 Base-Backbone interact. energy: -0.844 local terms energy: -220.497449 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -59.942 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -651.136035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.136035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.589859 (E_RNA) where: Base-Base interactions energy: -451.006 where: short stacking energy: -185.762 Base-Backbone interact. energy: -1.595 local terms energy: -199.988250 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -623.821952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.821952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.877243 (E_RNA) where: Base-Base interactions energy: -427.984 where: short stacking energy: -188.100 Base-Backbone interact. energy: 1.483 local terms energy: -200.376294 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -56.821 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -618.387380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.387380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.422259 (E_RNA) where: Base-Base interactions energy: -437.749 where: short stacking energy: -183.870 Base-Backbone interact. energy: -0.420 local terms energy: -181.253079 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -600.620981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.620981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941951 (E_RNA) where: Base-Base interactions energy: -417.394 where: short stacking energy: -178.821 Base-Backbone interact. energy: -1.622 local terms energy: -182.925747 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -588.690590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.690590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.420135 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -173.228 Base-Backbone interact. energy: 2.143 local terms energy: -194.224805 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -818.340915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.340915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.071295 (E_RNA) where: Base-Base interactions energy: -562.128 where: short stacking energy: -246.526 Base-Backbone interact. energy: -0.527 local terms energy: -257.415897 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -78.151 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -785.293400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.293400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.393429 (E_RNA) where: Base-Base interactions energy: -546.088 where: short stacking energy: -222.679 Base-Backbone interact. energy: -0.793 local terms energy: -240.512648 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -71.364 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -781.632850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.632850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.878895 (E_RNA) where: Base-Base interactions energy: -536.589 where: short stacking energy: -230.797 Base-Backbone interact. energy: -1.327 local terms energy: -244.962824 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -72.394 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -780.034080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.034080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.670414 (E_RNA) where: Base-Base interactions energy: -535.415 where: short stacking energy: -220.422 Base-Backbone interact. energy: -0.250 local terms energy: -246.005715 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -72.482 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -683.867546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.867546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.748403 (E_RNA) where: Base-Base interactions energy: -451.216 where: short stacking energy: -185.406 Base-Backbone interact. energy: -0.024 local terms energy: -234.508592 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -61.950 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -642.431267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.431267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.910212 (E_RNA) where: Base-Base interactions energy: -437.988 where: short stacking energy: -175.379 Base-Backbone interact. energy: -0.678 local terms energy: -207.244860 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -57.686 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -633.572555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.572555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.767783 (E_RNA) where: Base-Base interactions energy: -420.452 where: short stacking energy: -166.031 Base-Backbone interact. energy: 1.481 local terms energy: -215.796617 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -631.315177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.315177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.270194 (E_RNA) where: Base-Base interactions energy: -442.642 where: short stacking energy: -184.100 Base-Backbone interact. energy: -0.928 local terms energy: -189.699344 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -589.655928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.655928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.660640 (E_RNA) where: Base-Base interactions energy: -387.148 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.309 local terms energy: -207.203462 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -53.495 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -593.002582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.002582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.406015 (E_RNA) where: Base-Base interactions energy: -400.817 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.364 local terms energy: -193.225510 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -817.671785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.671785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.296928 (E_RNA) where: Base-Base interactions energy: -569.904 where: short stacking energy: -241.951 Base-Backbone interact. energy: 0.485 local terms energy: -249.877958 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -73.870 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -798.774467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.774467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.223377 (E_RNA) where: Base-Base interactions energy: -542.156 where: short stacking energy: -226.858 Base-Backbone interact. energy: -1.153 local terms energy: -256.914086 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -76.215 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -808.080427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.080427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.213099 (E_RNA) where: Base-Base interactions energy: -558.403 where: short stacking energy: -246.047 Base-Backbone interact. energy: -0.873 local terms energy: -250.937400 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -75.213 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -757.474326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.474326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.131262 (E_RNA) where: Base-Base interactions energy: -541.703 where: short stacking energy: -225.321 Base-Backbone interact. energy: -0.684 local terms energy: -215.744600 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -65.992 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -674.912875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.912875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.668416 (E_RNA) where: Base-Base interactions energy: -445.546 where: short stacking energy: -196.913 Base-Backbone interact. energy: 0.912 local terms energy: -231.034137 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -55.461 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -657.700412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.700412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.954935 (E_RNA) where: Base-Base interactions energy: -442.393 where: short stacking energy: -201.360 Base-Backbone interact. energy: -0.805 local terms energy: -216.756823 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -53.629 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -635.316066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.316066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.666879 (E_RNA) where: Base-Base interactions energy: -428.609 where: short stacking energy: -175.583 Base-Backbone interact. energy: -0.248 local terms energy: -207.810043 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -614.904484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.904484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.322405 (E_RNA) where: Base-Base interactions energy: -409.195 where: short stacking energy: -169.630 Base-Backbone interact. energy: 0.060 local terms energy: -208.187343 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -59.250 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -631.426892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.426892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.051855 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -179.001 Base-Backbone interact. energy: 0.511 local terms energy: -213.713917 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -54.883 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -57.756 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -588.562073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.562073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.115536 (E_RNA) where: Base-Base interactions energy: -404.826 where: short stacking energy: -177.528 Base-Backbone interact. energy: -0.477 local terms energy: -184.812172 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -802.354536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.354536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.942126 (E_RNA) where: Base-Base interactions energy: -557.460 where: short stacking energy: -235.401 Base-Backbone interact. energy: -2.947 local terms energy: -242.535454 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -68.609 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -794.599220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.599220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.845460 (E_RNA) where: Base-Base interactions energy: -549.706 where: short stacking energy: -233.138 Base-Backbone interact. energy: -1.524 local terms energy: -244.615973 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -73.494 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -795.253791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.253791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.127208 (E_RNA) where: Base-Base interactions energy: -537.234 where: short stacking energy: -237.220 Base-Backbone interact. energy: -0.486 local terms energy: -259.407619 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -75.481 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -773.158080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.158080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.211047 (E_RNA) where: Base-Base interactions energy: -538.619 where: short stacking energy: -217.394 Base-Backbone interact. energy: -0.286 local terms energy: -235.305857 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -71.151 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -668.675075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.675075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.309423 (E_RNA) where: Base-Base interactions energy: -451.989 where: short stacking energy: -199.599 Base-Backbone interact. energy: 0.346 local terms energy: -218.666966 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -652.016950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.016950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.863188 (E_RNA) where: Base-Base interactions energy: -435.832 where: short stacking energy: -183.042 Base-Backbone interact. energy: -0.637 local terms energy: -217.394253 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -620.845659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.845659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.971268 (E_RNA) where: Base-Base interactions energy: -425.667 where: short stacking energy: -183.608 Base-Backbone interact. energy: 0.022 local terms energy: -197.326299 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -616.638608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.638608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.254956 (E_RNA) where: Base-Base interactions energy: -407.998 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.225 local terms energy: -209.031350 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -610.941178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.941178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.420644 (E_RNA) where: Base-Base interactions energy: -413.839 where: short stacking energy: -160.805 Base-Backbone interact. energy: 0.274 local terms energy: -198.855257 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -586.787108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.787108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.343790 (E_RNA) where: Base-Base interactions energy: -387.591 where: short stacking energy: -157.705 Base-Backbone interact. energy: 0.101 local terms energy: -201.853743 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -812.841373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.841373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.397794 (E_RNA) where: Base-Base interactions energy: -566.074 where: short stacking energy: -239.991 Base-Backbone interact. energy: 0.375 local terms energy: -248.698512 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -73.804 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -799.016104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.016104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.619897 (E_RNA) where: Base-Base interactions energy: -552.798 where: short stacking energy: -234.542 Base-Backbone interact. energy: -1.552 local terms energy: -246.269928 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -73.003 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -775.442990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.442990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.995982 (E_RNA) where: Base-Base interactions energy: -526.649 where: short stacking energy: -224.926 Base-Backbone interact. energy: -3.182 local terms energy: -247.165056 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -68.980 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -780.857237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.857237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.356995 (E_RNA) where: Base-Base interactions energy: -541.793 where: short stacking energy: -219.802 Base-Backbone interact. energy: -1.570 local terms energy: -237.993743 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -67.869 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -663.562414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.562414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.003106 (E_RNA) where: Base-Base interactions energy: -451.341 where: short stacking energy: -182.281 Base-Backbone interact. energy: -0.142 local terms energy: -214.520437 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -668.555299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.555299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.386687 (E_RNA) where: Base-Base interactions energy: -445.854 where: short stacking energy: -191.430 Base-Backbone interact. energy: -0.037 local terms energy: -225.496032 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -60.640 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -637.041715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.041715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.365895 (E_RNA) where: Base-Base interactions energy: -427.603 where: short stacking energy: -192.794 Base-Backbone interact. energy: -0.721 local terms energy: -210.041839 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -615.679911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.679911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.766418 (E_RNA) where: Base-Base interactions energy: -416.305 where: short stacking energy: -188.124 Base-Backbone interact. energy: -0.777 local terms energy: -199.684114 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -55.230 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -592.649866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.649866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.978449 (E_RNA) where: Base-Base interactions energy: -395.775 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.358 local terms energy: -201.845998 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -592.925486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.925486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.826073 (E_RNA) where: Base-Base interactions energy: -411.727 where: short stacking energy: -166.619 Base-Backbone interact. energy: 0.279 local terms energy: -186.377525 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -813.589507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.589507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.858364 (E_RNA) where: Base-Base interactions energy: -559.219 where: short stacking energy: -239.336 Base-Backbone interact. energy: -0.137 local terms energy: -256.502895 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -75.718 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -809.606036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.606036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.903166 (E_RNA) where: Base-Base interactions energy: -553.609 where: short stacking energy: -230.412 Base-Backbone interact. energy: -0.195 local terms energy: -258.098541 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -74.190 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -784.464151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.464151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.581647 (E_RNA) where: Base-Base interactions energy: -535.040 where: short stacking energy: -223.918 Base-Backbone interact. energy: -0.088 local terms energy: -250.453762 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -64.807 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -774.010426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.010426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.409142 (E_RNA) where: Base-Base interactions energy: -542.758 where: short stacking energy: -227.468 Base-Backbone interact. energy: 0.695 local terms energy: -234.345916 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -48.997 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -68.362 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -667.785151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.785151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.117829 (E_RNA) where: Base-Base interactions energy: -458.449 where: short stacking energy: -197.410 Base-Backbone interact. energy: 0.616 local terms energy: -212.285193 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -666.061732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.061732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.415672 (E_RNA) where: Base-Base interactions energy: -444.319 where: short stacking energy: -192.861 Base-Backbone interact. energy: -2.024 local terms energy: -221.072297 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -56.500 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -621.956061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.956061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.272769 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -174.210 Base-Backbone interact. energy: -0.965 local terms energy: -214.298942 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -607.768708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.768708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.222609 (E_RNA) where: Base-Base interactions energy: -408.065 where: short stacking energy: -177.366 Base-Backbone interact. energy: -0.521 local terms energy: -200.636578 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -590.661862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.661862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646439 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -171.042 Base-Backbone interact. energy: -1.223 local terms energy: -190.446717 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -591.972480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.972480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.129787 (E_RNA) where: Base-Base interactions energy: -382.593 where: short stacking energy: -147.385 Base-Backbone interact. energy: -1.596 local terms energy: -208.939975 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -826.547822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.547822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.130024 (E_RNA) where: Base-Base interactions energy: -567.055 where: short stacking energy: -241.179 Base-Backbone interact. energy: -2.020 local terms energy: -259.054793 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -74.114 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -796.637553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.637553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.625245 (E_RNA) where: Base-Base interactions energy: -540.160 where: short stacking energy: -224.973 Base-Backbone interact. energy: 0.534 local terms energy: -258.999128 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -80.629 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -803.315318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.315318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.168463 (E_RNA) where: Base-Base interactions energy: -553.547 where: short stacking energy: -221.436 Base-Backbone interact. energy: -0.467 local terms energy: -251.154755 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -73.798 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -779.127782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.127782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.764036 (E_RNA) where: Base-Base interactions energy: -535.874 where: short stacking energy: -223.806 Base-Backbone interact. energy: -0.919 local terms energy: -245.971296 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -44.063 tors. eta vs tors. theta energy: -69.985 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -671.567093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.567093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.573940 (E_RNA) where: Base-Base interactions energy: -454.586 where: short stacking energy: -181.864 Base-Backbone interact. energy: -0.953 local terms energy: -218.035418 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -646.755521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.755521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.711307 (E_RNA) where: Base-Base interactions energy: -421.581 where: short stacking energy: -182.266 Base-Backbone interact. energy: -0.422 local terms energy: -227.708121 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -52.972 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -619.390901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.390901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.244409 (E_RNA) where: Base-Base interactions energy: -438.877 where: short stacking energy: -184.717 Base-Backbone interact. energy: -1.152 local terms energy: -181.215675 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -626.279870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.279870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.250916 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -185.637 Base-Backbone interact. energy: -0.770 local terms energy: -199.015363 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -54.220 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -604.075389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.075389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.959782 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -177.821 Base-Backbone interact. energy: -0.633 local terms energy: -181.147521 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -576.475555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.475555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.053021 (E_RNA) where: Base-Base interactions energy: -381.424 where: short stacking energy: -163.034 Base-Backbone interact. energy: 0.338 local terms energy: -199.967303 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -831.517093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.517093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.316894 (E_RNA) where: Base-Base interactions energy: -573.803 where: short stacking energy: -241.136 Base-Backbone interact. energy: -1.433 local terms energy: -259.080939 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -77.745 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -796.314901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.314901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.949521 (E_RNA) where: Base-Base interactions energy: -532.886 where: short stacking energy: -243.721 Base-Backbone interact. energy: 0.294 local terms energy: -266.357138 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -75.993 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -787.317885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.317885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.461878 (E_RNA) where: Base-Base interactions energy: -543.950 where: short stacking energy: -226.168 Base-Backbone interact. energy: -0.291 local terms energy: -246.220504 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -73.842 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -769.234348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.234348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.109926 (E_RNA) where: Base-Base interactions energy: -514.271 where: short stacking energy: -219.015 Base-Backbone interact. energy: -0.455 local terms energy: -256.383875 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -69.441 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -668.409451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.409451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.862548 (E_RNA) where: Base-Base interactions energy: -457.872 where: short stacking energy: -189.576 Base-Backbone interact. energy: -1.428 local terms energy: -209.563275 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -649.861061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.861061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.320305 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -188.334 Base-Backbone interact. energy: -0.419 local terms energy: -225.036558 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -60.602 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -638.093988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.093988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.415123 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -185.362 Base-Backbone interact. energy: -0.319 local terms energy: -210.439584 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -632.535647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.535647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.200289 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -180.472 Base-Backbone interact. energy: 0.540 local terms energy: -209.976852 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -610.942882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.942882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.812710 (E_RNA) where: Base-Base interactions energy: -407.140 where: short stacking energy: -174.960 Base-Backbone interact. energy: 0.414 local terms energy: -206.086396 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -591.065105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.065105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.366202 (E_RNA) where: Base-Base interactions energy: -400.175 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.833 local terms energy: -193.358292 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -818.508817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.508817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.139883 (E_RNA) where: Base-Base interactions energy: -562.347 where: short stacking energy: -240.503 Base-Backbone interact. energy: -0.400 local terms energy: -259.392428 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -72.149 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -810.763095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.763095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.165741 (E_RNA) where: Base-Base interactions energy: -551.547 where: short stacking energy: -236.284 Base-Backbone interact. energy: -0.563 local terms energy: -260.056691 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -76.412 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -779.847742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.847742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.008064 (E_RNA) where: Base-Base interactions energy: -528.064 where: short stacking energy: -231.865 Base-Backbone interact. energy: -1.618 local terms energy: -252.326557 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -70.454 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -770.616655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.616655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.243492 (E_RNA) where: Base-Base interactions energy: -533.854 where: short stacking energy: -211.513 Base-Backbone interact. energy: -0.763 local terms energy: -238.626300 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -73.641 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -669.441195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.441195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.264515 (E_RNA) where: Base-Base interactions energy: -446.229 where: short stacking energy: -201.863 Base-Backbone interact. energy: -0.799 local terms energy: -225.235992 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -655.714629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.714629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.564644 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -197.123 Base-Backbone interact. energy: -0.509 local terms energy: -228.476221 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -54.605 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -651.219829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.219829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.854766 (E_RNA) where: Base-Base interactions energy: -434.838 where: short stacking energy: -189.413 Base-Backbone interact. energy: -0.306 local terms energy: -216.711305 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -60.739 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -643.980593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.980593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.308330 (E_RNA) where: Base-Base interactions energy: -445.808 where: short stacking energy: -174.205 Base-Backbone interact. energy: -1.258 local terms energy: -198.242009 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -593.928467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.928467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.885671 (E_RNA) where: Base-Base interactions energy: -403.216 where: short stacking energy: -182.856 Base-Backbone interact. energy: -0.836 local terms energy: -193.834242 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -590.217520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.217520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.445397 (E_RNA) where: Base-Base interactions energy: -383.079 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.655 local terms energy: -208.711317 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -53.769 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -826.470300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.470300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.534217 (E_RNA) where: Base-Base interactions energy: -576.983 where: short stacking energy: -245.826 Base-Backbone interact. energy: -0.755 local terms energy: -251.796126 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -76.413 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -812.752964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.752964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.517389 (E_RNA) where: Base-Base interactions energy: -555.137 where: short stacking energy: -237.582 Base-Backbone interact. energy: 0.563 local terms energy: -260.943812 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -75.183 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -787.990477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.990477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.899869 (E_RNA) where: Base-Base interactions energy: -538.422 where: short stacking energy: -239.800 Base-Backbone interact. energy: -1.702 local terms energy: -248.776412 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -78.433 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -770.199891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.199891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.306402 (E_RNA) where: Base-Base interactions energy: -544.620 where: short stacking energy: -221.046 Base-Backbone interact. energy: -1.418 local terms energy: -226.267808 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -64.180 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -687.829211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.829211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.713252 (E_RNA) where: Base-Base interactions energy: -465.429 where: short stacking energy: -209.927 Base-Backbone interact. energy: -0.539 local terms energy: -222.744781 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -60.244 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -654.650098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.650098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.835389 (E_RNA) where: Base-Base interactions energy: -439.065 where: short stacking energy: -197.369 Base-Backbone interact. energy: -0.229 local terms energy: -217.541195 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -57.966 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -646.314599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.314599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.595405 (E_RNA) where: Base-Base interactions energy: -443.117 where: short stacking energy: -183.864 Base-Backbone interact. energy: 0.548 local terms energy: -206.026787 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -57.573 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -610.897309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.897309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.330164 (E_RNA) where: Base-Base interactions energy: -415.229 where: short stacking energy: -170.482 Base-Backbone interact. energy: -2.616 local terms energy: -200.486106 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -609.570411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.570411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.216857 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -190.677 Base-Backbone interact. energy: 0.037 local terms energy: -195.720719 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -57.001 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -594.011647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.011647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.030989 (E_RNA) where: Base-Base interactions energy: -384.091 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.103 local terms energy: -211.836828 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -56.662 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -823.543201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.543201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.101334 (E_RNA) where: Base-Base interactions energy: -565.889 where: short stacking energy: -242.267 Base-Backbone interact. energy: -0.329 local terms energy: -259.883439 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -76.624 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -806.266530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.266530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.644809 (E_RNA) where: Base-Base interactions energy: -564.970 where: short stacking energy: -241.794 Base-Backbone interact. energy: -0.695 local terms energy: -241.980360 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -75.239 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -788.989507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.989507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.780212 (E_RNA) where: Base-Base interactions energy: -546.440 where: short stacking energy: -220.052 Base-Backbone interact. energy: -0.715 local terms energy: -242.625346 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -68.887 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -759.522695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.522695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.363776 (E_RNA) where: Base-Base interactions energy: -528.805 where: short stacking energy: -207.522 Base-Backbone interact. energy: -0.534 local terms energy: -233.024700 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -65.801 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -664.977226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.977226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.679374 (E_RNA) where: Base-Base interactions energy: -436.362 where: short stacking energy: -185.632 Base-Backbone interact. energy: 0.353 local terms energy: -231.670819 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -54.616 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -662.004074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.004074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.295613 (E_RNA) where: Base-Base interactions energy: -427.604 where: short stacking energy: -185.022 Base-Backbone interact. energy: -0.662 local terms energy: -234.029964 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -58.877 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -649.378621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.378621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.976010 (E_RNA) where: Base-Base interactions energy: -421.826 where: short stacking energy: -171.933 Base-Backbone interact. energy: -1.524 local terms energy: -226.625798 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -630.267490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.267490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.259265 (E_RNA) where: Base-Base interactions energy: -425.274 where: short stacking energy: -187.562 Base-Backbone interact. energy: -0.361 local terms energy: -206.623790 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -606.736914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.736914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.040595 (E_RNA) where: Base-Base interactions energy: -418.220 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.733 local terms energy: -191.088312 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -601.188087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.188087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.774725 (E_RNA) where: Base-Base interactions energy: -396.148 where: short stacking energy: -176.055 Base-Backbone interact. energy: 0.570 local terms energy: -207.196415 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -825.652750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.652750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.159281 (E_RNA) where: Base-Base interactions energy: -574.395 where: short stacking energy: -246.302 Base-Backbone interact. energy: 0.462 local terms energy: -254.226337 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -73.855 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -809.656346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.656346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.951718 (E_RNA) where: Base-Base interactions energy: -557.860 where: short stacking energy: -231.682 Base-Backbone interact. energy: -0.154 local terms energy: -252.938388 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -77.591 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -787.732400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.732400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.423518 (E_RNA) where: Base-Base interactions energy: -547.639 where: short stacking energy: -225.228 Base-Backbone interact. energy: -0.722 local terms energy: -240.062033 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -71.121 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -745.835518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.835518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.989295 (E_RNA) where: Base-Base interactions energy: -512.346 where: short stacking energy: -224.269 Base-Backbone interact. energy: -0.769 local terms energy: -234.874115 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -70.882 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -672.307141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.307141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.979914 (E_RNA) where: Base-Base interactions energy: -450.133 where: short stacking energy: -201.240 Base-Backbone interact. energy: -0.404 local terms energy: -223.442910 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -57.541 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -661.057936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.057936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.338760 (E_RNA) where: Base-Base interactions energy: -438.208 where: short stacking energy: -192.731 Base-Backbone interact. energy: -0.274 local terms energy: -225.856700 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -61.097 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -642.834678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.834678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.255317 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -192.079 Base-Backbone interact. energy: -0.380 local terms energy: -214.811188 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -64.633 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -625.756265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.756265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.263766 (E_RNA) where: Base-Base interactions energy: -446.722 where: short stacking energy: -191.278 Base-Backbone interact. energy: 1.442 local terms energy: -182.983558 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -619.206878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.206878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.107282 (E_RNA) where: Base-Base interactions energy: -413.820 where: short stacking energy: -170.841 Base-Backbone interact. energy: -1.048 local terms energy: -206.239234 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -34.199 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -55.548 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -597.307197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.307197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.163876 (E_RNA) where: Base-Base interactions energy: -396.931 where: short stacking energy: -167.960 Base-Backbone interact. energy: 1.594 local terms energy: -205.827227 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -822.796703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.796703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.448862 (E_RNA) where: Base-Base interactions energy: -565.798 where: short stacking energy: -250.264 Base-Backbone interact. energy: 0.420 local terms energy: -260.070851 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -76.672 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -801.818203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.818203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.064392 (E_RNA) where: Base-Base interactions energy: -549.371 where: short stacking energy: -225.626 Base-Backbone interact. energy: 0.647 local terms energy: -255.340502 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -75.419 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -786.964458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.964458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.759227 (E_RNA) where: Base-Base interactions energy: -542.994 where: short stacking energy: -231.576 Base-Backbone interact. energy: -0.593 local terms energy: -245.172678 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -67.704 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -754.215940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.215940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.458233 (E_RNA) where: Base-Base interactions energy: -532.817 where: short stacking energy: -216.485 Base-Backbone interact. energy: -0.646 local terms energy: -222.995045 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -69.394 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -670.989607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.989607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.991388 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -197.392 Base-Backbone interact. energy: -0.714 local terms energy: -234.194275 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -60.482 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -647.269564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.269564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.015889 (E_RNA) where: Base-Base interactions energy: -440.085 where: short stacking energy: -185.598 Base-Backbone interact. energy: -2.497 local terms energy: -206.434133 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -653.863630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.863630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.065191 (E_RNA) where: Base-Base interactions energy: -454.150 where: short stacking energy: -200.287 Base-Backbone interact. energy: -0.357 local terms energy: -202.558649 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -59.000 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -619.792912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.792912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.189837 (E_RNA) where: Base-Base interactions energy: -413.393 where: short stacking energy: -187.000 Base-Backbone interact. energy: -0.733 local terms energy: -207.063280 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -61.453 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -607.727284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.727284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.015128 (E_RNA) where: Base-Base interactions energy: -403.920 where: short stacking energy: -178.011 Base-Backbone interact. energy: -0.473 local terms energy: -207.622456 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -57.565 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -578.257580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.257580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.172141 (E_RNA) where: Base-Base interactions energy: -384.446 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.477 local terms energy: -197.249564 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -813.676386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.676386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.787939 (E_RNA) where: Base-Base interactions energy: -563.999 where: short stacking energy: -232.045 Base-Backbone interact. energy: 0.980 local terms energy: -252.769440 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -72.658 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -815.470313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.470313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.268718 (E_RNA) where: Base-Base interactions energy: -560.841 where: short stacking energy: -237.582 Base-Backbone interact. energy: -1.055 local terms energy: -256.372655 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -74.604 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -781.800890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.800890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.087954 (E_RNA) where: Base-Base interactions energy: -538.788 where: short stacking energy: -241.243 Base-Backbone interact. energy: 1.421 local terms energy: -246.721668 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -70.941 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -762.420230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.420230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.483043 (E_RNA) where: Base-Base interactions energy: -535.149 where: short stacking energy: -228.375 Base-Backbone interact. energy: -0.493 local terms energy: -227.841362 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -73.939 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -683.294499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.294499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.017597 (E_RNA) where: Base-Base interactions energy: -451.026 where: short stacking energy: -198.215 Base-Backbone interact. energy: -0.476 local terms energy: -235.515416 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -61.661 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -670.388788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.388788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.586382 (E_RNA) where: Base-Base interactions energy: -445.221 where: short stacking energy: -202.217 Base-Backbone interact. energy: -0.470 local terms energy: -226.895885 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -53.132 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -643.434964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.434964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.173786 (E_RNA) where: Base-Base interactions energy: -433.866 where: short stacking energy: -186.182 Base-Backbone interact. energy: -1.008 local terms energy: -209.300450 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -607.915711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.915711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.373965 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -175.368 Base-Backbone interact. energy: 1.423 local terms energy: -207.163174 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -604.436686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.436686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.533873 (E_RNA) where: Base-Base interactions energy: -396.301 where: short stacking energy: -160.306 Base-Backbone interact. energy: 0.045 local terms energy: -209.277373 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -592.897105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.897105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.680884 (E_RNA) where: Base-Base interactions energy: -403.090 where: short stacking energy: -173.461 Base-Backbone interact. energy: -0.822 local terms energy: -196.769119 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 7.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -816.038352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.038352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.703962 (E_RNA) where: Base-Base interactions energy: -549.048 where: short stacking energy: -227.352 Base-Backbone interact. energy: -0.953 local terms energy: -267.702808 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -44.373 tors. eta vs tors. theta energy: -74.302 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -798.408302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.408302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.928044 (E_RNA) where: Base-Base interactions energy: -543.476 where: short stacking energy: -235.199 Base-Backbone interact. energy: -0.362 local terms energy: -256.089761 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -72.426 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -783.776468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.776468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.505419 (E_RNA) where: Base-Base interactions energy: -535.720 where: short stacking energy: -215.633 Base-Backbone interact. energy: -0.030 local terms energy: -251.755058 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -74.748 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -766.698208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.698208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.573962 (E_RNA) where: Base-Base interactions energy: -510.590 where: short stacking energy: -215.391 Base-Backbone interact. energy: 0.592 local terms energy: -258.576378 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -43.258 tors. eta vs tors. theta energy: -73.582 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -686.037176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.037176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.300495 (E_RNA) where: Base-Base interactions energy: -475.704 where: short stacking energy: -201.867 Base-Backbone interact. energy: -0.123 local terms energy: -212.473441 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -671.396707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.396707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.809070 (E_RNA) where: Base-Base interactions energy: -444.727 where: short stacking energy: -196.321 Base-Backbone interact. energy: -0.368 local terms energy: -227.713353 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -61.925 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -651.177824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.177824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.845970 (E_RNA) where: Base-Base interactions energy: -446.199 where: short stacking energy: -199.811 Base-Backbone interact. energy: -0.657 local terms energy: -204.990094 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -60.604 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -603.417548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.417548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.567905 (E_RNA) where: Base-Base interactions energy: -405.315 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.507 local terms energy: -199.746262 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -54.401 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -592.522438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.522438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.535352 (E_RNA) where: Base-Base interactions energy: -409.450 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.904 local terms energy: -187.181543 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -576.873181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.873181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.624326 (E_RNA) where: Base-Base interactions energy: -396.840 where: short stacking energy: -163.787 Base-Backbone interact. energy: 1.018 local terms energy: -182.801839 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -817.995696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.995696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.712078 (E_RNA) where: Base-Base interactions energy: -570.635 where: short stacking energy: -241.383 Base-Backbone interact. energy: -0.724 local terms energy: -248.353477 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -72.395 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -795.470926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.470926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.582764 (E_RNA) where: Base-Base interactions energy: -530.884 where: short stacking energy: -214.905 Base-Backbone interact. energy: -1.558 local terms energy: -264.141121 where: bonds (distance) C4'-P energy: -57.340 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -69.903 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -781.174944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.174944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.961557 (E_RNA) where: Base-Base interactions energy: -536.010 where: short stacking energy: -210.497 Base-Backbone interact. energy: -0.068 local terms energy: -246.883629 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -71.574 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -771.724780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.724780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.133743 (E_RNA) where: Base-Base interactions energy: -521.377 where: short stacking energy: -227.867 Base-Backbone interact. energy: -0.870 local terms energy: -250.886074 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -75.659 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -681.543805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.543805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.230308 (E_RNA) where: Base-Base interactions energy: -450.761 where: short stacking energy: -192.007 Base-Backbone interact. energy: 1.071 local terms energy: -233.540122 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -58.831 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -664.321829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.321829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.354090 (E_RNA) where: Base-Base interactions energy: -431.448 where: short stacking energy: -197.911 Base-Backbone interact. energy: -1.280 local terms energy: -233.625714 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -58.246 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -629.995927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.995927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.878680 (E_RNA) where: Base-Base interactions energy: -419.944 where: short stacking energy: -183.827 Base-Backbone interact. energy: -0.477 local terms energy: -212.457940 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -55.836 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -606.972638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.972638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.823383 (E_RNA) where: Base-Base interactions energy: -412.941 where: short stacking energy: -176.430 Base-Backbone interact. energy: -0.859 local terms energy: -195.023697 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -601.157272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.157272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.360257 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -163.166 Base-Backbone interact. energy: 1.223 local terms energy: -199.555466 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -581.475004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.475004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.008052 (E_RNA) where: Base-Base interactions energy: -402.836 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.471 local terms energy: -178.700676 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -813.275076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.275076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.744327 (E_RNA) where: Base-Base interactions energy: -557.585 where: short stacking energy: -226.629 Base-Backbone interact. energy: -1.080 local terms energy: -256.079171 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -56.516 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -70.757 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -799.250212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.250212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.823506 (E_RNA) where: Base-Base interactions energy: -543.158 where: short stacking energy: -235.465 Base-Backbone interact. energy: -0.994 local terms energy: -256.671259 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -74.991 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -791.802823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.802823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.276626 (E_RNA) where: Base-Base interactions energy: -554.721 where: short stacking energy: -226.454 Base-Backbone interact. energy: -0.661 local terms energy: -237.895039 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -69.290 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -776.330747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.330747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.675794 (E_RNA) where: Base-Base interactions energy: -530.072 where: short stacking energy: -221.715 Base-Backbone interact. energy: -1.358 local terms energy: -246.246245 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -75.902 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -725.980396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.980396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.061940 (E_RNA) where: Base-Base interactions energy: -501.529 where: short stacking energy: -209.700 Base-Backbone interact. energy: 0.510 local terms energy: -229.042370 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -65.220 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -664.711596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.711596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.414528 (E_RNA) where: Base-Base interactions energy: -445.020 where: short stacking energy: -207.190 Base-Backbone interact. energy: -0.947 local terms energy: -220.447844 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -64.290 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -631.704331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.704331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.077761 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -184.021 Base-Backbone interact. energy: 0.538 local terms energy: -209.993089 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -53.766 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -609.618451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.618451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.796474 (E_RNA) where: Base-Base interactions energy: -412.497 where: short stacking energy: -182.646 Base-Backbone interact. energy: -0.638 local terms energy: -199.661671 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -608.453910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.453910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.793622 (E_RNA) where: Base-Base interactions energy: -399.870 where: short stacking energy: -180.121 Base-Backbone interact. energy: -0.827 local terms energy: -210.097193 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -614.198258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.198258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.103796 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -180.178 Base-Backbone interact. energy: -0.541 local terms energy: -199.717857 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -57.468 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -818.976185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.976185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.992057 (E_RNA) where: Base-Base interactions energy: -560.034 where: short stacking energy: -245.514 Base-Backbone interact. energy: 0.002 local terms energy: -259.959175 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -75.670 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -813.445999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.445999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.723829 (E_RNA) where: Base-Base interactions energy: -561.824 where: short stacking energy: -247.161 Base-Backbone interact. energy: 0.003 local terms energy: -252.902161 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -76.582 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -793.457948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.457948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.260955 (E_RNA) where: Base-Base interactions energy: -557.827 where: short stacking energy: -231.395 Base-Backbone interact. energy: -0.085 local terms energy: -237.349115 where: bonds (distance) C4'-P energy: -50.531 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -68.731 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -775.173877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.173877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.179231 (E_RNA) where: Base-Base interactions energy: -531.540 where: short stacking energy: -222.015 Base-Backbone interact. energy: -0.689 local terms energy: -244.949923 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -53.061 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -71.006 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -666.504637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.504637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.614388 (E_RNA) where: Base-Base interactions energy: -451.054 where: short stacking energy: -205.010 Base-Backbone interact. energy: 1.574 local terms energy: -219.134810 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -64.035 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -649.052547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.052547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.899550 (E_RNA) where: Base-Base interactions energy: -426.256 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.364 local terms energy: -224.279182 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -614.370401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.370401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.274336 (E_RNA) where: Base-Base interactions energy: -419.183 where: short stacking energy: -167.731 Base-Backbone interact. energy: -1.795 local terms energy: -195.296453 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -624.400710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.400710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.287005 (E_RNA) where: Base-Base interactions energy: -420.307 where: short stacking energy: -191.497 Base-Backbone interact. energy: -0.486 local terms energy: -205.494054 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -59.069 Dist. restrs. and SS energy: 1.886 (S_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: 363 Temperature: 1.300000 Total energy: -612.923654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.923654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.047188 (E_RNA) where: Base-Base interactions energy: -418.068 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.888 local terms energy: -197.091470 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -53.759 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -584.648881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.648881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.370704 (E_RNA) where: Base-Base interactions energy: -398.312 where: short stacking energy: -173.280 Base-Backbone interact. energy: -0.160 local terms energy: -188.898511 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -829.360868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.360868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.628653 (E_RNA) where: Base-Base interactions energy: -565.123 where: short stacking energy: -241.252 Base-Backbone interact. energy: -0.233 local terms energy: -266.272783 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -76.047 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -824.735294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.735294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.669945 (E_RNA) where: Base-Base interactions energy: -554.898 where: short stacking energy: -249.951 Base-Backbone interact. energy: -0.626 local terms energy: -270.146114 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -79.175 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -774.479231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.479231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.399838 (E_RNA) where: Base-Base interactions energy: -537.982 where: short stacking energy: -225.040 Base-Backbone interact. energy: -0.966 local terms energy: -238.452209 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -67.294 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -784.891810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.891810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.164610 (E_RNA) where: Base-Base interactions energy: -534.203 where: short stacking energy: -226.265 Base-Backbone interact. energy: -0.757 local terms energy: -251.205371 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -76.896 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -658.792486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.792486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.718748 (E_RNA) where: Base-Base interactions energy: -439.336 where: short stacking energy: -178.880 Base-Backbone interact. energy: -0.636 local terms energy: -219.747337 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -655.562593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.562593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.327337 (E_RNA) where: Base-Base interactions energy: -439.832 where: short stacking energy: -190.689 Base-Backbone interact. energy: 0.806 local terms energy: -218.300927 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -651.778692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.778692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.433481 (E_RNA) where: Base-Base interactions energy: -418.340 where: short stacking energy: -179.532 Base-Backbone interact. energy: 0.005 local terms energy: -235.098242 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -62.013 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -619.881614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.881614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.663896 (E_RNA) where: Base-Base interactions energy: -417.284 where: short stacking energy: -182.548 Base-Backbone interact. energy: -1.535 local terms energy: -202.844481 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -55.777 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -626.036417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.036417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.718235 (E_RNA) where: Base-Base interactions energy: -408.078 where: short stacking energy: -176.650 Base-Backbone interact. energy: -1.223 local terms energy: -218.417410 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -62.833 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -583.305190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.305190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.478018 (E_RNA) where: Base-Base interactions energy: -394.001 where: short stacking energy: -179.621 Base-Backbone interact. energy: 0.616 local terms energy: -196.092324 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -62.186 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -819.335095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.335095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.603017 (E_RNA) where: Base-Base interactions energy: -564.115 where: short stacking energy: -231.436 Base-Backbone interact. energy: -0.051 local terms energy: -256.437426 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -72.473 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -825.823145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.823145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.507063 (E_RNA) where: Base-Base interactions energy: -574.288 where: short stacking energy: -237.028 Base-Backbone interact. energy: -0.122 local terms energy: -252.097575 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -78.447 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -793.458144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.458144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.944380 (E_RNA) where: Base-Base interactions energy: -555.716 where: short stacking energy: -231.363 Base-Backbone interact. energy: -0.624 local terms energy: -239.604080 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -76.995 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -785.093197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.093197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.944221 (E_RNA) where: Base-Base interactions energy: -541.646 where: short stacking energy: -206.730 Base-Backbone interact. energy: -0.808 local terms energy: -243.490103 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -69.344 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -651.245842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.245842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.066158 (E_RNA) where: Base-Base interactions energy: -445.742 where: short stacking energy: -199.378 Base-Backbone interact. energy: -1.400 local terms energy: -204.923671 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -55.809 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -682.161294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.161294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.538743 (E_RNA) where: Base-Base interactions energy: -452.934 where: short stacking energy: -192.722 Base-Backbone interact. energy: -2.150 local terms energy: -227.455277 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -56.199 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -625.720455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.720455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.858131 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -180.435 Base-Backbone interact. energy: -1.098 local terms energy: -219.537523 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -609.870842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.870842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.099455 (E_RNA) where: Base-Base interactions energy: -411.439 where: short stacking energy: -177.548 Base-Backbone interact. energy: -0.395 local terms energy: -199.265431 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -57.485 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -618.203131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.203131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.472495 (E_RNA) where: Base-Base interactions energy: -419.272 where: short stacking energy: -189.192 Base-Backbone interact. energy: -0.201 local terms energy: -201.000110 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -564.021337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.021337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.840652 (E_RNA) where: Base-Base interactions energy: -395.206 where: short stacking energy: -170.423 Base-Backbone interact. energy: -1.179 local terms energy: -174.455916 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -827.613906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.613906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.363036 (E_RNA) where: Base-Base interactions energy: -578.338 where: short stacking energy: -245.139 Base-Backbone interact. energy: -0.173 local terms energy: -250.852204 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -74.443 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -800.160253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.160253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.830782 (E_RNA) where: Base-Base interactions energy: -562.799 where: short stacking energy: -227.633 Base-Backbone interact. energy: -1.232 local terms energy: -237.800222 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -68.440 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -799.328713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.328713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.391225 (E_RNA) where: Base-Base interactions energy: -540.638 where: short stacking energy: -223.546 Base-Backbone interact. energy: -1.275 local terms energy: -260.477668 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -55.523 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -75.861 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -761.390818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.390818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.559969 (E_RNA) where: Base-Base interactions energy: -528.256 where: short stacking energy: -207.926 Base-Backbone interact. energy: -0.958 local terms energy: -233.345510 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -64.474 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -682.654192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.654192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.434459 (E_RNA) where: Base-Base interactions energy: -470.814 where: short stacking energy: -200.824 Base-Backbone interact. energy: 0.595 local terms energy: -214.214655 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -60.015 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -661.637649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.637649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.987380 (E_RNA) where: Base-Base interactions energy: -455.656 where: short stacking energy: -201.243 Base-Backbone interact. energy: -0.877 local terms energy: -206.454450 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -628.781683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.781683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.805510 (E_RNA) where: Base-Base interactions energy: -412.809 where: short stacking energy: -179.957 Base-Backbone interact. energy: -0.336 local terms energy: -217.660619 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -622.564206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.564206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.939871 (E_RNA) where: Base-Base interactions energy: -417.297 where: short stacking energy: -177.381 Base-Backbone interact. energy: -1.226 local terms energy: -206.416996 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -594.330108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.330108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.605420 (E_RNA) where: Base-Base interactions energy: -397.276 where: short stacking energy: -158.914 Base-Backbone interact. energy: 0.859 local terms energy: -200.188137 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -586.104869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.104869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.755674 (E_RNA) where: Base-Base interactions energy: -389.452 where: short stacking energy: -157.031 Base-Backbone interact. energy: -1.238 local terms energy: -197.066337 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -821.176554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.176554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.457961 (E_RNA) where: Base-Base interactions energy: -557.339 where: short stacking energy: -250.363 Base-Backbone interact. energy: -2.093 local terms energy: -262.026057 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -81.570 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -801.900851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.900851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.275344 (E_RNA) where: Base-Base interactions energy: -548.673 where: short stacking energy: -231.301 Base-Backbone interact. energy: 0.822 local terms energy: -256.424088 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -74.654 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -791.516897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.516897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.166001 (E_RNA) where: Base-Base interactions energy: -558.598 where: short stacking energy: -226.899 Base-Backbone interact. energy: -0.406 local terms energy: -234.161737 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -63.010 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -763.597118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.597118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.469091 (E_RNA) where: Base-Base interactions energy: -521.262 where: short stacking energy: -225.074 Base-Backbone interact. energy: 2.282 local terms energy: -245.488821 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -68.093 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -697.164036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.164036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.267010 (E_RNA) where: Base-Base interactions energy: -458.053 where: short stacking energy: -207.846 Base-Backbone interact. energy: -1.730 local terms energy: -238.483519 where: bonds (distance) C4'-P energy: -46.834 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -59.167 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -656.336212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.336212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.395392 (E_RNA) where: Base-Base interactions energy: -426.599 where: short stacking energy: -185.996 Base-Backbone interact. energy: -0.642 local terms energy: -232.154159 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -63.054 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -643.931717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.931717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.380133 (E_RNA) where: Base-Base interactions energy: -416.598 where: short stacking energy: -195.237 Base-Backbone interact. energy: 0.055 local terms energy: -231.837155 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -61.385 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -648.320265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.320265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.658537 (E_RNA) where: Base-Base interactions energy: -444.110 where: short stacking energy: -178.135 Base-Backbone interact. energy: 2.141 local terms energy: -208.689569 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -593.732702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.732702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.843158 (E_RNA) where: Base-Base interactions energy: -388.556 where: short stacking energy: -151.790 Base-Backbone interact. energy: 0.534 local terms energy: -206.821512 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -569.203181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.203181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.904599 (E_RNA) where: Base-Base interactions energy: -394.798 where: short stacking energy: -167.000 Base-Backbone interact. energy: -2.298 local terms energy: -174.808615 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -807.542351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.542351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.365572 (E_RNA) where: Base-Base interactions energy: -561.796 where: short stacking energy: -235.985 Base-Backbone interact. energy: -0.867 local terms energy: -246.702910 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -74.854 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -805.772557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.772557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.458762 (E_RNA) where: Base-Base interactions energy: -560.052 where: short stacking energy: -231.691 Base-Backbone interact. energy: -0.177 local terms energy: -247.229718 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -76.126 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -780.022487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.022487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.256112 (E_RNA) where: Base-Base interactions energy: -528.867 where: short stacking energy: -219.971 Base-Backbone interact. energy: -0.021 local terms energy: -252.368494 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -72.106 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -763.432991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.432991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.624567 (E_RNA) where: Base-Base interactions energy: -523.381 where: short stacking energy: -221.779 Base-Backbone interact. energy: -0.462 local terms energy: -242.781074 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -67.751 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -679.642193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.642193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.557763 (E_RNA) where: Base-Base interactions energy: -445.616 where: short stacking energy: -201.297 Base-Backbone interact. energy: 0.266 local terms energy: -237.208430 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -66.185 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -673.845890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.845890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.953776 (E_RNA) where: Base-Base interactions energy: -440.226 where: short stacking energy: -202.086 Base-Backbone interact. energy: -0.439 local terms energy: -234.289052 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -645.873155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.873155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.445191 (E_RNA) where: Base-Base interactions energy: -440.687 where: short stacking energy: -187.819 Base-Backbone interact. energy: -1.866 local terms energy: -203.892214 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -56.173 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -623.596119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.596119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.555951 (E_RNA) where: Base-Base interactions energy: -420.264 where: short stacking energy: -176.013 Base-Backbone interact. energy: 1.550 local terms energy: -208.841371 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -55.378 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -566.887342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.887342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.195396 (E_RNA) where: Base-Base interactions energy: -383.559 where: short stacking energy: -156.546 Base-Backbone interact. energy: -1.884 local terms energy: -190.752132 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 9.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -573.818431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.818431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.424325 (E_RNA) where: Base-Base interactions energy: -393.785 where: short stacking energy: -166.005 Base-Backbone interact. energy: -1.649 local terms energy: -179.989710 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -813.475353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.475353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.707812 (E_RNA) where: Base-Base interactions energy: -557.379 where: short stacking energy: -241.205 Base-Backbone interact. energy: -0.485 local terms energy: -257.844671 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -56.782 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -77.283 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -806.225665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.225665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.554742 (E_RNA) where: Base-Base interactions energy: -548.285 where: short stacking energy: -234.139 Base-Backbone interact. energy: -0.829 local terms energy: -259.440399 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -73.232 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -780.774943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.774943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.967249 (E_RNA) where: Base-Base interactions energy: -523.586 where: short stacking energy: -213.035 Base-Backbone interact. energy: -2.973 local terms energy: -255.408423 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -69.727 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -763.556648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.556648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.161824 (E_RNA) where: Base-Base interactions energy: -532.188 where: short stacking energy: -216.102 Base-Backbone interact. energy: -1.224 local terms energy: -233.749467 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -67.148 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -689.997099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.997099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.999170 (E_RNA) where: Base-Base interactions energy: -457.269 where: short stacking energy: -196.755 Base-Backbone interact. energy: -0.863 local terms energy: -232.866932 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -61.254 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -691.526981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.526981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.975499 (E_RNA) where: Base-Base interactions energy: -476.638 where: short stacking energy: -212.984 Base-Backbone interact. energy: -0.606 local terms energy: -215.730818 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -70.613 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -649.916075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.916075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.512596 (E_RNA) where: Base-Base interactions energy: -441.973 where: short stacking energy: -198.298 Base-Backbone interact. energy: 0.722 local terms energy: -211.262228 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -61.149 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -627.936669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.936669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.211027 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -180.147 Base-Backbone interact. energy: -0.630 local terms energy: -206.241300 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -597.228672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.228672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.315130 (E_RNA) where: Base-Base interactions energy: -404.341 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.553 local terms energy: -193.420480 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -581.817699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.817699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.063031 (E_RNA) where: Base-Base interactions energy: -391.660 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.502 local terms energy: -191.900516 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -839.652735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.652735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.086422 (E_RNA) where: Base-Base interactions energy: -574.030 where: short stacking energy: -239.047 Base-Backbone interact. energy: -0.226 local terms energy: -266.830393 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -80.650 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -805.692983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.692983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.021821 (E_RNA) where: Base-Base interactions energy: -543.493 where: short stacking energy: -238.921 Base-Backbone interact. energy: -1.138 local terms energy: -262.390668 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -73.821 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -785.392965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.392965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.278086 (E_RNA) where: Base-Base interactions energy: -540.654 where: short stacking energy: -221.482 Base-Backbone interact. energy: -0.115 local terms energy: -247.508833 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -764.157640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.157640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.552083 (E_RNA) where: Base-Base interactions energy: -515.130 where: short stacking energy: -203.501 Base-Backbone interact. energy: -0.929 local terms energy: -250.493982 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -668.207597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.207597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.984152 (E_RNA) where: Base-Base interactions energy: -441.169 where: short stacking energy: -193.454 Base-Backbone interact. energy: -1.825 local terms energy: -228.990422 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -53.439 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -664.363454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.363454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.090375 (E_RNA) where: Base-Base interactions energy: -440.385 where: short stacking energy: -192.768 Base-Backbone interact. energy: -0.198 local terms energy: -224.507088 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -61.082 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -652.502457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.502457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.325718 (E_RNA) where: Base-Base interactions energy: -438.268 where: short stacking energy: -185.433 Base-Backbone interact. energy: 0.980 local terms energy: -217.037460 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -61.060 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -607.233666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.233666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.974910 (E_RNA) where: Base-Base interactions energy: -411.092 where: short stacking energy: -178.458 Base-Backbone interact. energy: -0.398 local terms energy: -197.485011 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -595.274573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.274573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.646845 (E_RNA) where: Base-Base interactions energy: -409.749 where: short stacking energy: -176.555 Base-Backbone interact. energy: -0.912 local terms energy: -185.985205 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -593.757601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.757601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.212152 (E_RNA) where: Base-Base interactions energy: -399.208 where: short stacking energy: -171.076 Base-Backbone interact. energy: 0.987 local terms energy: -197.991678 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -818.877310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.877310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.390278 (E_RNA) where: Base-Base interactions energy: -556.933 where: short stacking energy: -222.016 Base-Backbone interact. energy: -1.362 local terms energy: -262.095526 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -79.142 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -805.969338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.969338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.607258 (E_RNA) where: Base-Base interactions energy: -553.903 where: short stacking energy: -239.666 Base-Backbone interact. energy: -0.623 local terms energy: -253.080399 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -76.456 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -791.890523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.890523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.575979 (E_RNA) where: Base-Base interactions energy: -549.947 where: short stacking energy: -231.266 Base-Backbone interact. energy: -1.047 local terms energy: -241.581374 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -70.446 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -768.685354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.685354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.271030 (E_RNA) where: Base-Base interactions energy: -520.636 where: short stacking energy: -215.926 Base-Backbone interact. energy: 0.753 local terms energy: -250.388826 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -69.856 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -677.911409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.911409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.440120 (E_RNA) where: Base-Base interactions energy: -446.768 where: short stacking energy: -196.328 Base-Backbone interact. energy: -0.189 local terms energy: -233.483347 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -66.266 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -660.120423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.120423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.421355 (E_RNA) where: Base-Base interactions energy: -443.040 where: short stacking energy: -193.258 Base-Backbone interact. energy: 4.641 local terms energy: -224.022691 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -63.908 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -660.799377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.799377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.291328 (E_RNA) where: Base-Base interactions energy: -438.447 where: short stacking energy: -184.988 Base-Backbone interact. energy: -0.191 local terms energy: -224.653448 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -64.990 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -612.200089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.200089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.509460 (E_RNA) where: Base-Base interactions energy: -404.437 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.642 local terms energy: -208.429551 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -585.639158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.639158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.476930 (E_RNA) where: Base-Base interactions energy: -406.058 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.255 local terms energy: -181.163613 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -582.906289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.906289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.024535 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -180.764 Base-Backbone interact. energy: -0.076 local terms energy: -174.589785 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -54.211 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -841.266940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.266940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.225028 (E_RNA) where: Base-Base interactions energy: -586.280 where: short stacking energy: -243.028 Base-Backbone interact. energy: -0.886 local terms energy: -257.058612 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -75.238 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -815.775226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.775226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.127481 (E_RNA) where: Base-Base interactions energy: -557.982 where: short stacking energy: -230.766 Base-Backbone interact. energy: -0.085 local terms energy: -260.060495 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -77.577 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -786.083739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.083739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.819835 (E_RNA) where: Base-Base interactions energy: -548.925 where: short stacking energy: -225.309 Base-Backbone interact. energy: -0.686 local terms energy: -237.208616 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -67.270 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -764.853590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.853590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.457911 (E_RNA) where: Base-Base interactions energy: -527.576 where: short stacking energy: -219.607 Base-Backbone interact. energy: -0.822 local terms energy: -237.060596 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -72.847 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -686.491763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.491763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.032894 (E_RNA) where: Base-Base interactions energy: -460.879 where: short stacking energy: -200.215 Base-Backbone interact. energy: -0.323 local terms energy: -226.830250 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -663.446997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.446997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.684339 (E_RNA) where: Base-Base interactions energy: -458.410 where: short stacking energy: -208.546 Base-Backbone interact. energy: -1.235 local terms energy: -206.040140 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -60.228 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -658.136487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.136487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.318102 (E_RNA) where: Base-Base interactions energy: -450.773 where: short stacking energy: -194.094 Base-Backbone interact. energy: -0.217 local terms energy: -208.328876 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -615.975989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.975989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.750589 (E_RNA) where: Base-Base interactions energy: -416.669 where: short stacking energy: -179.760 Base-Backbone interact. energy: -1.095 local terms energy: -200.986819 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -597.779255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.779255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.341659 (E_RNA) where: Base-Base interactions energy: -393.319 where: short stacking energy: -166.950 Base-Backbone interact. energy: 0.283 local terms energy: -207.305415 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -55.827 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -587.120213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.120213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.064005 (E_RNA) where: Base-Base interactions energy: -385.806 where: short stacking energy: -164.805 Base-Backbone interact. energy: 0.229 local terms energy: -202.486723 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -839.416436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.416436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.550211 (E_RNA) where: Base-Base interactions energy: -586.777 where: short stacking energy: -231.359 Base-Backbone interact. energy: -1.413 local terms energy: -252.359954 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -75.958 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -789.762577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.762577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.664569 (E_RNA) where: Base-Base interactions energy: -559.628 where: short stacking energy: -239.022 Base-Backbone interact. energy: -0.833 local terms energy: -231.203398 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -68.055 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -796.101622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.101622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.579359 (E_RNA) where: Base-Base interactions energy: -548.150 where: short stacking energy: -230.989 Base-Backbone interact. energy: -0.608 local terms energy: -247.821305 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -78.345 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -757.348780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.348780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.204850 (E_RNA) where: Base-Base interactions energy: -534.151 where: short stacking energy: -229.045 Base-Backbone interact. energy: -0.193 local terms energy: -224.861333 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -64.464 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -677.707204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.707204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.789045 (E_RNA) where: Base-Base interactions energy: -454.066 where: short stacking energy: -210.761 Base-Backbone interact. energy: -0.688 local terms energy: -226.035614 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -56.974 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -653.105254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.105254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.401542 (E_RNA) where: Base-Base interactions energy: -440.660 where: short stacking energy: -191.451 Base-Backbone interact. energy: -0.347 local terms energy: -215.395173 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -645.377700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.377700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.012872 (E_RNA) where: Base-Base interactions energy: -426.276 where: short stacking energy: -193.037 Base-Backbone interact. energy: -1.556 local terms energy: -220.181241 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -60.593 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -620.036254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.036254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.472087 (E_RNA) where: Base-Base interactions energy: -444.128 where: short stacking energy: -181.054 Base-Backbone interact. energy: 1.020 local terms energy: -177.363955 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -623.031150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.031150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.760461 (E_RNA) where: Base-Base interactions energy: -429.045 where: short stacking energy: -187.539 Base-Backbone interact. energy: 0.649 local terms energy: -195.364073 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -560.422433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.422433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.140719 (E_RNA) where: Base-Base interactions energy: -377.467 where: short stacking energy: -143.619 Base-Backbone interact. energy: 2.394 local terms energy: -187.067556 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -822.924431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.924431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.688563 (E_RNA) where: Base-Base interactions energy: -568.007 where: short stacking energy: -235.636 Base-Backbone interact. energy: -1.020 local terms energy: -254.661609 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -826.512800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.512800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.782374 (E_RNA) where: Base-Base interactions energy: -581.550 where: short stacking energy: -235.170 Base-Backbone interact. energy: -0.048 local terms energy: -246.184034 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -79.326 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -790.177227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.177227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.581477 (E_RNA) where: Base-Base interactions energy: -530.328 where: short stacking energy: -211.967 Base-Backbone interact. energy: 0.056 local terms energy: -261.308939 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -69.277 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -772.139494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.139494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.057307 (E_RNA) where: Base-Base interactions energy: -536.300 where: short stacking energy: -219.175 Base-Backbone interact. energy: -0.730 local terms energy: -237.027620 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -70.231 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -683.628057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.628057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.073543 (E_RNA) where: Base-Base interactions energy: -450.642 where: short stacking energy: -194.179 Base-Backbone interact. energy: -1.251 local terms energy: -233.179731 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -661.673431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.673431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.516880 (E_RNA) where: Base-Base interactions energy: -443.407 where: short stacking energy: -185.341 Base-Backbone interact. energy: -1.372 local terms energy: -219.738181 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -57.614 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -645.789433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.789433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.258544 (E_RNA) where: Base-Base interactions energy: -435.359 where: short stacking energy: -186.953 Base-Backbone interact. energy: -0.693 local terms energy: -212.206316 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -53.494 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -613.638867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.638867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.560511 (E_RNA) where: Base-Base interactions energy: -397.036 where: short stacking energy: -172.593 Base-Backbone interact. energy: -1.090 local terms energy: -217.434747 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -62.400 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -625.612488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.612488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.262772 (E_RNA) where: Base-Base interactions energy: -419.931 where: short stacking energy: -173.632 Base-Backbone interact. energy: 0.048 local terms energy: -208.380303 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -552.599561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.599561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.363250 (E_RNA) where: Base-Base interactions energy: -371.730 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.944 local terms energy: -181.689716 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -807.878691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.878691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.493731 (E_RNA) where: Base-Base interactions energy: -551.164 where: short stacking energy: -243.506 Base-Backbone interact. energy: -0.213 local terms energy: -258.117394 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -68.364 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -806.954499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.954499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.287483 (E_RNA) where: Base-Base interactions energy: -557.846 where: short stacking energy: -240.340 Base-Backbone interact. energy: -1.526 local terms energy: -249.914705 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -81.431 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -811.573607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.573607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.781340 (E_RNA) where: Base-Base interactions energy: -569.950 where: short stacking energy: -238.870 Base-Backbone interact. energy: -0.026 local terms energy: -243.805504 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -75.777 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -778.764886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.764886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.017668 (E_RNA) where: Base-Base interactions energy: -547.241 where: short stacking energy: -219.551 Base-Backbone interact. energy: -0.033 local terms energy: -232.743792 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -71.147 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -677.549468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.549468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.187179 (E_RNA) where: Base-Base interactions energy: -456.223 where: short stacking energy: -195.825 Base-Backbone interact. energy: 0.127 local terms energy: -225.091851 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -667.728346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.728346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.558530 (E_RNA) where: Base-Base interactions energy: -454.647 where: short stacking energy: -186.425 Base-Backbone interact. energy: -1.338 local terms energy: -213.573664 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -57.070 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -624.406421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.406421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.028413 (E_RNA) where: Base-Base interactions energy: -411.190 where: short stacking energy: -179.885 Base-Backbone interact. energy: -1.311 local terms energy: -213.526746 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -646.758392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.758392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.482012 (E_RNA) where: Base-Base interactions energy: -429.891 where: short stacking energy: -190.103 Base-Backbone interact. energy: 0.745 local terms energy: -220.335243 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -59.131 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -606.167631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.167631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.333700 (E_RNA) where: Base-Base interactions energy: -395.946 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.125 local terms energy: -212.262598 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -558.018365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.018365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.490971 (E_RNA) where: Base-Base interactions energy: -381.715 where: short stacking energy: -171.858 Base-Backbone interact. energy: 0.234 local terms energy: -188.010484 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 11.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -823.354720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.354720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.203497 (E_RNA) where: Base-Base interactions energy: -563.789 where: short stacking energy: -244.646 Base-Backbone interact. energy: -1.117 local terms energy: -259.296740 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -79.015 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -793.732296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.732296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.115885 (E_RNA) where: Base-Base interactions energy: -531.916 where: short stacking energy: -232.763 Base-Backbone interact. energy: -0.508 local terms energy: -263.692429 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -72.071 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -806.725050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.725050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.279695 (E_RNA) where: Base-Base interactions energy: -555.220 where: short stacking energy: -231.156 Base-Backbone interact. energy: 0.905 local terms energy: -256.964411 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -83.685 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -764.723818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.723818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.818102 (E_RNA) where: Base-Base interactions energy: -523.279 where: short stacking energy: -213.260 Base-Backbone interact. energy: -0.446 local terms energy: -243.093519 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -71.617 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -707.196520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.196520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.457413 (E_RNA) where: Base-Base interactions energy: -469.316 where: short stacking energy: -205.168 Base-Backbone interact. energy: -1.254 local terms energy: -240.887503 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -70.983 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. 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: -656.711539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.711539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.244956 (E_RNA) where: Base-Base interactions energy: -453.171 where: short stacking energy: -180.277 Base-Backbone interact. energy: -1.523 local terms energy: -203.550790 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -53.358 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -656.627838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.627838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.895683 (E_RNA) where: Base-Base interactions energy: -445.325 where: short stacking energy: -196.754 Base-Backbone interact. energy: -0.555 local terms energy: -212.015954 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -609.890271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.890271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.462232 (E_RNA) where: Base-Base interactions energy: -413.642 where: short stacking energy: -164.750 Base-Backbone interact. energy: 0.025 local terms energy: -197.844685 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -598.793280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.793280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.945143 (E_RNA) where: Base-Base interactions energy: -402.568 where: short stacking energy: -176.044 Base-Backbone interact. energy: -0.917 local terms energy: -199.460497 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -590.737943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.737943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.361099 (E_RNA) where: Base-Base interactions energy: -404.143 where: short stacking energy: -172.376 Base-Backbone interact. energy: 1.686 local terms energy: -189.904112 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -56.813 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -824.075660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.075660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.109923 (E_RNA) where: Base-Base interactions energy: -567.058 where: short stacking energy: -255.832 Base-Backbone interact. energy: 1.166 local terms energy: -260.218363 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -79.647 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -806.104316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.104316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.555220 (E_RNA) where: Base-Base interactions energy: -544.697 where: short stacking energy: -230.254 Base-Backbone interact. energy: -1.064 local terms energy: -261.793875 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -74.849 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -800.211526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.211526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.565330 (E_RNA) where: Base-Base interactions energy: -552.122 where: short stacking energy: -234.268 Base-Backbone interact. energy: -0.690 local terms energy: -250.753173 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -74.874 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -712.191937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.191937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.697105 (E_RNA) where: Base-Base interactions energy: -486.867 where: short stacking energy: -221.331 Base-Backbone interact. energy: -0.113 local terms energy: -228.717684 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -63.642 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. 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: -757.112308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.112308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.293769 (E_RNA) where: Base-Base interactions energy: -529.048 where: short stacking energy: -218.314 Base-Backbone interact. energy: -0.650 local terms energy: -228.595812 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -72.799 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -645.692444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.692444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.656895 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -178.627 Base-Backbone interact. energy: -2.017 local terms energy: -221.207763 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -627.776427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.776427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.430039 (E_RNA) where: Base-Base interactions energy: -436.152 where: short stacking energy: -180.140 Base-Backbone interact. energy: 0.482 local terms energy: -194.759126 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -608.193719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.193719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.453095 (E_RNA) where: Base-Base interactions energy: -417.099 where: short stacking energy: -182.855 Base-Backbone interact. energy: -0.348 local terms energy: -195.006352 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -53.474 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -629.240914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.240914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.155406 (E_RNA) where: Base-Base interactions energy: -409.397 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.784 local terms energy: -221.974231 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -612.717745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.717745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.162819 (E_RNA) where: Base-Base interactions energy: -393.306 where: short stacking energy: -166.970 Base-Backbone interact. energy: 0.115 local terms energy: -220.971646 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -820.003235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.003235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.155045 (E_RNA) where: Base-Base interactions energy: -558.854 where: short stacking energy: -244.201 Base-Backbone interact. energy: 0.690 local terms energy: -263.991281 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -74.065 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -790.920294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.920294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.033177 (E_RNA) where: Base-Base interactions energy: -547.182 where: short stacking energy: -228.532 Base-Backbone interact. energy: -1.764 local terms energy: -244.086246 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -68.521 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -819.463018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.463018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.414096 (E_RNA) where: Base-Base interactions energy: -583.267 where: short stacking energy: -235.406 Base-Backbone interact. energy: -1.223 local terms energy: -235.923981 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -74.623 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -744.190093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.190093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.810413 (E_RNA) where: Base-Base interactions energy: -514.055 where: short stacking energy: -226.735 Base-Backbone interact. energy: -1.013 local terms energy: -229.742012 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -68.343 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -711.242767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.242767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.331668 (E_RNA) where: Base-Base interactions energy: -471.456 where: short stacking energy: -203.327 Base-Backbone interact. energy: -1.545 local terms energy: -240.330778 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -65.306 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -650.986068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.986068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.119332 (E_RNA) where: Base-Base interactions energy: -445.908 where: short stacking energy: -196.284 Base-Backbone interact. energy: -0.985 local terms energy: -207.226057 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -55.588 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -638.926612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.926612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.420926 (E_RNA) where: Base-Base interactions energy: -431.316 where: short stacking energy: -189.400 Base-Backbone interact. energy: -0.397 local terms energy: -210.707594 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -58.253 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -641.143300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.143300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.263947 (E_RNA) where: Base-Base interactions energy: -429.123 where: short stacking energy: -196.378 Base-Backbone interact. energy: 0.419 local terms energy: -216.559284 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -60.884 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -632.808185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.808185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.744785 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -182.604 Base-Backbone interact. energy: -1.913 local terms energy: -205.402499 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -55.375 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -590.680708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.680708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.235138 (E_RNA) where: Base-Base interactions energy: -391.437 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.178 local terms energy: -200.620365 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -805.440595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.440595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.144889 (E_RNA) where: Base-Base interactions energy: -551.015 where: short stacking energy: -218.040 Base-Backbone interact. energy: -0.306 local terms energy: -256.824637 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -70.194 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -818.126176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.126176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.988733 (E_RNA) where: Base-Base interactions energy: -561.481 where: short stacking energy: -238.576 Base-Backbone interact. energy: 0.234 local terms energy: -257.742306 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -74.849 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -799.971705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.971705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.998139 (E_RNA) where: Base-Base interactions energy: -541.570 where: short stacking energy: -225.985 Base-Backbone interact. energy: 0.497 local terms energy: -259.924654 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -76.581 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -742.053126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.053126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.651316 (E_RNA) where: Base-Base interactions energy: -517.335 where: short stacking energy: -223.002 Base-Backbone interact. energy: -0.367 local terms energy: -226.948930 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -698.404476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.404476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.764471 (E_RNA) where: Base-Base interactions energy: -469.528 where: short stacking energy: -218.348 Base-Backbone interact. energy: -1.194 local terms energy: -230.042377 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -67.877 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -631.841389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.841389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.827397 (E_RNA) where: Base-Base interactions energy: -413.953 where: short stacking energy: -184.562 Base-Backbone interact. energy: -0.455 local terms energy: -219.419962 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -57.430 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -650.296933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.296933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.873440 (E_RNA) where: Base-Base interactions energy: -430.713 where: short stacking energy: -184.011 Base-Backbone interact. energy: 0.920 local terms energy: -223.080492 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -58.359 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -632.969859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.969859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.985644 (E_RNA) where: Base-Base interactions energy: -443.299 where: short stacking energy: -196.709 Base-Backbone interact. energy: -1.383 local terms energy: -192.303801 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -594.674765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.674765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093470 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.338 local terms energy: -195.723391 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -607.702147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.702147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.921551 (E_RNA) where: Base-Base interactions energy: -410.190 where: short stacking energy: -176.388 Base-Backbone interact. energy: -2.385 local terms energy: -196.347225 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -818.723892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.723892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.629113 (E_RNA) where: Base-Base interactions energy: -558.091 where: short stacking energy: -242.128 Base-Backbone interact. energy: -0.559 local terms energy: -261.979295 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -74.026 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -798.875291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.875291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.228731 (E_RNA) where: Base-Base interactions energy: -554.412 where: short stacking energy: -236.688 Base-Backbone interact. energy: -0.006 local terms energy: -244.810672 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -69.783 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -790.833916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.833916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.412115 (E_RNA) where: Base-Base interactions energy: -542.317 where: short stacking energy: -231.153 Base-Backbone interact. energy: -2.193 local terms energy: -247.902581 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -71.520 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -746.889235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.889235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.156963 (E_RNA) where: Base-Base interactions energy: -509.660 where: short stacking energy: -232.024 Base-Backbone interact. energy: -0.635 local terms energy: -237.861858 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -56.802 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -68.691 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -659.999457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.999457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.922518 (E_RNA) where: Base-Base interactions energy: -449.247 where: short stacking energy: -179.040 Base-Backbone interact. energy: -0.687 local terms energy: -212.988603 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -677.661156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.661156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.638500 (E_RNA) where: Base-Base interactions energy: -460.778 where: short stacking energy: -180.364 Base-Backbone interact. energy: -0.952 local terms energy: -216.908093 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -651.458161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.458161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.033249 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -190.458 Base-Backbone interact. energy: -0.783 local terms energy: -220.912362 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -613.004965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.004965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.869830 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -185.017 Base-Backbone interact. energy: 1.419 local terms energy: -194.661376 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -600.205189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.205189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.337193 (E_RNA) where: Base-Base interactions energy: -417.894 where: short stacking energy: -175.110 Base-Backbone interact. energy: 0.187 local terms energy: -186.630869 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -571.203425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.203425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.697826 (E_RNA) where: Base-Base interactions energy: -403.553 where: short stacking energy: -158.465 Base-Backbone interact. energy: -1.414 local terms energy: -168.730749 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -822.736188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.736188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.918129 (E_RNA) where: Base-Base interactions energy: -569.883 where: short stacking energy: -249.219 Base-Backbone interact. energy: -1.499 local terms energy: -252.535886 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -66.802 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -800.294603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.294603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.712594 (E_RNA) where: Base-Base interactions energy: -535.354 where: short stacking energy: -239.053 Base-Backbone interact. energy: -0.172 local terms energy: -266.186027 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -75.469 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -778.932856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.932856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.830889 (E_RNA) where: Base-Base interactions energy: -539.435 where: short stacking energy: -228.533 Base-Backbone interact. energy: -1.846 local terms energy: -238.549586 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -72.716 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -725.398661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.398661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.274416 (E_RNA) where: Base-Base interactions energy: -487.322 where: short stacking energy: -217.772 Base-Backbone interact. energy: -0.167 local terms energy: -238.785429 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -66.836 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -676.823323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.823323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.003253 (E_RNA) where: Base-Base interactions energy: -457.911 where: short stacking energy: -212.865 Base-Backbone interact. energy: -1.186 local terms energy: -220.905918 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -65.236 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -668.020188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.020188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.622694 (E_RNA) where: Base-Base interactions energy: -452.600 where: short stacking energy: -209.489 Base-Backbone interact. energy: -1.706 local terms energy: -214.316516 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -59.407 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -662.112866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.112866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.806756 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -176.802 Base-Backbone interact. energy: -1.388 local terms energy: -225.603386 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -621.898423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.898423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.894821 (E_RNA) where: Base-Base interactions energy: -432.414 where: short stacking energy: -182.804 Base-Backbone interact. energy: -0.905 local terms energy: -189.576182 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -604.160478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.160478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.548005 (E_RNA) where: Base-Base interactions energy: -401.455 where: short stacking energy: -165.390 Base-Backbone interact. energy: -1.454 local terms energy: -203.638987 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -568.391672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.391672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.834801 (E_RNA) where: Base-Base interactions energy: -390.852 where: short stacking energy: -156.097 Base-Backbone interact. energy: -1.876 local terms energy: -177.107094 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -830.794200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.794200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.554961 (E_RNA) where: Base-Base interactions energy: -550.305 where: short stacking energy: -249.693 Base-Backbone interact. energy: -0.887 local terms energy: -280.362512 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -42.088 tors. eta vs tors. theta energy: -83.254 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -794.281775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.281775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.660964 (E_RNA) where: Base-Base interactions energy: -550.243 where: short stacking energy: -233.405 Base-Backbone interact. energy: 0.065 local terms energy: -245.483740 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -75.499 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -786.394893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.394893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.381907 (E_RNA) where: Base-Base interactions energy: -546.264 where: short stacking energy: -230.150 Base-Backbone interact. energy: 0.406 local terms energy: -241.523858 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -76.021 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -706.331357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.331357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.958966 (E_RNA) where: Base-Base interactions energy: -465.030 where: short stacking energy: -213.525 Base-Backbone interact. energy: -1.066 local terms energy: -241.862744 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -69.769 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -669.499956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.499956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.608965 (E_RNA) where: Base-Base interactions energy: -454.572 where: short stacking energy: -198.275 Base-Backbone interact. energy: -0.704 local terms energy: -215.332950 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -60.498 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -659.812852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.812852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.271410 (E_RNA) where: Base-Base interactions energy: -439.082 where: short stacking energy: -193.054 Base-Backbone interact. energy: 0.820 local terms energy: -224.009180 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -45.424 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -61.253 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -649.488323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.488323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.970289 (E_RNA) where: Base-Base interactions energy: -424.576 where: short stacking energy: -197.026 Base-Backbone interact. energy: -0.191 local terms energy: -226.203119 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -67.030 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -640.788998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.788998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.492803 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -195.965 Base-Backbone interact. energy: 0.443 local terms energy: -218.511164 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -54.427 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -593.756006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.756006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.765701 (E_RNA) where: Base-Base interactions energy: -398.064 where: short stacking energy: -179.656 Base-Backbone interact. energy: -0.868 local terms energy: -200.833354 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -583.642536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.642536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.137104 (E_RNA) where: Base-Base interactions energy: -401.006 where: short stacking energy: -174.251 Base-Backbone interact. energy: -0.110 local terms energy: -185.020152 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -824.131494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.131494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.355449 (E_RNA) where: Base-Base interactions energy: -553.686 where: short stacking energy: -237.530 Base-Backbone interact. energy: -0.648 local terms energy: -271.022212 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -83.366 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -808.770586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.770586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.036571 (E_RNA) where: Base-Base interactions energy: -556.994 where: short stacking energy: -243.046 Base-Backbone interact. energy: -1.215 local terms energy: -251.827505 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -77.263 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -781.860879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.860879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.372583 (E_RNA) where: Base-Base interactions energy: -521.834 where: short stacking energy: -229.409 Base-Backbone interact. energy: -0.323 local terms energy: -262.215754 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -73.393 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -700.950835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.950835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.896656 (E_RNA) where: Base-Base interactions energy: -476.086 where: short stacking energy: -206.814 Base-Backbone interact. energy: -1.055 local terms energy: -226.755129 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -67.629 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -690.928014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.928014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.344156 (E_RNA) where: Base-Base interactions energy: -458.509 where: short stacking energy: -205.240 Base-Backbone interact. energy: -0.235 local terms energy: -233.599279 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -67.600 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -642.899842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.899842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.408629 (E_RNA) where: Base-Base interactions energy: -422.822 where: short stacking energy: -185.763 Base-Backbone interact. energy: -1.341 local terms energy: -220.245892 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -639.028154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.028154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.284034 (E_RNA) where: Base-Base interactions energy: -438.276 where: short stacking energy: -201.053 Base-Backbone interact. energy: -0.276 local terms energy: -203.732772 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -64.518 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -599.613710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.613710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.567520 (E_RNA) where: Base-Base interactions energy: -399.044 where: short stacking energy: -166.748 Base-Backbone interact. energy: -1.207 local terms energy: -201.316005 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -621.391313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.391313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.698425 (E_RNA) where: Base-Base interactions energy: -417.851 where: short stacking energy: -178.620 Base-Backbone interact. energy: 0.377 local terms energy: -207.223845 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -595.608116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.608116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.740006 (E_RNA) where: Base-Base interactions energy: -402.492 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.115 local terms energy: -197.133417 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -834.187966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.187966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.736576 (E_RNA) where: Base-Base interactions energy: -570.480 where: short stacking energy: -242.576 Base-Backbone interact. energy: 0.264 local terms energy: -265.520140 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -78.426 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -803.249780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.249780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.339941 (E_RNA) where: Base-Base interactions energy: -551.912 where: short stacking energy: -242.594 Base-Backbone interact. energy: -0.628 local terms energy: -252.799529 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -78.331 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -771.679226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.679226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.181707 (E_RNA) where: Base-Base interactions energy: -520.211 where: short stacking energy: -219.951 Base-Backbone interact. energy: -0.046 local terms energy: -252.924822 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -69.438 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -703.376930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.376930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.753877 (E_RNA) where: Base-Base interactions energy: -474.964 where: short stacking energy: -219.083 Base-Backbone interact. energy: 0.415 local terms energy: -230.205432 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -66.206 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -685.332540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.332540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.301125 (E_RNA) where: Base-Base interactions energy: -451.028 where: short stacking energy: -190.929 Base-Backbone interact. energy: -0.210 local terms energy: -235.063336 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -62.892 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -659.573717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.573717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.888513 (E_RNA) where: Base-Base interactions energy: -460.991 where: short stacking energy: -202.305 Base-Backbone interact. energy: -0.798 local terms energy: -199.099402 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -57.774 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -671.528065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.528065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.080601 (E_RNA) where: Base-Base interactions energy: -449.027 where: short stacking energy: -189.332 Base-Backbone interact. energy: -0.063 local terms energy: -222.990889 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -61.901 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -624.651827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.651827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.174495 (E_RNA) where: Base-Base interactions energy: -419.474 where: short stacking energy: -172.249 Base-Backbone interact. energy: -0.725 local terms energy: -206.975648 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -571.374847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.374847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.893535 (E_RNA) where: Base-Base interactions energy: -381.663 where: short stacking energy: -145.882 Base-Backbone interact. energy: -0.464 local terms energy: -191.766410 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -607.030587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.030587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.273510 (E_RNA) where: Base-Base interactions energy: -402.960 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.295 local terms energy: -205.018133 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -57.236 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -827.552600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.552600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.939891 (E_RNA) where: Base-Base interactions energy: -565.301 where: short stacking energy: -246.417 Base-Backbone interact. energy: -0.643 local terms energy: -262.996206 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -81.630 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -803.911786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.911786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.191987 (E_RNA) where: Base-Base interactions energy: -559.416 where: short stacking energy: -245.999 Base-Backbone interact. energy: -1.153 local terms energy: -243.623528 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -73.465 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -786.856721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.856721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.142949 (E_RNA) where: Base-Base interactions energy: -535.021 where: short stacking energy: -233.226 Base-Backbone interact. energy: -0.515 local terms energy: -252.607087 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -74.543 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -703.908667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.908667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.499986 (E_RNA) where: Base-Base interactions energy: -474.734 where: short stacking energy: -220.879 Base-Backbone interact. energy: -0.801 local terms energy: -228.965244 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -72.490 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -713.027442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.027442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.415908 (E_RNA) where: Base-Base interactions energy: -477.834 where: short stacking energy: -209.372 Base-Backbone interact. energy: -0.407 local terms energy: -237.174970 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -60.317 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -657.022249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.022249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.890126 (E_RNA) where: Base-Base interactions energy: -435.772 where: short stacking energy: -185.086 Base-Backbone interact. energy: -0.581 local terms energy: -221.537693 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -635.979961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.979961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.447021 (E_RNA) where: Base-Base interactions energy: -412.009 where: short stacking energy: -177.860 Base-Backbone interact. energy: -0.455 local terms energy: -225.982899 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -632.468376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.468376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.248917 (E_RNA) where: Base-Base interactions energy: -422.547 where: short stacking energy: -193.326 Base-Backbone interact. energy: -2.586 local terms energy: -210.116059 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -595.509538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.509538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.700084 (E_RNA) where: Base-Base interactions energy: -394.365 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.967 local terms energy: -203.367927 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -578.921142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.921142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.134711 (E_RNA) where: Base-Base interactions energy: -388.006 where: short stacking energy: -150.152 Base-Backbone interact. energy: -0.616 local terms energy: -191.512344 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -831.282268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.282268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.357171 (E_RNA) where: Base-Base interactions energy: -571.904 where: short stacking energy: -253.413 Base-Backbone interact. energy: -1.029 local terms energy: -259.424498 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -55.713 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -76.611 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -793.971511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.971511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.263049 (E_RNA) where: Base-Base interactions energy: -528.385 where: short stacking energy: -227.957 Base-Backbone interact. energy: -0.230 local terms energy: -267.648073 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -73.235 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -796.803392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.803392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.849921 (E_RNA) where: Base-Base interactions energy: -548.413 where: short stacking energy: -230.762 Base-Backbone interact. energy: -0.580 local terms energy: -248.856811 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -69.560 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -691.943859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.943859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.134568 (E_RNA) where: Base-Base interactions energy: -463.112 where: short stacking energy: -219.985 Base-Backbone interact. energy: -0.529 local terms energy: -231.494092 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -717.792535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.792535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.589231 (E_RNA) where: Base-Base interactions energy: -489.469 where: short stacking energy: -225.223 Base-Backbone interact. energy: -0.844 local terms energy: -229.275900 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -66.763 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -643.363106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.363106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.688769 (E_RNA) where: Base-Base interactions energy: -441.832 where: short stacking energy: -183.789 Base-Backbone interact. energy: -1.079 local terms energy: -202.777745 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -53.147 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -639.540615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.540615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.651798 (E_RNA) where: Base-Base interactions energy: -440.229 where: short stacking energy: -199.704 Base-Backbone interact. energy: -0.395 local terms energy: -201.027449 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -631.426321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.426321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.896304 (E_RNA) where: Base-Base interactions energy: -430.656 where: short stacking energy: -193.033 Base-Backbone interact. energy: -0.512 local terms energy: -201.728434 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -618.418570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.418570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.559431 (E_RNA) where: Base-Base interactions energy: -410.891 where: short stacking energy: -176.498 Base-Backbone interact. energy: -0.381 local terms energy: -209.287430 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -53.434 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -589.646677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.646677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.771336 (E_RNA) where: Base-Base interactions energy: -402.849 where: short stacking energy: -173.483 Base-Backbone interact. energy: -0.743 local terms energy: -188.178555 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -831.121279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.121279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.887627 (E_RNA) where: Base-Base interactions energy: -571.991 where: short stacking energy: -230.423 Base-Backbone interact. energy: -1.589 local terms energy: -258.306938 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -78.159 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -798.890500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.890500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.436342 (E_RNA) where: Base-Base interactions energy: -558.335 where: short stacking energy: -227.514 Base-Backbone interact. energy: -0.651 local terms energy: -241.450499 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -66.186 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -795.489939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.489939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.984054 (E_RNA) where: Base-Base interactions energy: -534.965 where: short stacking energy: -219.102 Base-Backbone interact. energy: -1.458 local terms energy: -261.560754 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -70.182 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -746.110391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.110391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.992381 (E_RNA) where: Base-Base interactions energy: -513.788 where: short stacking energy: -232.135 Base-Backbone interact. energy: -0.551 local terms energy: -233.653920 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -66.747 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -671.768901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.768901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.622528 (E_RNA) where: Base-Base interactions energy: -449.740 where: short stacking energy: -197.269 Base-Backbone interact. energy: -0.918 local terms energy: -221.964772 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -652.226209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.226209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.700620 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -194.559 Base-Backbone interact. energy: -1.980 local terms energy: -215.246840 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -58.895 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -630.641377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.641377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.703879 (E_RNA) where: Base-Base interactions energy: -428.177 where: short stacking energy: -172.690 Base-Backbone interact. energy: 0.464 local terms energy: -203.990556 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -625.373152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.373152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.000812 (E_RNA) where: Base-Base interactions energy: -428.100 where: short stacking energy: -194.812 Base-Backbone interact. energy: 1.257 local terms energy: -200.158635 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -602.939063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.939063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.109728 (E_RNA) where: Base-Base interactions energy: -410.882 where: short stacking energy: -172.061 Base-Backbone interact. energy: -1.152 local terms energy: -193.075675 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -573.378767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.378767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.679476 (E_RNA) where: Base-Base interactions energy: -386.504 where: short stacking energy: -159.243 Base-Backbone interact. energy: 0.274 local terms energy: -190.449017 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -830.659088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.659088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.024563 (E_RNA) where: Base-Base interactions energy: -570.280 where: short stacking energy: -242.486 Base-Backbone interact. energy: -0.810 local terms energy: -260.934385 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -59.044 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -76.706 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -805.363961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.363961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.753108 (E_RNA) where: Base-Base interactions energy: -559.458 where: short stacking energy: -233.732 Base-Backbone interact. energy: -0.594 local terms energy: -245.701311 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -68.481 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -776.719101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.719101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.817747 (E_RNA) where: Base-Base interactions energy: -535.444 where: short stacking energy: -223.619 Base-Backbone interact. energy: 0.811 local terms energy: -243.183906 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -72.972 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -754.156321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.156321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.313011 (E_RNA) where: Base-Base interactions energy: -510.781 where: short stacking energy: -217.605 Base-Backbone interact. energy: -0.023 local terms energy: -246.508387 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -69.432 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -680.580191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.580191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.381758 (E_RNA) where: Base-Base interactions energy: -444.583 where: short stacking energy: -203.154 Base-Backbone interact. energy: -0.237 local terms energy: -237.562016 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -68.004 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -654.342244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.342244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.658771 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.734 local terms energy: -227.176472 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -57.434 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -649.251216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.251216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.683154 (E_RNA) where: Base-Base interactions energy: -421.643 where: short stacking energy: -179.877 Base-Backbone interact. energy: -0.335 local terms energy: -229.704926 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -629.588794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.588794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.737181 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -173.641 Base-Backbone interact. energy: 0.358 local terms energy: -217.770378 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -56.964 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -602.840614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.840614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.155083 (E_RNA) where: Base-Base interactions energy: -399.910 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.981 local terms energy: -203.264296 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -54.273 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -588.867328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.867328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.304379 (E_RNA) where: Base-Base interactions energy: -385.299 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.589 local terms energy: -205.416615 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -843.241484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.241484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.273203 (E_RNA) where: Base-Base interactions energy: -578.500 where: short stacking energy: -251.396 Base-Backbone interact. energy: 0.371 local terms energy: -266.143678 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -81.899 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -793.504112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.504112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.597117 (E_RNA) where: Base-Base interactions energy: -546.539 where: short stacking energy: -222.946 Base-Backbone interact. energy: -0.466 local terms energy: -247.591927 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -72.715 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -788.249667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.249667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.446300 (E_RNA) where: Base-Base interactions energy: -543.587 where: short stacking energy: -228.795 Base-Backbone interact. energy: -0.564 local terms energy: -245.295482 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -59.469 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -65.760 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -752.003569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.003569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.815702 (E_RNA) where: Base-Base interactions energy: -501.396 where: short stacking energy: -203.549 Base-Backbone interact. energy: -0.287 local terms energy: -252.133378 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -66.708 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -674.694421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.694421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.256284 (E_RNA) where: Base-Base interactions energy: -451.027 where: short stacking energy: -188.337 Base-Backbone interact. energy: -0.856 local terms energy: -224.373590 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -56.793 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -668.120160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.120160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.173114 (E_RNA) where: Base-Base interactions energy: -446.522 where: short stacking energy: -188.302 Base-Backbone interact. energy: 1.786 local terms energy: -227.436829 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -61.193 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -637.109038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.109038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.921123 (E_RNA) where: Base-Base interactions energy: -422.365 where: short stacking energy: -188.942 Base-Backbone interact. energy: -0.471 local terms energy: -216.085817 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -59.513 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -611.850011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.850011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.289422 (E_RNA) where: Base-Base interactions energy: -412.152 where: short stacking energy: -178.460 Base-Backbone interact. energy: -0.875 local terms energy: -199.262272 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -602.952587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.952587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.514407 (E_RNA) where: Base-Base interactions energy: -397.800 where: short stacking energy: -163.758 Base-Backbone interact. energy: 1.633 local terms energy: -208.346901 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -593.815069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.815069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.445210 (E_RNA) where: Base-Base interactions energy: -382.506 where: short stacking energy: -168.644 Base-Backbone interact. energy: -0.340 local terms energy: -212.599782 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -837.959178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.959178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.019392 (E_RNA) where: Base-Base interactions energy: -567.942 where: short stacking energy: -239.222 Base-Backbone interact. energy: -0.257 local terms energy: -272.819925 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -40.819 tors. eta vs tors. theta energy: -81.487 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -800.148398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.148398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.544092 (E_RNA) where: Base-Base interactions energy: -542.023 where: short stacking energy: -237.397 Base-Backbone interact. energy: -0.796 local terms energy: -258.725185 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -56.200 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -74.872 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -769.658194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.658194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.465434 (E_RNA) where: Base-Base interactions energy: -534.825 where: short stacking energy: -231.766 Base-Backbone interact. energy: -0.364 local terms energy: -235.276174 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -68.985 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -774.480462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.480462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.310445 (E_RNA) where: Base-Base interactions energy: -534.549 where: short stacking energy: -209.857 Base-Backbone interact. energy: -1.187 local terms energy: -239.574239 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -73.773 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -700.195889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.195889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.777658 (E_RNA) where: Base-Base interactions energy: -465.119 where: short stacking energy: -200.105 Base-Backbone interact. energy: -0.880 local terms energy: -234.778816 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -59.630 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -653.129376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.129376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.234488 (E_RNA) where: Base-Base interactions energy: -432.982 where: short stacking energy: -179.491 Base-Backbone interact. energy: -0.189 local terms energy: -221.063320 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -57.035 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -636.579681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.579681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.225267 (E_RNA) where: Base-Base interactions energy: -432.753 where: short stacking energy: -197.850 Base-Backbone interact. energy: 0.043 local terms energy: -206.514628 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -54.440 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -615.594224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.594224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.605631 (E_RNA) where: Base-Base interactions energy: -405.675 where: short stacking energy: -174.266 Base-Backbone interact. energy: 2.502 local terms energy: -213.431749 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -60.625 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -607.043950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.043950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.208324 (E_RNA) where: Base-Base interactions energy: -399.097 where: short stacking energy: -180.201 Base-Backbone interact. energy: -0.670 local terms energy: -209.441786 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -585.468737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.468737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.920896 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.129 local terms energy: -187.716099 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -846.306686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.306686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.185346 (E_RNA) where: Base-Base interactions energy: -574.308 where: short stacking energy: -244.415 Base-Backbone interact. energy: -2.067 local terms energy: -270.810179 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -76.197 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -799.762688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.762688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.619436 (E_RNA) where: Base-Base interactions energy: -545.222 where: short stacking energy: -238.116 Base-Backbone interact. energy: -0.975 local terms energy: -255.422181 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -71.593 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -777.826958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.826958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.797377 (E_RNA) where: Base-Base interactions energy: -537.184 where: short stacking energy: -216.317 Base-Backbone interact. energy: -1.267 local terms energy: -240.346436 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -67.200 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -780.940040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.940040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.373741 (E_RNA) where: Base-Base interactions energy: -543.459 where: short stacking energy: -223.534 Base-Backbone interact. energy: 0.511 local terms energy: -239.425633 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -76.886 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -667.086912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.086912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.583784 (E_RNA) where: Base-Base interactions energy: -441.485 where: short stacking energy: -197.933 Base-Backbone interact. energy: -0.145 local terms energy: -227.953687 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -644.165900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.165900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.497987 (E_RNA) where: Base-Base interactions energy: -426.736 where: short stacking energy: -185.044 Base-Backbone interact. energy: 2.908 local terms energy: -222.669974 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -631.670868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.670868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.072246 (E_RNA) where: Base-Base interactions energy: -422.094 where: short stacking energy: -170.015 Base-Backbone interact. energy: 0.868 local terms energy: -211.846037 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -617.351115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.351115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.748064 (E_RNA) where: Base-Base interactions energy: -418.535 where: short stacking energy: -189.319 Base-Backbone interact. energy: -0.088 local terms energy: -201.125191 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -615.574826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.574826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.402981 (E_RNA) where: Base-Base interactions energy: -414.301 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.412 local terms energy: -201.689756 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -599.104079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.104079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.219723 (E_RNA) where: Base-Base interactions energy: -396.393 where: short stacking energy: -170.703 Base-Backbone interact. energy: 0.243 local terms energy: -205.069356 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -813.477655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.477655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.015974 (E_RNA) where: Base-Base interactions energy: -544.994 where: short stacking energy: -236.537 Base-Backbone interact. energy: -0.422 local terms energy: -268.599096 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -77.481 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -823.909574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.909574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.162819 (E_RNA) where: Base-Base interactions energy: -551.739 where: short stacking energy: -237.317 Base-Backbone interact. energy: -2.269 local terms energy: -272.154881 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -75.456 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -767.790607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.790607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.814778 (E_RNA) where: Base-Base interactions energy: -527.238 where: short stacking energy: -225.039 Base-Backbone interact. energy: -1.314 local terms energy: -240.262519 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -71.332 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -764.453081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.453081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.386232 (E_RNA) where: Base-Base interactions energy: -529.453 where: short stacking energy: -219.299 Base-Backbone interact. energy: -0.263 local terms energy: -237.669990 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -67.877 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -687.213064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.213064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.300036 (E_RNA) where: Base-Base interactions energy: -468.989 where: short stacking energy: -193.165 Base-Backbone interact. energy: -0.354 local terms energy: -219.956461 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -657.149934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.149934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.671464 (E_RNA) where: Base-Base interactions energy: -434.538 where: short stacking energy: -187.689 Base-Backbone interact. energy: 2.580 local terms energy: -226.713530 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -65.592 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -652.714114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.714114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.537445 (E_RNA) where: Base-Base interactions energy: -434.195 where: short stacking energy: -185.397 Base-Backbone interact. energy: -1.083 local terms energy: -218.259533 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -55.197 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -624.863768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.863768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.309548 (E_RNA) where: Base-Base interactions energy: -416.989 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.376 local terms energy: -207.944981 where: bonds (distance) C4'-P energy: -39.562 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -606.924382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.924382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.572575 (E_RNA) where: Base-Base interactions energy: -412.393 where: short stacking energy: -179.357 Base-Backbone interact. energy: -0.542 local terms energy: -195.637831 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -606.158110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.158110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.991983 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -174.053 Base-Backbone interact. energy: 0.398 local terms energy: -196.498061 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -829.144873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.144873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.630340 (E_RNA) where: Base-Base interactions energy: -576.583 where: short stacking energy: -231.624 Base-Backbone interact. energy: -0.585 local terms energy: -252.461783 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -80.204 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -824.255067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.255067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.561223 (E_RNA) where: Base-Base interactions energy: -573.677 where: short stacking energy: -248.243 Base-Backbone interact. energy: -0.568 local terms energy: -253.315510 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -76.629 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -784.047807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.047807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.584623 (E_RNA) where: Base-Base interactions energy: -547.772 where: short stacking energy: -230.803 Base-Backbone interact. energy: -0.157 local terms energy: -236.656316 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -761.803524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.803524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.036698 (E_RNA) where: Base-Base interactions energy: -526.302 where: short stacking energy: -210.307 Base-Backbone interact. energy: 1.757 local terms energy: -239.492040 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -68.498 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -677.667838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.667838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.824253 (E_RNA) where: Base-Base interactions energy: -460.002 where: short stacking energy: -193.049 Base-Backbone interact. energy: -1.033 local terms energy: -217.789732 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -63.568 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -646.979516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.979516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.731704 (E_RNA) where: Base-Base interactions energy: -431.488 where: short stacking energy: -179.931 Base-Backbone interact. energy: -0.687 local terms energy: -215.557343 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -647.362423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.362423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.839192 (E_RNA) where: Base-Base interactions energy: -446.143 where: short stacking energy: -192.038 Base-Backbone interact. energy: 0.449 local terms energy: -202.145654 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -53.490 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -620.486831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.486831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.830384 (E_RNA) where: Base-Base interactions energy: -407.374 where: short stacking energy: -179.028 Base-Backbone interact. energy: -1.136 local terms energy: -215.320435 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -60.697 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -616.882803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.882803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.048192 (E_RNA) where: Base-Base interactions energy: -409.768 where: short stacking energy: -174.218 Base-Backbone interact. energy: -1.117 local terms energy: -208.163545 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -590.713849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.713849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.474459 (E_RNA) where: Base-Base interactions energy: -407.798 where: short stacking energy: -168.990 Base-Backbone interact. energy: 0.061 local terms energy: -187.738068 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -834.110042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.110042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.995797 (E_RNA) where: Base-Base interactions energy: -573.218 where: short stacking energy: -245.333 Base-Backbone interact. energy: 2.154 local terms energy: -264.931764 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -79.581 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -800.005031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.005031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.708113 (E_RNA) where: Base-Base interactions energy: -559.761 where: short stacking energy: -232.439 Base-Backbone interact. energy: -1.175 local terms energy: -240.772212 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -67.384 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -780.926668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.926668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.725868 (E_RNA) where: Base-Base interactions energy: -540.310 where: short stacking energy: -218.002 Base-Backbone interact. energy: -0.599 local terms energy: -240.817002 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -62.877 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -771.249383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.249383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.183490 (E_RNA) where: Base-Base interactions energy: -535.332 where: short stacking energy: -233.557 Base-Backbone interact. energy: -0.481 local terms energy: -237.370431 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -73.997 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -689.213310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.213310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.139825 (E_RNA) where: Base-Base interactions energy: -449.523 where: short stacking energy: -204.498 Base-Backbone interact. energy: -1.525 local terms energy: -239.092078 where: bonds (distance) C4'-P energy: -51.095 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -62.403 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -650.441348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.441348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.162490 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -183.510 Base-Backbone interact. energy: -0.432 local terms energy: -223.950256 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -57.400 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -644.682940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.682940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.665821 (E_RNA) where: Base-Base interactions energy: -431.117 where: short stacking energy: -186.836 Base-Backbone interact. energy: -1.551 local terms energy: -212.998531 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -626.485720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.485720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.543424 (E_RNA) where: Base-Base interactions energy: -432.363 where: short stacking energy: -183.986 Base-Backbone interact. energy: -1.232 local terms energy: -193.947788 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -616.334437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.334437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.160166 (E_RNA) where: Base-Base interactions energy: -419.255 where: short stacking energy: -174.817 Base-Backbone interact. energy: -0.265 local terms energy: -198.639665 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -607.176251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.176251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.768638 (E_RNA) where: Base-Base interactions energy: -401.738 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.129 local terms energy: -207.900803 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -58.862 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -830.167096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.167096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.064139 (E_RNA) where: Base-Base interactions energy: -553.153 where: short stacking energy: -249.866 Base-Backbone interact. energy: -1.310 local terms energy: -277.601242 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -81.105 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -805.842134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.842134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.140365 (E_RNA) where: Base-Base interactions energy: -547.345 where: short stacking energy: -230.307 Base-Backbone interact. energy: -0.791 local terms energy: -259.005259 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -70.985 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -781.194258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.194258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.472757 (E_RNA) where: Base-Base interactions energy: -537.973 where: short stacking energy: -217.902 Base-Backbone interact. energy: 0.549 local terms energy: -245.049044 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -72.815 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -781.087846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.087846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.229698 (E_RNA) where: Base-Base interactions energy: -537.294 where: short stacking energy: -216.191 Base-Backbone interact. energy: -1.334 local terms energy: -244.601187 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -73.038 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -672.869108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.869108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.841919 (E_RNA) where: Base-Base interactions energy: -439.874 where: short stacking energy: -182.149 Base-Backbone interact. energy: -0.517 local terms energy: -233.450497 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -56.747 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -670.740722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.740722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.389767 (E_RNA) where: Base-Base interactions energy: -452.345 where: short stacking energy: -199.010 Base-Backbone interact. energy: -1.264 local terms energy: -218.780835 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -57.674 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -623.714481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.714481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.712564 (E_RNA) where: Base-Base interactions energy: -412.029 where: short stacking energy: -184.873 Base-Backbone interact. energy: -0.745 local terms energy: -212.939518 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -55.122 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -627.767237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.767237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.920326 (E_RNA) where: Base-Base interactions energy: -430.219 where: short stacking energy: -174.276 Base-Backbone interact. energy: 1.857 local terms energy: -202.558102 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -578.614093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.614093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.269679 (E_RNA) where: Base-Base interactions energy: -396.533 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.506 local terms energy: -183.231265 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -585.811799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.811799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.429568 (E_RNA) where: Base-Base interactions energy: -395.841 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.357 local terms energy: -191.231253 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -60.621 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -833.791718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.791718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.243258 (E_RNA) where: Base-Base interactions energy: -565.251 where: short stacking energy: -256.169 Base-Backbone interact. energy: -1.408 local terms energy: -269.583577 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -83.006 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -791.097657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.097657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.995704 (E_RNA) where: Base-Base interactions energy: -549.036 where: short stacking energy: -234.989 Base-Backbone interact. energy: -0.621 local terms energy: -244.339093 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -72.086 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -800.216593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.216593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.115825 (E_RNA) where: Base-Base interactions energy: -549.924 where: short stacking energy: -232.799 Base-Backbone interact. energy: -0.199 local terms energy: -251.992199 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -74.888 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -772.018521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.018521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.962390 (E_RNA) where: Base-Base interactions energy: -518.246 where: short stacking energy: -223.850 Base-Backbone interact. energy: -0.618 local terms energy: -255.098292 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -73.633 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -681.397334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.397334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.728355 (E_RNA) where: Base-Base interactions energy: -447.696 where: short stacking energy: -190.556 Base-Backbone interact. energy: -0.625 local terms energy: -234.407103 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -65.898 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -649.141690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.141690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.333487 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -183.957 Base-Backbone interact. energy: -0.223 local terms energy: -227.056586 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -627.037700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.037700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.178557 (E_RNA) where: Base-Base interactions energy: -416.949 where: short stacking energy: -185.695 Base-Backbone interact. energy: -1.556 local terms energy: -211.673724 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -61.091 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -621.116486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.116486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.257974 (E_RNA) where: Base-Base interactions energy: -415.112 where: short stacking energy: -170.801 Base-Backbone interact. energy: -0.193 local terms energy: -206.952812 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -616.194286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.194286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.816182 (E_RNA) where: Base-Base interactions energy: -408.084 where: short stacking energy: -172.167 Base-Backbone interact. energy: -0.270 local terms energy: -211.462739 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -566.594814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.594814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.894378 (E_RNA) where: Base-Base interactions energy: -370.821 where: short stacking energy: -145.286 Base-Backbone interact. energy: 1.849 local terms energy: -198.922832 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -821.642765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.642765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.876796 (E_RNA) where: Base-Base interactions energy: -550.601 where: short stacking energy: -241.380 Base-Backbone interact. energy: -1.251 local terms energy: -271.025100 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -77.748 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -818.199685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.199685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.949521 (E_RNA) where: Base-Base interactions energy: -568.901 where: short stacking energy: -241.644 Base-Backbone interact. energy: -1.816 local terms energy: -249.233312 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -75.679 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -797.803272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.803272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.230647 (E_RNA) where: Base-Base interactions energy: -548.949 where: short stacking energy: -226.266 Base-Backbone interact. energy: -0.485 local terms energy: -249.796517 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -72.696 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -777.363683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.363683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.668453 (E_RNA) where: Base-Base interactions energy: -512.512 where: short stacking energy: -219.604 Base-Backbone interact. energy: -0.054 local terms energy: -265.101765 where: bonds (distance) C4'-P energy: -56.321 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -69.304 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -669.986013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.986013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.761854 (E_RNA) where: Base-Base interactions energy: -445.705 where: short stacking energy: -185.413 Base-Backbone interact. energy: 0.735 local terms energy: -225.791755 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -57.321 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -666.498143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.498143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.563598 (E_RNA) where: Base-Base interactions energy: -445.672 where: short stacking energy: -210.863 Base-Backbone interact. energy: -0.521 local terms energy: -222.370556 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -56.433 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -632.742690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.742690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.010917 (E_RNA) where: Base-Base interactions energy: -425.072 where: short stacking energy: -181.205 Base-Backbone interact. energy: -0.886 local terms energy: -210.052635 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -600.569413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.569413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.649569 (E_RNA) where: Base-Base interactions energy: -415.473 where: short stacking energy: -159.175 Base-Backbone interact. energy: 0.579 local terms energy: -189.756303 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -584.883591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.883591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.751798 (E_RNA) where: Base-Base interactions energy: -407.777 where: short stacking energy: -175.820 Base-Backbone interact. energy: -1.461 local terms energy: -177.513976 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -569.948937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.948937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.878597 (E_RNA) where: Base-Base interactions energy: -392.150 where: short stacking energy: -171.448 Base-Backbone interact. energy: -1.754 local terms energy: -177.974838 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -53.263 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -835.606445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.606445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.387597 (E_RNA) where: Base-Base interactions energy: -570.536 where: short stacking energy: -248.047 Base-Backbone interact. energy: -1.826 local terms energy: -264.025367 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -78.289 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -811.517908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.517908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.732807 (E_RNA) where: Base-Base interactions energy: -567.265 where: short stacking energy: -245.670 Base-Backbone interact. energy: -0.671 local terms energy: -245.796606 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -77.927 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -796.014295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.014295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.696612 (E_RNA) where: Base-Base interactions energy: -540.663 where: short stacking energy: -230.653 Base-Backbone interact. energy: -0.382 local terms energy: -255.651933 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -73.946 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -780.220669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.220669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.214942 (E_RNA) where: Base-Base interactions energy: -536.310 where: short stacking energy: -221.376 Base-Backbone interact. energy: -0.808 local terms energy: -244.097037 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -73.951 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -665.184401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.184401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.039187 (E_RNA) where: Base-Base interactions energy: -444.701 where: short stacking energy: -192.382 Base-Backbone interact. energy: 2.350 local terms energy: -224.688756 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -59.006 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -685.220834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.220834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.850126 (E_RNA) where: Base-Base interactions energy: -460.799 where: short stacking energy: -208.469 Base-Backbone interact. energy: -0.769 local terms energy: -224.281469 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -61.822 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -632.746938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.746938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.487931 (E_RNA) where: Base-Base interactions energy: -432.215 where: short stacking energy: -181.067 Base-Backbone interact. energy: -1.526 local terms energy: -201.747223 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -642.530745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.530745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.434621 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -183.290 Base-Backbone interact. energy: -2.158 local terms energy: -200.093441 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -579.776349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.776349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.468142 (E_RNA) where: Base-Base interactions energy: -387.732 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.314 local terms energy: -198.422791 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -584.489263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.489263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.534557 (E_RNA) where: Base-Base interactions energy: -388.298 where: short stacking energy: -169.271 Base-Backbone interact. energy: 3.860 local terms energy: -202.096131 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -822.000138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.000138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.495376 (E_RNA) where: Base-Base interactions energy: -575.018 where: short stacking energy: -234.894 Base-Backbone interact. energy: -0.610 local terms energy: -246.867107 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -76.598 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -800.581079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.581079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.887083 (E_RNA) where: Base-Base interactions energy: -547.700 where: short stacking energy: -243.334 Base-Backbone interact. energy: -0.832 local terms energy: -253.354780 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -76.893 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -796.115537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.115537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.118829 (E_RNA) where: Base-Base interactions energy: -543.871 where: short stacking energy: -232.213 Base-Backbone interact. energy: -1.323 local terms energy: -253.924239 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -75.497 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -769.267170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.267170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.644210 (E_RNA) where: Base-Base interactions energy: -536.351 where: short stacking energy: -220.689 Base-Backbone interact. energy: -1.149 local terms energy: -235.144262 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -72.710 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -666.581893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.581893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.146700 (E_RNA) where: Base-Base interactions energy: -455.571 where: short stacking energy: -194.954 Base-Backbone interact. energy: -0.011 local terms energy: -211.564404 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -58.655 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -651.285430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.285430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.988892 (E_RNA) where: Base-Base interactions energy: -453.466 where: short stacking energy: -201.530 Base-Backbone interact. energy: 0.664 local terms energy: -199.187650 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -54.817 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -641.893915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.893915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.427765 (E_RNA) where: Base-Base interactions energy: -426.853 where: short stacking energy: -173.300 Base-Backbone interact. energy: -1.363 local terms energy: -215.211723 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -609.663460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.663460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.667578 (E_RNA) where: Base-Base interactions energy: -415.734 where: short stacking energy: -165.177 Base-Backbone interact. energy: 0.857 local terms energy: -195.790675 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -613.601739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.601739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.694885 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.720 local terms energy: -186.649949 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -583.432892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.432892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.905595 (E_RNA) where: Base-Base interactions energy: -392.520 where: short stacking energy: -162.472 Base-Backbone interact. energy: -1.263 local terms energy: -192.122007 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -815.325662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.325662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.925343 (E_RNA) where: Base-Base interactions energy: -556.201 where: short stacking energy: -234.181 Base-Backbone interact. energy: -0.770 local terms energy: -259.954643 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -78.219 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -803.582488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.582488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.309967 (E_RNA) where: Base-Base interactions energy: -559.902 where: short stacking energy: -240.863 Base-Backbone interact. energy: -2.797 local terms energy: -241.610785 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -71.568 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -812.300907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.300907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.103979 (E_RNA) where: Base-Base interactions energy: -554.729 where: short stacking energy: -238.882 Base-Backbone interact. energy: -0.782 local terms energy: -260.593221 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -75.251 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -771.798612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.798612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.974115 (E_RNA) where: Base-Base interactions energy: -514.054 where: short stacking energy: -221.395 Base-Backbone interact. energy: -0.430 local terms energy: -259.490308 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -69.287 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -676.800817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.800817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.588782 (E_RNA) where: Base-Base interactions energy: -453.637 where: short stacking energy: -200.841 Base-Backbone interact. energy: -0.917 local terms energy: -225.035152 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -60.259 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -668.414766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.414766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.912072 (E_RNA) where: Base-Base interactions energy: -441.801 where: short stacking energy: -191.593 Base-Backbone interact. energy: -0.160 local terms energy: -226.951000 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -59.495 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -649.756690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.756690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.617918 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -196.235 Base-Backbone interact. energy: -0.574 local terms energy: -216.619560 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -68.039 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -617.602954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.602954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.130222 (E_RNA) where: Base-Base interactions energy: -423.367 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.611 local terms energy: -196.152223 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -596.059391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.059391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.571133 (E_RNA) where: Base-Base interactions energy: -397.926 where: short stacking energy: -162.510 Base-Backbone interact. energy: 1.154 local terms energy: -201.798789 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -581.588621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.588621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.491857 (E_RNA) where: Base-Base interactions energy: -401.531 where: short stacking energy: -165.295 Base-Backbone interact. energy: 3.454 local terms energy: -186.414471 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -833.029361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.029361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.856221 (E_RNA) where: Base-Base interactions energy: -580.778 where: short stacking energy: -245.915 Base-Backbone interact. energy: -1.351 local terms energy: -252.727848 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -71.882 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -801.832012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.832012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.709488 (E_RNA) where: Base-Base interactions energy: -555.469 where: short stacking energy: -232.391 Base-Backbone interact. energy: -1.388 local terms energy: -248.852804 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -78.244 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -791.523917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.523917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.232318 (E_RNA) where: Base-Base interactions energy: -544.289 where: short stacking energy: -230.977 Base-Backbone interact. energy: -1.037 local terms energy: -247.906391 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -75.811 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -765.704918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.704918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.208784 (E_RNA) where: Base-Base interactions energy: -526.965 where: short stacking energy: -225.821 Base-Backbone interact. energy: -0.367 local terms energy: -239.876630 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -682.471278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.471278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.804000 (E_RNA) where: Base-Base interactions energy: -447.161 where: short stacking energy: -189.002 Base-Backbone interact. energy: -1.301 local terms energy: -234.341915 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -63.065 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -648.577099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.577099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.410427 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -179.246 Base-Backbone interact. energy: -0.463 local terms energy: -210.554655 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -638.636897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.636897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.174098 (E_RNA) where: Base-Base interactions energy: -425.442 where: short stacking energy: -182.359 Base-Backbone interact. energy: -0.545 local terms energy: -213.186953 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -58.625 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -622.549139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.549139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.570125 (E_RNA) where: Base-Base interactions energy: -401.308 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.461 local terms energy: -222.801369 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -54.951 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -574.486499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.486499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.370612 (E_RNA) where: Base-Base interactions energy: -385.744 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.934 local terms energy: -188.693057 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -619.180108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.180108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.247970 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.086 local terms energy: -192.606604 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -827.769044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.769044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.587669 (E_RNA) where: Base-Base interactions energy: -569.454 where: short stacking energy: -229.777 Base-Backbone interact. energy: -1.675 local terms energy: -258.458335 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -77.676 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -803.167292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.167292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.699136 (E_RNA) where: Base-Base interactions energy: -541.748 where: short stacking energy: -232.330 Base-Backbone interact. energy: -0.269 local terms energy: -262.682768 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -79.932 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -805.334715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.334715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.164120 (E_RNA) where: Base-Base interactions energy: -551.791 where: short stacking energy: -235.938 Base-Backbone interact. energy: -1.085 local terms energy: -253.288436 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -71.043 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -754.006082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.006082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.092267 (E_RNA) where: Base-Base interactions energy: -529.238 where: short stacking energy: -223.889 Base-Backbone interact. energy: -0.217 local terms energy: -225.637646 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -71.090 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -673.437691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.437691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.767744 (E_RNA) where: Base-Base interactions energy: -440.522 where: short stacking energy: -205.974 Base-Backbone interact. energy: -0.266 local terms energy: -233.979034 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -64.292 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -651.800851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.800851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.428136 (E_RNA) where: Base-Base interactions energy: -421.594 where: short stacking energy: -180.222 Base-Backbone interact. energy: -0.895 local terms energy: -231.939081 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -55.483 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -634.947976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.947976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.714853 (E_RNA) where: Base-Base interactions energy: -424.669 where: short stacking energy: -183.680 Base-Backbone interact. energy: -0.348 local terms energy: -211.697927 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -61.172 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -613.087934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.087934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.178892 (E_RNA) where: Base-Base interactions energy: -418.383 where: short stacking energy: -186.812 Base-Backbone interact. energy: -0.029 local terms energy: -196.767129 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -623.524856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.524856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.874392 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -194.774 Base-Backbone interact. energy: -0.474 local terms energy: -219.968148 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -576.998385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.998385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.402206 (E_RNA) where: Base-Base interactions energy: -382.533 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.008 local terms energy: -199.861636 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -822.702569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.702569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.846358 (E_RNA) where: Base-Base interactions energy: -550.041 where: short stacking energy: -240.596 Base-Backbone interact. energy: -0.781 local terms energy: -274.024963 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -56.099 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -81.922 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -816.758688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.758688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.946349 (E_RNA) where: Base-Base interactions energy: -560.728 where: short stacking energy: -243.705 Base-Backbone interact. energy: -0.113 local terms energy: -258.104781 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -78.606 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -783.376845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.376845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.972849 (E_RNA) where: Base-Base interactions energy: -537.617 where: short stacking energy: -227.418 Base-Backbone interact. energy: -0.824 local terms energy: -246.531553 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -76.245 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -752.550000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.550000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.972533 (E_RNA) where: Base-Base interactions energy: -524.676 where: short stacking energy: -215.990 Base-Backbone interact. energy: 1.505 local terms energy: -230.801410 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -65.677 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -664.717287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.717287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.600675 (E_RNA) where: Base-Base interactions energy: -448.083 where: short stacking energy: -190.944 Base-Backbone interact. energy: -0.200 local terms energy: -219.318122 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -59.494 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -658.358443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.358443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.924298 (E_RNA) where: Base-Base interactions energy: -450.168 where: short stacking energy: -185.899 Base-Backbone interact. energy: -0.562 local terms energy: -211.194027 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -663.475837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.475837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.360317 (E_RNA) where: Base-Base interactions energy: -446.662 where: short stacking energy: -185.769 Base-Backbone interact. energy: 0.427 local terms energy: -219.125782 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -59.605 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -623.049968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.049968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.619238 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -176.112 Base-Backbone interact. energy: -0.062 local terms energy: -202.008402 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -46.966 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -54.540 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -617.481977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.481977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.420248 (E_RNA) where: Base-Base interactions energy: -402.653 where: short stacking energy: -174.768 Base-Backbone interact. energy: -0.406 local terms energy: -215.361255 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -595.759571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.103417 (E_RNA) where: Base-Base interactions energy: -410.704 where: short stacking energy: -174.234 Base-Backbone interact. energy: -0.435 local terms energy: -185.964500 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -830.597510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.597510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.706247 (E_RNA) where: Base-Base interactions energy: -578.556 where: short stacking energy: -261.571 Base-Backbone interact. energy: -0.337 local terms energy: -252.813750 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -54.387 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -79.981 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -799.982205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.982205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.847715 (E_RNA) where: Base-Base interactions energy: -553.371 where: short stacking energy: -229.762 Base-Backbone interact. energy: -0.623 local terms energy: -246.854006 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -74.851 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -782.845800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.845800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.927385 (E_RNA) where: Base-Base interactions energy: -536.421 where: short stacking energy: -226.525 Base-Backbone interact. energy: -1.164 local terms energy: -247.342113 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -71.812 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -754.595598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.595598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.989564 (E_RNA) where: Base-Base interactions energy: -521.955 where: short stacking energy: -207.999 Base-Backbone interact. energy: -0.626 local terms energy: -232.408813 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -64.576 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -679.252774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.252774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.650380 (E_RNA) where: Base-Base interactions energy: -458.745 where: short stacking energy: -202.493 Base-Backbone interact. energy: -2.453 local terms energy: -218.452031 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -58.539 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -673.260269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.260269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.646205 (E_RNA) where: Base-Base interactions energy: -442.113 where: short stacking energy: -189.999 Base-Backbone interact. energy: -0.699 local terms energy: -231.833632 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -60.441 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -642.381807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.381807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.648902 (E_RNA) where: Base-Base interactions energy: -447.668 where: short stacking energy: -185.213 Base-Backbone interact. energy: -2.152 local terms energy: -192.829140 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -606.869843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.869843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.629384 (E_RNA) where: Base-Base interactions energy: -402.511 where: short stacking energy: -175.755 Base-Backbone interact. energy: -1.418 local terms energy: -205.700427 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -601.672976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.672976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.558210 (E_RNA) where: Base-Base interactions energy: -399.251 where: short stacking energy: -168.835 Base-Backbone interact. energy: -0.553 local terms energy: -203.754784 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -55.453 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -575.675200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.675200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.111160 (E_RNA) where: Base-Base interactions energy: -393.321 where: short stacking energy: -176.612 Base-Backbone interact. energy: 3.764 local terms energy: -188.554379 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -827.621069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.621069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.239845 (E_RNA) where: Base-Base interactions energy: -569.484 where: short stacking energy: -239.915 Base-Backbone interact. energy: -0.012 local terms energy: -259.743451 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -77.924 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -788.057161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.057161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.778122 (E_RNA) where: Base-Base interactions energy: -544.002 where: short stacking energy: -241.304 Base-Backbone interact. energy: -1.578 local terms energy: -243.198018 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -73.878 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -765.426893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.426893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.928291 (E_RNA) where: Base-Base interactions energy: -541.720 where: short stacking energy: -223.723 Base-Backbone interact. energy: -0.940 local terms energy: -224.267566 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -67.012 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -770.698246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.698246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.626996 (E_RNA) where: Base-Base interactions energy: -539.871 where: short stacking energy: -220.175 Base-Backbone interact. energy: -0.769 local terms energy: -230.986976 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -63.796 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -670.214326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.214326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.663595 (E_RNA) where: Base-Base interactions energy: -450.155 where: short stacking energy: -190.267 Base-Backbone interact. energy: 0.513 local terms energy: -222.021138 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -55.049 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -655.116456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.116456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.740288 (E_RNA) where: Base-Base interactions energy: -442.090 where: short stacking energy: -195.060 Base-Backbone interact. energy: -1.029 local terms energy: -214.621985 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -54.982 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -633.910425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.910425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.773740 (E_RNA) where: Base-Base interactions energy: -426.273 where: short stacking energy: -190.336 Base-Backbone interact. energy: -0.418 local terms energy: -210.082476 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -623.050356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.050356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.165906 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -195.409 Base-Backbone interact. energy: -0.366 local terms energy: -197.136376 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -55.457 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -584.906636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.906636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.775023 (E_RNA) where: Base-Base interactions energy: -420.075 where: short stacking energy: -197.480 Base-Backbone interact. energy: -0.387 local terms energy: -167.313205 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -588.486954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.486954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.637663 (E_RNA) where: Base-Base interactions energy: -388.597 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.162 local terms energy: -201.878270 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -53.390 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -827.306956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.306956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.377419 (E_RNA) where: Base-Base interactions energy: -563.656 where: short stacking energy: -239.938 Base-Backbone interact. energy: -2.101 local terms energy: -262.620312 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -42.561 tors. eta vs tors. theta energy: -77.078 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -792.306313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.306313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.028698 (E_RNA) where: Base-Base interactions energy: -548.531 where: short stacking energy: -226.206 Base-Backbone interact. energy: 2.313 local terms energy: -246.810369 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -73.909 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -785.885238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.885238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.380073 (E_RNA) where: Base-Base interactions energy: -540.725 where: short stacking energy: -231.088 Base-Backbone interact. energy: -0.911 local terms energy: -244.743132 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -66.035 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -762.088732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.088732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.353205 (E_RNA) where: Base-Base interactions energy: -520.797 where: short stacking energy: -208.740 Base-Backbone interact. energy: 2.918 local terms energy: -245.473933 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -67.565 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -683.246639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.246639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.473782 (E_RNA) where: Base-Base interactions energy: -453.151 where: short stacking energy: -189.118 Base-Backbone interact. energy: -0.485 local terms energy: -230.838335 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -60.068 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -660.820506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.820506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.783561 (E_RNA) where: Base-Base interactions energy: -437.693 where: short stacking energy: -199.250 Base-Backbone interact. energy: 0.105 local terms energy: -226.196330 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -61.758 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -650.808576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.808576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.875396 (E_RNA) where: Base-Base interactions energy: -431.937 where: short stacking energy: -202.191 Base-Backbone interact. energy: 1.351 local terms energy: -222.289508 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -63.481 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -599.047248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.047248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.013474 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -172.552 Base-Backbone interact. energy: -2.676 local terms energy: -187.998192 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -596.097273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.097273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.361821 (E_RNA) where: Base-Base interactions energy: -392.225 where: short stacking energy: -168.601 Base-Backbone interact. energy: 0.791 local terms energy: -207.927399 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -58.162 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -605.918218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.918218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.639722 (E_RNA) where: Base-Base interactions energy: -404.753 where: short stacking energy: -176.577 Base-Backbone interact. energy: -0.134 local terms energy: -201.752910 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -54.963 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -822.029530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.029530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.034292 (E_RNA) where: Base-Base interactions energy: -569.472 where: short stacking energy: -241.773 Base-Backbone interact. energy: -1.376 local terms energy: -252.186244 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -78.885 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -797.895996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.895996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.618538 (E_RNA) where: Base-Base interactions energy: -550.676 where: short stacking energy: -238.062 Base-Backbone interact. energy: -2.052 local terms energy: -245.891160 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -68.787 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -754.971950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.971950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.573195 (E_RNA) where: Base-Base interactions energy: -523.245 where: short stacking energy: -224.044 Base-Backbone interact. energy: -0.070 local terms energy: -233.258675 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -72.843 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -778.709848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.709848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.039206 (E_RNA) where: Base-Base interactions energy: -522.199 where: short stacking energy: -224.615 Base-Backbone interact. energy: 0.455 local terms energy: -258.295288 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -54.735 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -75.013 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -657.626826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.626826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.967165 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -193.043 Base-Backbone interact. energy: -0.180 local terms energy: -223.718921 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -61.076 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -672.967252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.967252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.908638 (E_RNA) where: Base-Base interactions energy: -442.893 where: short stacking energy: -199.898 Base-Backbone interact. energy: -0.884 local terms energy: -232.131288 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -65.406 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -647.872350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.872350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.845113 (E_RNA) where: Base-Base interactions energy: -434.157 where: short stacking energy: -184.689 Base-Backbone interact. energy: -0.114 local terms energy: -214.574537 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -58.767 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -613.799479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.799479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.638820 (E_RNA) where: Base-Base interactions energy: -407.636 where: short stacking energy: -172.562 Base-Backbone interact. energy: -1.916 local terms energy: -208.086692 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -613.823751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.823751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.063604 (E_RNA) where: Base-Base interactions energy: -413.358 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.309 local terms energy: -201.396312 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -592.816732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.816732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.781783 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.257 local terms energy: -176.516793 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -53.695 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -823.863928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.863928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.536204 (E_RNA) where: Base-Base interactions energy: -567.189 where: short stacking energy: -257.494 Base-Backbone interact. energy: -0.597 local terms energy: -258.750362 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -81.583 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -802.709528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.709528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.339613 (E_RNA) where: Base-Base interactions energy: -557.255 where: short stacking energy: -230.642 Base-Backbone interact. energy: -0.433 local terms energy: -246.651234 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -781.049228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.049228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.772643 (E_RNA) where: Base-Base interactions energy: -532.347 where: short stacking energy: -221.736 Base-Backbone interact. energy: -1.405 local terms energy: -248.020724 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -69.149 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -740.260299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.260299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.361947 (E_RNA) where: Base-Base interactions energy: -496.813 where: short stacking energy: -201.325 Base-Backbone interact. energy: -0.379 local terms energy: -244.169832 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -722.584331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.584331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.248670 (E_RNA) where: Base-Base interactions energy: -489.507 where: short stacking energy: -203.744 Base-Backbone interact. energy: 1.668 local terms energy: -237.410068 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -65.209 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -667.803499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.803499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.841991 (E_RNA) where: Base-Base interactions energy: -454.819 where: short stacking energy: -190.700 Base-Backbone interact. energy: -0.522 local terms energy: -214.500884 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -55.448 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -635.251846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.251846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.174045 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -201.357 Base-Backbone interact. energy: 0.646 local terms energy: -210.124178 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -60.776 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -646.517167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.517167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.024613 (E_RNA) where: Base-Base interactions energy: -441.067 where: short stacking energy: -195.962 Base-Backbone interact. energy: -0.216 local terms energy: -207.741434 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -605.802346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.155991 (E_RNA) where: Base-Base interactions energy: -415.140 where: short stacking energy: -166.041 Base-Backbone interact. energy: -2.061 local terms energy: -189.955342 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -561.005191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.005191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.225390 (E_RNA) where: Base-Base interactions energy: -387.931 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.044 local terms energy: -180.250625 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -821.954101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.954101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.011524 (E_RNA) where: Base-Base interactions energy: -558.191 where: short stacking energy: -233.621 Base-Backbone interact. energy: 0.043 local terms energy: -265.863366 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -70.602 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -791.217687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.217687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.270719 (E_RNA) where: Base-Base interactions energy: -540.715 where: short stacking energy: -221.796 Base-Backbone interact. energy: -0.728 local terms energy: -250.827823 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -43.777 tors. eta vs tors. theta energy: -62.707 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -782.145931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.145931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.797424 (E_RNA) where: Base-Base interactions energy: -541.675 where: short stacking energy: -239.021 Base-Backbone interact. energy: -0.452 local terms energy: -242.669956 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -69.841 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -750.412735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.412735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.697749 (E_RNA) where: Base-Base interactions energy: -515.557 where: short stacking energy: -223.234 Base-Backbone interact. energy: 0.728 local terms energy: -237.868277 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -67.269 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -692.388881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.388881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.140474 (E_RNA) where: Base-Base interactions energy: -451.118 where: short stacking energy: -210.640 Base-Backbone interact. energy: -1.085 local terms energy: -242.938355 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -69.180 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -654.585381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.585381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.043744 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -188.695 Base-Backbone interact. energy: -1.768 local terms energy: -219.176781 where: bonds (distance) C4'-P energy: -45.371 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -659.027709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.027709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.872333 (E_RNA) where: Base-Base interactions energy: -447.182 where: short stacking energy: -177.052 Base-Backbone interact. energy: -0.218 local terms energy: -213.471781 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -57.152 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -643.693915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.693915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.129524 (E_RNA) where: Base-Base interactions energy: -435.616 where: short stacking energy: -185.366 Base-Backbone interact. energy: 0.544 local terms energy: -210.057734 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -617.577837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.577837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.951776 (E_RNA) where: Base-Base interactions energy: -432.515 where: short stacking energy: -184.317 Base-Backbone interact. energy: -1.138 local terms energy: -184.298931 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -54.326 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -574.587451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.587451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.957975 (E_RNA) where: Base-Base interactions energy: -386.872 where: short stacking energy: -160.041 Base-Backbone interact. energy: -1.375 local terms energy: -189.711159 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -818.912877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.912877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.342881 (E_RNA) where: Base-Base interactions energy: -553.202 where: short stacking energy: -225.442 Base-Backbone interact. energy: -1.670 local terms energy: -264.470766 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -79.201 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -789.126641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.126641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.632886 (E_RNA) where: Base-Base interactions energy: -556.572 where: short stacking energy: -225.490 Base-Backbone interact. energy: -0.583 local terms energy: -233.477790 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -68.193 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -791.620859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.620859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.417689 (E_RNA) where: Base-Base interactions energy: -545.593 where: short stacking energy: -223.943 Base-Backbone interact. energy: 1.124 local terms energy: -247.947833 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -71.668 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -737.243627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.243627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.765503 (E_RNA) where: Base-Base interactions energy: -489.486 where: short stacking energy: -206.976 Base-Backbone interact. energy: 0.094 local terms energy: -249.373417 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -68.121 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -685.729903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.729903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.641196 (E_RNA) where: Base-Base interactions energy: -481.969 where: short stacking energy: -194.538 Base-Backbone interact. energy: 0.993 local terms energy: -205.665846 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -58.042 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -646.370227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.370227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.605835 (E_RNA) where: Base-Base interactions energy: -435.206 where: short stacking energy: -195.087 Base-Backbone interact. energy: 0.025 local terms energy: -211.424703 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -58.091 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -644.632890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.632890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.623421 (E_RNA) where: Base-Base interactions energy: -442.458 where: short stacking energy: -194.241 Base-Backbone interact. energy: -1.653 local terms energy: -201.512229 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -56.697 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -615.732415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.732415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.169260 (E_RNA) where: Base-Base interactions energy: -430.518 where: short stacking energy: -181.085 Base-Backbone interact. energy: -2.480 local terms energy: -184.171131 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -588.916076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.916076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.610954 (E_RNA) where: Base-Base interactions energy: -408.010 where: short stacking energy: -180.035 Base-Backbone interact. energy: -0.383 local terms energy: -182.218581 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -589.934036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.934036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.780716 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.588 local terms energy: -185.425896 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -813.766418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.766418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.288750 (E_RNA) where: Base-Base interactions energy: -559.692 where: short stacking energy: -224.596 Base-Backbone interact. energy: -1.581 local terms energy: -254.014920 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -77.604 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -796.177381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.177381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.888178 (E_RNA) where: Base-Base interactions energy: -554.369 where: short stacking energy: -229.975 Base-Backbone interact. energy: -0.369 local terms energy: -243.150520 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -74.875 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -793.614168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.614168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.716992 (E_RNA) where: Base-Base interactions energy: -539.428 where: short stacking energy: -222.983 Base-Backbone interact. energy: -0.661 local terms energy: -255.628744 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -53.214 flat angles C4'-P-C4' energy: -56.765 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -73.655 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -722.942235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.942235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.799139 (E_RNA) where: Base-Base interactions energy: -486.556 where: short stacking energy: -206.670 Base-Backbone interact. energy: -0.400 local terms energy: -238.843657 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -59.815 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -702.657678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.657678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.693008 (E_RNA) where: Base-Base interactions energy: -482.192 where: short stacking energy: -214.656 Base-Backbone interact. energy: 2.141 local terms energy: -223.641470 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -62.147 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -664.163472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.163472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.226094 (E_RNA) where: Base-Base interactions energy: -441.662 where: short stacking energy: -195.806 Base-Backbone interact. energy: -0.406 local terms energy: -223.158369 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -58.995 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -632.093222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.093222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.763715 (E_RNA) where: Base-Base interactions energy: -433.715 where: short stacking energy: -188.746 Base-Backbone interact. energy: -0.517 local terms energy: -199.531434 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -59.779 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -623.695424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.695424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.266317 (E_RNA) where: Base-Base interactions energy: -402.734 where: short stacking energy: -183.984 Base-Backbone interact. energy: -0.089 local terms energy: -223.442963 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -53.311 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -603.140360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.140360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.808726 (E_RNA) where: Base-Base interactions energy: -405.298 where: short stacking energy: -176.071 Base-Backbone interact. energy: -0.932 local terms energy: -197.578291 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -596.691200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.691200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.005102 (E_RNA) where: Base-Base interactions energy: -398.087 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.093 local terms energy: -201.824587 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -819.725049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.725049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.217359 (E_RNA) where: Base-Base interactions energy: -563.531 where: short stacking energy: -228.761 Base-Backbone interact. energy: -0.369 local terms energy: -258.317444 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -75.235 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -809.976551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.976551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.561445 (E_RNA) where: Base-Base interactions energy: -556.512 where: short stacking energy: -247.063 Base-Backbone interact. energy: -0.717 local terms energy: -256.332859 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -72.884 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -779.715653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.715653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.406763 (E_RNA) where: Base-Base interactions energy: -538.907 where: short stacking energy: -216.141 Base-Backbone interact. energy: -0.452 local terms energy: -241.047522 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -68.593 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -714.356550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.356550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.274015 (E_RNA) where: Base-Base interactions energy: -483.777 where: short stacking energy: -198.002 Base-Backbone interact. energy: -0.702 local terms energy: -230.794302 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -61.182 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -698.621439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.621439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.413471 (E_RNA) where: Base-Base interactions energy: -464.606 where: short stacking energy: -214.053 Base-Backbone interact. energy: -0.659 local terms energy: -235.147997 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -65.690 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -663.254403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.254403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.673104 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -185.685 Base-Backbone interact. energy: -0.329 local terms energy: -225.116876 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -57.241 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -612.796119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.796119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.961073 (E_RNA) where: Base-Base interactions energy: -411.637 where: short stacking energy: -178.088 Base-Backbone interact. energy: -1.207 local terms energy: -202.117095 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -641.121530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.121530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.668939 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -186.865 Base-Backbone interact. energy: -0.543 local terms energy: -216.782832 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -56.844 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -606.496174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.496174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.699482 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -184.601 Base-Backbone interact. energy: -0.854 local terms energy: -183.620820 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -553.625614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.625614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.159391 (E_RNA) where: Base-Base interactions energy: -378.731 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.520 local terms energy: -178.908098 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -831.851202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.851202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.054329 (E_RNA) where: Base-Base interactions energy: -572.545 where: short stacking energy: -241.470 Base-Backbone interact. energy: -1.511 local terms energy: -258.998386 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -79.671 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -805.882897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.882897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.058312 (E_RNA) where: Base-Base interactions energy: -558.968 where: short stacking energy: -253.928 Base-Backbone interact. energy: -2.235 local terms energy: -249.855237 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -75.831 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -779.576710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.576710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.455016 (E_RNA) where: Base-Base interactions energy: -541.455 where: short stacking energy: -214.038 Base-Backbone interact. energy: 0.373 local terms energy: -239.372749 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -67.908 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -719.893142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.893142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.309116 (E_RNA) where: Base-Base interactions energy: -487.274 where: short stacking energy: -212.599 Base-Backbone interact. energy: -0.343 local terms energy: -235.692784 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -695.161084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.161084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.598873 (E_RNA) where: Base-Base interactions energy: -481.467 where: short stacking energy: -195.148 Base-Backbone interact. energy: -0.755 local terms energy: -215.376502 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -57.552 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -663.002545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.002545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.916384 (E_RNA) where: Base-Base interactions energy: -441.522 where: short stacking energy: -187.858 Base-Backbone interact. energy: -1.181 local terms energy: -222.213725 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -55.800 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -628.007191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.007191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.837970 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -187.106 Base-Backbone interact. energy: -0.574 local terms energy: -205.337987 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -58.757 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -631.584120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.584120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.095403 (E_RNA) where: Base-Base interactions energy: -426.276 where: short stacking energy: -173.592 Base-Backbone interact. energy: -0.836 local terms energy: -205.983568 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -602.033862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.033862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.585643 (E_RNA) where: Base-Base interactions energy: -399.296 where: short stacking energy: -172.287 Base-Backbone interact. energy: -0.350 local terms energy: -204.938696 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -57.954 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -566.769499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.769499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.646326 (E_RNA) where: Base-Base interactions energy: -396.857 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.354 local terms energy: -177.435449 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -824.612607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.612607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.543407 (E_RNA) where: Base-Base interactions energy: -559.233 where: short stacking energy: -231.448 Base-Backbone interact. energy: -0.930 local terms energy: -266.379987 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -36.240 tors. eta vs tors. theta energy: -80.619 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -804.321388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.321388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.270345 (E_RNA) where: Base-Base interactions energy: -557.901 where: short stacking energy: -231.169 Base-Backbone interact. energy: -2.360 local terms energy: -246.009998 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -51.895 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -68.092 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -784.283031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.283031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.047087 (E_RNA) where: Base-Base interactions energy: -544.420 where: short stacking energy: -231.798 Base-Backbone interact. energy: -1.847 local terms energy: -239.780127 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -75.491 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -704.997033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.997033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.423556 (E_RNA) where: Base-Base interactions energy: -471.843 where: short stacking energy: -201.212 Base-Backbone interact. energy: 0.072 local terms energy: -234.652977 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -63.636 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -674.042084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.042084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.373629 (E_RNA) where: Base-Base interactions energy: -438.568 where: short stacking energy: -186.106 Base-Backbone interact. energy: -0.880 local terms energy: -235.925950 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -680.791977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.791977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.681610 (E_RNA) where: Base-Base interactions energy: -449.454 where: short stacking energy: -185.278 Base-Backbone interact. energy: 0.900 local terms energy: -235.128155 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -62.856 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -625.545826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.545826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.277497 (E_RNA) where: Base-Base interactions energy: -443.673 where: short stacking energy: -196.262 Base-Backbone interact. energy: -0.702 local terms energy: -181.902593 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -56.347 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -615.829144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.829144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.970598 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -177.679 Base-Backbone interact. energy: -0.305 local terms energy: -195.897380 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -622.740883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.740883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.216665 (E_RNA) where: Base-Base interactions energy: -410.533 where: short stacking energy: -172.833 Base-Backbone interact. energy: -1.823 local terms energy: -211.861081 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -55.748 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -598.446092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.446092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.573189 (E_RNA) where: Base-Base interactions energy: -407.434 where: short stacking energy: -168.403 Base-Backbone interact. energy: -1.011 local terms energy: -191.128182 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -831.422083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.422083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.130559 (E_RNA) where: Base-Base interactions energy: -572.199 where: short stacking energy: -244.527 Base-Backbone interact. energy: 2.642 local terms energy: -262.573770 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -73.675 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -810.781098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.781098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.370603 (E_RNA) where: Base-Base interactions energy: -560.181 where: short stacking energy: -239.718 Base-Backbone interact. energy: -0.199 local terms energy: -251.990743 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -56.294 flat angles C4'-P-C4' energy: -50.716 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -72.337 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -798.614646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.614646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.372031 (E_RNA) where: Base-Base interactions energy: -560.606 where: short stacking energy: -234.171 Base-Backbone interact. energy: 2.154 local terms energy: -240.919813 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -73.709 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -670.019332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.019332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.399258 (E_RNA) where: Base-Base interactions energy: -437.331 where: short stacking energy: -189.102 Base-Backbone interact. energy: -0.578 local terms energy: -234.490095 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -57.448 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -686.835344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.835344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.664114 (E_RNA) where: Base-Base interactions energy: -469.672 where: short stacking energy: -206.718 Base-Backbone interact. energy: -0.200 local terms energy: -217.792018 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -63.876 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -656.590566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.590566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.822561 (E_RNA) where: Base-Base interactions energy: -449.243 where: short stacking energy: -184.191 Base-Backbone interact. energy: -0.162 local terms energy: -208.417196 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -57.349 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -633.954772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.954772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.848433 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -192.972 Base-Backbone interact. energy: -0.910 local terms energy: -209.199009 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -60.237 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -662.447605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.447605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.149205 (E_RNA) where: Base-Base interactions energy: -432.509 where: short stacking energy: -188.412 Base-Backbone interact. energy: -0.385 local terms energy: -231.255169 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -69.160 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -617.676670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.676670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.766676 (E_RNA) where: Base-Base interactions energy: -420.466 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.404 local terms energy: -198.896371 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -590.147327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.147327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.129358 (E_RNA) where: Base-Base interactions energy: -414.220 where: short stacking energy: -169.622 Base-Backbone interact. energy: 0.543 local terms energy: -179.452871 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -821.531420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.531420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.463431 (E_RNA) where: Base-Base interactions energy: -562.478 where: short stacking energy: -230.976 Base-Backbone interact. energy: -0.450 local terms energy: -259.535382 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -73.215 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -810.865492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.865492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.328917 (E_RNA) where: Base-Base interactions energy: -538.872 where: short stacking energy: -233.522 Base-Backbone interact. energy: -1.012 local terms energy: -271.445294 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -74.336 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -797.369450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.369450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.623727 (E_RNA) where: Base-Base interactions energy: -549.725 where: short stacking energy: -231.513 Base-Backbone interact. energy: -0.726 local terms energy: -248.172843 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -74.594 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -704.649572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.649572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.295034 (E_RNA) where: Base-Base interactions energy: -462.985 where: short stacking energy: -220.762 Base-Backbone interact. energy: 0.121 local terms energy: -243.431573 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -68.919 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -673.554683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.554683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.098782 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -203.663 Base-Backbone interact. energy: -0.166 local terms energy: -241.165750 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -68.322 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -668.328719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.328719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.614534 (E_RNA) where: Base-Base interactions energy: -457.950 where: short stacking energy: -197.719 Base-Backbone interact. energy: -2.423 local terms energy: -211.241616 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -61.170 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -633.883468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.883468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.630856 (E_RNA) where: Base-Base interactions energy: -415.470 where: short stacking energy: -176.962 Base-Backbone interact. energy: -0.451 local terms energy: -220.709541 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -60.962 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -633.419782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.419782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.061001 (E_RNA) where: Base-Base interactions energy: -449.953 where: short stacking energy: -180.773 Base-Backbone interact. energy: 1.087 local terms energy: -186.195066 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -36.257 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -592.810891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.810891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.874763 (E_RNA) where: Base-Base interactions energy: -401.119 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.657 local terms energy: -194.098615 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -625.191983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.191983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.003633 (E_RNA) where: Base-Base interactions energy: -439.543 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.194 local terms energy: -187.266382 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -803.060572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.060572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.241226 (E_RNA) where: Base-Base interactions energy: -547.601 where: short stacking energy: -232.801 Base-Backbone interact. energy: -0.482 local terms energy: -256.158276 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -74.922 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -796.760390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.760390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.162269 (E_RNA) where: Base-Base interactions energy: -541.314 where: short stacking energy: -235.301 Base-Backbone interact. energy: -0.250 local terms energy: -257.597964 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -73.566 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -783.989421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.989421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.839462 (E_RNA) where: Base-Base interactions energy: -557.598 where: short stacking energy: -233.931 Base-Backbone interact. energy: -1.004 local terms energy: -226.237168 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -70.121 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -688.305160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.305160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.045282 (E_RNA) where: Base-Base interactions energy: -465.732 where: short stacking energy: -209.106 Base-Backbone interact. energy: -0.126 local terms energy: -223.187315 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -62.269 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -671.197064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.197064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.515060 (E_RNA) where: Base-Base interactions energy: -446.543 where: short stacking energy: -195.042 Base-Backbone interact. energy: -1.047 local terms energy: -225.925422 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -61.618 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -649.759241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.759241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.073912 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -196.417 Base-Backbone interact. energy: 0.058 local terms energy: -220.573192 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -63.467 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -646.900111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.900111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.255022 (E_RNA) where: Base-Base interactions energy: -443.971 where: short stacking energy: -181.622 Base-Backbone interact. energy: 0.353 local terms energy: -205.636675 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -616.956484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.956484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.872883 (E_RNA) where: Base-Base interactions energy: -434.478 where: short stacking energy: -192.467 Base-Backbone interact. energy: 0.432 local terms energy: -184.827241 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -59.621 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -600.946107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.946107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.348334 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -175.121 Base-Backbone interact. energy: -0.866 local terms energy: -189.446426 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -583.273956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.273956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.079443 (E_RNA) where: Base-Base interactions energy: -394.036 where: short stacking energy: -173.429 Base-Backbone interact. energy: -0.658 local terms energy: -195.385091 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -826.813872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.813872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.207135 (E_RNA) where: Base-Base interactions energy: -566.663 where: short stacking energy: -249.773 Base-Backbone interact. energy: -0.267 local terms energy: -261.276636 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -75.127 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -808.304678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.304678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.412944 (E_RNA) where: Base-Base interactions energy: -544.855 where: short stacking energy: -237.486 Base-Backbone interact. energy: -0.026 local terms energy: -264.532325 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -79.597 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -783.912380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.912380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.039465 (E_RNA) where: Base-Base interactions energy: -547.334 where: short stacking energy: -228.296 Base-Backbone interact. energy: 0.086 local terms energy: -238.791475 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -71.553 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -684.445932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.445932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.581282 (E_RNA) where: Base-Base interactions energy: -458.073 where: short stacking energy: -205.601 Base-Backbone interact. energy: -0.446 local terms energy: -228.062312 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -62.326 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -661.972396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.972396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.172694 (E_RNA) where: Base-Base interactions energy: -440.480 where: short stacking energy: -190.953 Base-Backbone interact. energy: 0.168 local terms energy: -222.861526 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -55.668 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -669.179259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.179259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.437600 (E_RNA) where: Base-Base interactions energy: -461.942 where: short stacking energy: -215.790 Base-Backbone interact. energy: 1.871 local terms energy: -211.366050 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -60.818 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -671.013707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.013707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.314945 (E_RNA) where: Base-Base interactions energy: -458.878 where: short stacking energy: -188.333 Base-Backbone interact. energy: -1.437 local terms energy: -211.999946 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -56.012 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -620.484243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.484243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.430426 (E_RNA) where: Base-Base interactions energy: -426.976 where: short stacking energy: -179.485 Base-Backbone interact. energy: 1.270 local terms energy: -195.724519 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -52.672 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -608.392027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.392027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.151769 (E_RNA) where: Base-Base interactions energy: -422.129 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.698 local terms energy: -187.324569 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -584.716196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.716196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.332263 (E_RNA) where: Base-Base interactions energy: -403.897 where: short stacking energy: -174.547 Base-Backbone interact. energy: 1.014 local terms energy: -183.449224 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -827.982606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.982606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.479169 (E_RNA) where: Base-Base interactions energy: -579.564 where: short stacking energy: -233.320 Base-Backbone interact. energy: -0.225 local terms energy: -248.689952 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -77.900 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -805.940246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.940246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.232399 (E_RNA) where: Base-Base interactions energy: -551.808 where: short stacking energy: -231.724 Base-Backbone interact. energy: -1.497 local terms energy: -253.927098 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -80.119 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -779.685685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.685685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.567363 (E_RNA) where: Base-Base interactions energy: -545.036 where: short stacking energy: -236.719 Base-Backbone interact. energy: -0.140 local terms energy: -235.391756 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -56.340 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -73.755 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -693.406090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.406090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.753618 (E_RNA) where: Base-Base interactions energy: -468.454 where: short stacking energy: -199.754 Base-Backbone interact. energy: -0.571 local terms energy: -226.728779 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -57.013 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -668.660784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.660784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.825186 (E_RNA) where: Base-Base interactions energy: -438.292 where: short stacking energy: -192.724 Base-Backbone interact. energy: -0.139 local terms energy: -231.394236 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -61.123 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -675.401811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.401811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.730809 (E_RNA) where: Base-Base interactions energy: -467.691 where: short stacking energy: -190.142 Base-Backbone interact. energy: -1.519 local terms energy: -208.520853 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -59.285 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -631.069751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.069751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.077364 (E_RNA) where: Base-Base interactions energy: -423.430 where: short stacking energy: -183.216 Base-Backbone interact. energy: 0.816 local terms energy: -210.463415 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -43.628 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -56.251 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -634.354406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.354406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.872309 (E_RNA) where: Base-Base interactions energy: -436.719 where: short stacking energy: -183.956 Base-Backbone interact. energy: -0.236 local terms energy: -200.917364 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -620.699166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.699166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.701958 (E_RNA) where: Base-Base interactions energy: -406.314 where: short stacking energy: -175.240 Base-Backbone interact. energy: -1.058 local terms energy: -215.329788 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -54.534 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -606.227716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.227716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.973888 (E_RNA) where: Base-Base interactions energy: -419.267 where: short stacking energy: -180.740 Base-Backbone interact. energy: 0.948 local terms energy: -189.654169 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -830.328923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.328923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.922717 (E_RNA) where: Base-Base interactions energy: -565.881 where: short stacking energy: -234.515 Base-Backbone interact. energy: -0.422 local terms energy: -264.620367 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -80.616 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -802.874822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.874822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.767909 (E_RNA) where: Base-Base interactions energy: -556.119 where: short stacking energy: -258.881 Base-Backbone interact. energy: -0.475 local terms energy: -247.173761 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -76.921 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -786.641590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.641590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.640175 (E_RNA) where: Base-Base interactions energy: -536.704 where: short stacking energy: -223.860 Base-Backbone interact. energy: -0.736 local terms energy: -251.200315 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -71.154 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -696.020261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.020261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.665417 (E_RNA) where: Base-Base interactions energy: -472.751 where: short stacking energy: -195.539 Base-Backbone interact. energy: 1.358 local terms energy: -226.271832 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -714.084148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.084148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.209641 (E_RNA) where: Base-Base interactions energy: -484.427 where: short stacking energy: -202.063 Base-Backbone interact. energy: -0.572 local terms energy: -231.210840 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -61.738 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -671.744198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.744198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.438363 (E_RNA) where: Base-Base interactions energy: -434.621 where: short stacking energy: -200.832 Base-Backbone interact. energy: -0.091 local terms energy: -238.726981 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -63.193 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -632.224719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.224719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.014625 (E_RNA) where: Base-Base interactions energy: -430.808 where: short stacking energy: -189.746 Base-Backbone interact. energy: -0.376 local terms energy: -204.830896 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -616.482286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.482286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.593751 (E_RNA) where: Base-Base interactions energy: -416.666 where: short stacking energy: -178.974 Base-Backbone interact. energy: -0.354 local terms energy: -202.574189 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -57.462 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -597.481490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.481490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.715618 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -173.766 Base-Backbone interact. energy: -0.172 local terms energy: -183.968546 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -582.732961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.732961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.573242 (E_RNA) where: Base-Base interactions energy: -395.383 where: short stacking energy: -163.816 Base-Backbone interact. energy: 0.469 local terms energy: -190.659227 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -813.739398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.739398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.642019 (E_RNA) where: Base-Base interactions energy: -555.347 where: short stacking energy: -241.000 Base-Backbone interact. energy: -1.328 local terms energy: -257.967544 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -77.349 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -803.579743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.579743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.992840 (E_RNA) where: Base-Base interactions energy: -547.054 where: short stacking energy: -233.501 Base-Backbone interact. energy: -0.850 local terms energy: -257.088667 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -74.380 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -792.451073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.451073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.274313 (E_RNA) where: Base-Base interactions energy: -545.030 where: short stacking energy: -231.115 Base-Backbone interact. energy: -0.889 local terms energy: -248.355769 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -55.765 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -70.939 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -704.949090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.949090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.345660 (E_RNA) where: Base-Base interactions energy: -469.573 where: short stacking energy: -202.308 Base-Backbone interact. energy: -0.611 local terms energy: -236.161698 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -60.403 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -703.045698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.045698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.132710 (E_RNA) where: Base-Base interactions energy: -470.277 where: short stacking energy: -197.063 Base-Backbone interact. energy: -1.217 local terms energy: -233.638391 where: bonds (distance) C4'-P energy: -52.540 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -61.769 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -676.078280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.078280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.855790 (E_RNA) where: Base-Base interactions energy: -453.187 where: short stacking energy: -207.327 Base-Backbone interact. energy: -1.182 local terms energy: -224.486438 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -62.804 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -637.920107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.920107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.577751 (E_RNA) where: Base-Base interactions energy: -431.295 where: short stacking energy: -177.118 Base-Backbone interact. energy: 0.384 local terms energy: -207.666023 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -616.098696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.098696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.755635 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -173.256 Base-Backbone interact. energy: 1.153 local terms energy: -205.834910 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -595.784571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.784571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.484447 (E_RNA) where: Base-Base interactions energy: -403.912 where: short stacking energy: -176.858 Base-Backbone interact. energy: -1.133 local terms energy: -193.439097 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -53.312 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -605.352832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.352832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.098076 (E_RNA) where: Base-Base interactions energy: -413.625 where: short stacking energy: -177.820 Base-Backbone interact. energy: -0.798 local terms energy: -192.675210 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -809.941007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.941007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.410230 (E_RNA) where: Base-Base interactions energy: -557.425 where: short stacking energy: -230.089 Base-Backbone interact. energy: -0.306 local terms energy: -253.678495 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -75.419 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -810.020079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.020079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.982661 (E_RNA) where: Base-Base interactions energy: -554.411 where: short stacking energy: -237.278 Base-Backbone interact. energy: -1.030 local terms energy: -256.541790 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -73.981 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -797.987433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.987433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.109138 (E_RNA) where: Base-Base interactions energy: -550.186 where: short stacking energy: -231.618 Base-Backbone interact. energy: -1.106 local terms energy: -248.817105 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -75.816 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -704.014344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.014344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.943106 (E_RNA) where: Base-Base interactions energy: -479.176 where: short stacking energy: -208.640 Base-Backbone interact. energy: -0.561 local terms energy: -227.206631 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -685.119378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.119378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.453735 (E_RNA) where: Base-Base interactions energy: -452.387 where: short stacking energy: -186.209 Base-Backbone interact. energy: -0.538 local terms energy: -233.528435 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -63.739 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -706.318941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.318941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.922411 (E_RNA) where: Base-Base interactions energy: -482.152 where: short stacking energy: -193.047 Base-Backbone interact. energy: -0.068 local terms energy: -224.703285 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -63.269 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -651.723044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.723044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.376974 (E_RNA) where: Base-Base interactions energy: -427.664 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.232 local terms energy: -224.480667 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -622.438792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.438792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.703162 (E_RNA) where: Base-Base interactions energy: -409.789 where: short stacking energy: -186.614 Base-Backbone interact. energy: 0.402 local terms energy: -214.316245 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -598.323305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.323305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.539160 (E_RNA) where: Base-Base interactions energy: -389.055 where: short stacking energy: -177.400 Base-Backbone interact. energy: -0.228 local terms energy: -210.255904 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -590.718030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.718030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.491628 (E_RNA) where: Base-Base interactions energy: -396.774 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.843 local terms energy: -195.874509 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -825.830024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.830024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.393713 (E_RNA) where: Base-Base interactions energy: -574.453 where: short stacking energy: -243.493 Base-Backbone interact. energy: -0.072 local terms energy: -251.868784 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -54.438 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -76.560 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -813.081799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.081799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.469258 (E_RNA) where: Base-Base interactions energy: -548.482 where: short stacking energy: -232.645 Base-Backbone interact. energy: -0.984 local terms energy: -266.002492 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -56.432 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -80.723 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -785.619150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.619150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.639423 (E_RNA) where: Base-Base interactions energy: -536.180 where: short stacking energy: -220.859 Base-Backbone interact. energy: -0.667 local terms energy: -251.792430 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -73.627 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -709.013489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.013489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.548827 (E_RNA) where: Base-Base interactions energy: -490.295 where: short stacking energy: -198.817 Base-Backbone interact. energy: 1.072 local terms energy: -220.325171 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -62.378 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -703.669213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.669213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.506960 (E_RNA) where: Base-Base interactions energy: -488.456 where: short stacking energy: -201.772 Base-Backbone interact. energy: -1.448 local terms energy: -214.603660 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -59.389 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -683.487169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.487169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.134217 (E_RNA) where: Base-Base interactions energy: -476.509 where: short stacking energy: -200.938 Base-Backbone interact. energy: -0.651 local terms energy: -208.974333 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -60.621 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -652.239963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.239963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.333692 (E_RNA) where: Base-Base interactions energy: -429.335 where: short stacking energy: -186.824 Base-Backbone interact. energy: -0.292 local terms energy: -223.707327 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -58.903 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -617.822847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.822847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.517029 (E_RNA) where: Base-Base interactions energy: -433.166 where: short stacking energy: -180.349 Base-Backbone interact. energy: -0.440 local terms energy: -185.910776 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -58.307 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -599.114017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.114017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.119678 (E_RNA) where: Base-Base interactions energy: -397.840 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.473 local terms energy: -203.806724 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -598.995689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.995689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.283937 (E_RNA) where: Base-Base interactions energy: -411.176 where: short stacking energy: -166.044 Base-Backbone interact. energy: 1.778 local terms energy: -191.886506 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -820.528173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.528173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.092517 (E_RNA) where: Base-Base interactions energy: -559.494 where: short stacking energy: -237.744 Base-Backbone interact. energy: -0.570 local terms energy: -261.029016 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -77.701 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -803.779165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.779165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.063512 (E_RNA) where: Base-Base interactions energy: -562.868 where: short stacking energy: -232.510 Base-Backbone interact. energy: -0.290 local terms energy: -241.905143 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -69.936 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -806.976316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.976316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.241014 (E_RNA) where: Base-Base interactions energy: -559.615 where: short stacking energy: -242.008 Base-Backbone interact. energy: -1.612 local terms energy: -248.014112 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -76.960 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -734.043989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.043989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.272180 (E_RNA) where: Base-Base interactions energy: -502.387 where: short stacking energy: -225.169 Base-Backbone interact. energy: 0.280 local terms energy: -233.165177 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -73.150 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -718.013548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.013548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.946992 (E_RNA) where: Base-Base interactions energy: -490.863 where: short stacking energy: -198.408 Base-Backbone interact. energy: -1.486 local terms energy: -227.598367 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -700.496548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.496548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.471743 (E_RNA) where: Base-Base interactions energy: -490.724 where: short stacking energy: -204.395 Base-Backbone interact. energy: -0.195 local terms energy: -211.553249 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -59.906 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -643.815477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.815477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.120618 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -195.053 Base-Backbone interact. energy: 1.396 local terms energy: -221.259375 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -59.252 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -626.988046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.988046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.594663 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -184.696 Base-Backbone interact. energy: 0.046 local terms energy: -207.135913 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -596.425458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.425458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253434 (E_RNA) where: Base-Base interactions energy: -395.335 where: short stacking energy: -169.806 Base-Backbone interact. energy: -1.286 local terms energy: -203.632181 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -608.910684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.910684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.379910 (E_RNA) where: Base-Base interactions energy: -415.225 where: short stacking energy: -180.878 Base-Backbone interact. energy: -1.215 local terms energy: -197.940783 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -800.334095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.334095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.506511 (E_RNA) where: Base-Base interactions energy: -550.487 where: short stacking energy: -241.850 Base-Backbone interact. energy: -0.184 local terms energy: -250.835938 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -72.443 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -799.856464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.856464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.664970 (E_RNA) where: Base-Base interactions energy: -548.701 where: short stacking energy: -231.467 Base-Backbone interact. energy: -0.570 local terms energy: -252.393912 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -774.126403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.126403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.753314 (E_RNA) where: Base-Base interactions energy: -530.297 where: short stacking energy: -237.006 Base-Backbone interact. energy: -0.761 local terms energy: -245.695225 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -693.330752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.330752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.450380 (E_RNA) where: Base-Base interactions energy: -469.729 where: short stacking energy: -207.680 Base-Backbone interact. energy: 0.022 local terms energy: -224.742957 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -61.109 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -693.350232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.350232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.233734 (E_RNA) where: Base-Base interactions energy: -467.382 where: short stacking energy: -192.448 Base-Backbone interact. energy: -1.025 local terms energy: -226.826625 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -60.432 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -667.926486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.926486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.265089 (E_RNA) where: Base-Base interactions energy: -452.680 where: short stacking energy: -188.090 Base-Backbone interact. energy: -0.322 local terms energy: -218.262841 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -64.459 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -639.222599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.222599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.340030 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -186.019 Base-Backbone interact. energy: -1.489 local terms energy: -216.692203 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -55.913 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -624.865769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.865769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.334431 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -177.275 Base-Backbone interact. energy: -1.286 local terms energy: -206.751896 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -622.327001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.327001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.086818 (E_RNA) where: Base-Base interactions energy: -418.861 where: short stacking energy: -182.229 Base-Backbone interact. energy: -0.424 local terms energy: -206.802397 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -592.736013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.736013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.948708 (E_RNA) where: Base-Base interactions energy: -403.343 where: short stacking energy: -172.591 Base-Backbone interact. energy: 0.651 local terms energy: -193.256816 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -54.342 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -810.335098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.335098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.357163 (E_RNA) where: Base-Base interactions energy: -553.681 where: short stacking energy: -238.415 Base-Backbone interact. energy: -1.356 local terms energy: -256.320283 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -74.281 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -795.655033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.655033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.799066 (E_RNA) where: Base-Base interactions energy: -542.119 where: short stacking energy: -231.597 Base-Backbone interact. energy: -0.679 local terms energy: -254.001582 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -76.820 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -793.864591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.864591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.515763 (E_RNA) where: Base-Base interactions energy: -546.807 where: short stacking energy: -224.795 Base-Backbone interact. energy: -0.443 local terms energy: -248.266486 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -74.635 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -718.500155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.500155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.972217 (E_RNA) where: Base-Base interactions energy: -496.520 where: short stacking energy: -207.163 Base-Backbone interact. energy: -0.480 local terms energy: -222.972435 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -63.752 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -715.930926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.930926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.733175 (E_RNA) where: Base-Base interactions energy: -483.418 where: short stacking energy: -208.487 Base-Backbone interact. energy: -0.950 local terms energy: -234.364583 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -65.373 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -706.420190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.420190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.696342 (E_RNA) where: Base-Base interactions energy: -504.329 where: short stacking energy: -215.001 Base-Backbone interact. energy: -0.754 local terms energy: -202.612574 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -72.954 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -646.160592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.160592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.069456 (E_RNA) where: Base-Base interactions energy: -444.785 where: short stacking energy: -175.732 Base-Backbone interact. energy: -1.157 local terms energy: -204.127150 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -641.586933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.586933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.812260 (E_RNA) where: Base-Base interactions energy: -434.130 where: short stacking energy: -204.684 Base-Backbone interact. energy: 0.092 local terms energy: -209.774143 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -618.293980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.293980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.931167 (E_RNA) where: Base-Base interactions energy: -401.924 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.730 local terms energy: -219.276728 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -573.815529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.815529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.447631 (E_RNA) where: Base-Base interactions energy: -384.639 where: short stacking energy: -165.572 Base-Backbone interact. energy: 1.620 local terms energy: -196.428502 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -52.573 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -830.421232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.421232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.252380 (E_RNA) where: Base-Base interactions energy: -588.241 where: short stacking energy: -255.441 Base-Backbone interact. energy: -1.443 local terms energy: -241.568535 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -77.395 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -798.861615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.861615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.712278 (E_RNA) where: Base-Base interactions energy: -557.896 where: short stacking energy: -228.955 Base-Backbone interact. energy: -1.191 local terms energy: -240.625312 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -75.936 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -796.091961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.091961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.355920 (E_RNA) where: Base-Base interactions energy: -534.731 where: short stacking energy: -221.531 Base-Backbone interact. energy: -0.326 local terms energy: -262.298891 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -75.324 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -700.456226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.456226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.096255 (E_RNA) where: Base-Base interactions energy: -475.555 where: short stacking energy: -206.541 Base-Backbone interact. energy: -0.357 local terms energy: -227.184252 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -63.085 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -754.858431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.858431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.809330 (E_RNA) where: Base-Base interactions energy: -522.717 where: short stacking energy: -216.276 Base-Backbone interact. energy: -0.062 local terms energy: -234.030238 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -51.770 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -70.455 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -694.630021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.630021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.697735 (E_RNA) where: Base-Base interactions energy: -457.181 where: short stacking energy: -201.660 Base-Backbone interact. energy: -0.850 local terms energy: -239.666888 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -67.927 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -632.401891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.401891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.274539 (E_RNA) where: Base-Base interactions energy: -424.265 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.270 local terms energy: -208.739623 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -626.541107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.541107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.000220 (E_RNA) where: Base-Base interactions energy: -421.548 where: short stacking energy: -173.508 Base-Backbone interact. energy: -0.536 local terms energy: -205.916711 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -53.952 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -602.202375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.202375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.706687 (E_RNA) where: Base-Base interactions energy: -407.362 where: short stacking energy: -167.354 Base-Backbone interact. energy: 3.668 local terms energy: -200.012006 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -569.157448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.157448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.325728 (E_RNA) where: Base-Base interactions energy: -405.375 where: short stacking energy: -165.521 Base-Backbone interact. energy: 6.506 local terms energy: -171.456925 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -819.239598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.239598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.048274 (E_RNA) where: Base-Base interactions energy: -570.881 where: short stacking energy: -238.696 Base-Backbone interact. energy: -1.055 local terms energy: -249.112853 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -70.516 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -822.019571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.019571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.867720 (E_RNA) where: Base-Base interactions energy: -565.439 where: short stacking energy: -230.933 Base-Backbone interact. energy: -0.506 local terms energy: -258.922658 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -71.324 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -778.441587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.441587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.088886 (E_RNA) where: Base-Base interactions energy: -532.431 where: short stacking energy: -220.538 Base-Backbone interact. energy: 0.096 local terms energy: -246.754022 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -74.094 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -707.086493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.086493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.446233 (E_RNA) where: Base-Base interactions energy: -462.385 where: short stacking energy: -229.640 Base-Backbone interact. energy: 0.146 local terms energy: -246.207029 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -70.506 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -742.032250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.032250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.972029 (E_RNA) where: Base-Base interactions energy: -507.491 where: short stacking energy: -221.442 Base-Backbone interact. energy: -1.087 local terms energy: -235.394582 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -70.022 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -680.481248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.481248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.128466 (E_RNA) where: Base-Base interactions energy: -474.683 where: short stacking energy: -203.774 Base-Backbone interact. energy: 1.126 local terms energy: -208.571428 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -56.785 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -638.368288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.368288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.051081 (E_RNA) where: Base-Base interactions energy: -425.561 where: short stacking energy: -180.695 Base-Backbone interact. energy: -1.525 local terms energy: -211.965134 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -54.868 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -610.827975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.827975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.909703 (E_RNA) where: Base-Base interactions energy: -421.575 where: short stacking energy: -184.973 Base-Backbone interact. energy: -0.897 local terms energy: -190.437153 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -601.374769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.374769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.842751 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.903 local terms energy: -196.960819 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -47.071 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -593.238859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.238859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.275193 (E_RNA) where: Base-Base interactions energy: -411.184 where: short stacking energy: -168.296 Base-Backbone interact. energy: 0.914 local terms energy: -185.004385 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -816.274358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.274358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.806896 (E_RNA) where: Base-Base interactions energy: -552.610 where: short stacking energy: -244.214 Base-Backbone interact. energy: 0.892 local terms energy: -266.088753 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -807.250118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.250118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.783275 (E_RNA) where: Base-Base interactions energy: -553.181 where: short stacking energy: -231.240 Base-Backbone interact. energy: -0.471 local terms energy: -256.130851 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -71.409 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -785.484134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.484134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.600601 (E_RNA) where: Base-Base interactions energy: -542.693 where: short stacking energy: -229.395 Base-Backbone interact. energy: -0.489 local terms energy: -244.418899 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -71.104 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -753.477196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.477196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.804717 (E_RNA) where: Base-Base interactions energy: -523.136 where: short stacking energy: -219.925 Base-Backbone interact. energy: 2.058 local terms energy: -235.726369 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -64.425 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -689.796178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.796178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.714389 (E_RNA) where: Base-Base interactions energy: -465.923 where: short stacking energy: -210.882 Base-Backbone interact. energy: 1.734 local terms energy: -226.525977 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -58.939 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -661.743134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.743134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.743454 (E_RNA) where: Base-Base interactions energy: -442.607 where: short stacking energy: -185.211 Base-Backbone interact. energy: -0.472 local terms energy: -219.664411 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -58.874 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -643.398594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.398594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.205273 (E_RNA) where: Base-Base interactions energy: -424.155 where: short stacking energy: -186.241 Base-Backbone interact. energy: -0.736 local terms energy: -219.314648 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -57.565 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -639.472342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.472342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.295317 (E_RNA) where: Base-Base interactions energy: -418.350 where: short stacking energy: -177.905 Base-Backbone interact. energy: -1.099 local terms energy: -221.845779 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -58.991 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -611.553925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.553925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.030718 (E_RNA) where: Base-Base interactions energy: -413.362 where: short stacking energy: -177.425 Base-Backbone interact. energy: -0.082 local terms energy: -199.586330 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -579.197444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.197444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.327467 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -158.481 Base-Backbone interact. energy: 0.819 local terms energy: -164.336806 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -822.169039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.169039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.943197 (E_RNA) where: Base-Base interactions energy: -565.350 where: short stacking energy: -242.118 Base-Backbone interact. energy: -0.188 local terms energy: -259.404578 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -75.191 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -795.928517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.928517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.784134 (E_RNA) where: Base-Base interactions energy: -554.398 where: short stacking energy: -237.925 Base-Backbone interact. energy: -0.795 local terms energy: -241.591816 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -69.605 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -776.525002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.525002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.581971 (E_RNA) where: Base-Base interactions energy: -533.336 where: short stacking energy: -226.872 Base-Backbone interact. energy: -0.964 local terms energy: -243.282685 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -70.714 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -760.639263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.639263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.816982 (E_RNA) where: Base-Base interactions energy: -508.223 where: short stacking energy: -225.887 Base-Backbone interact. energy: -0.131 local terms energy: -254.463067 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -72.829 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -672.456016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.456016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.467124 (E_RNA) where: Base-Base interactions energy: -440.643 where: short stacking energy: -193.861 Base-Backbone interact. energy: -1.704 local terms energy: -232.119872 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -61.262 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -640.002212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.002212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.800912 (E_RNA) where: Base-Base interactions energy: -430.071 where: short stacking energy: -182.603 Base-Backbone interact. energy: -1.367 local terms energy: -211.362777 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -56.864 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -635.338099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.338099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.025137 (E_RNA) where: Base-Base interactions energy: -418.891 where: short stacking energy: -187.656 Base-Backbone interact. energy: -1.039 local terms energy: -217.095973 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -60.340 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -616.743603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.743603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.738819 (E_RNA) where: Base-Base interactions energy: -395.428 where: short stacking energy: -169.465 Base-Backbone interact. energy: -1.082 local terms energy: -222.229726 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -617.593008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.593008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.098142 (E_RNA) where: Base-Base interactions energy: -400.305 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.245 local terms energy: -218.547446 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -586.343275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.343275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.666853 (E_RNA) where: Base-Base interactions energy: -400.029 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.705 local terms energy: -188.932170 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -814.017003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.017003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.907796 (E_RNA) where: Base-Base interactions energy: -563.036 where: short stacking energy: -248.869 Base-Backbone interact. energy: 0.336 local terms energy: -252.208007 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -72.709 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -779.112951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.112951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.962265 (E_RNA) where: Base-Base interactions energy: -530.810 where: short stacking energy: -236.249 Base-Backbone interact. energy: -0.891 local terms energy: -248.261111 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -68.586 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -796.876578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.876578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.757161 (E_RNA) where: Base-Base interactions energy: -539.195 where: short stacking energy: -227.969 Base-Backbone interact. energy: -0.074 local terms energy: -258.488604 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -780.075984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.075984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.252687 (E_RNA) where: Base-Base interactions energy: -542.524 where: short stacking energy: -224.051 Base-Backbone interact. energy: 0.087 local terms energy: -239.815938 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -76.515 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -685.674977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.674977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.662863 (E_RNA) where: Base-Base interactions energy: -467.833 where: short stacking energy: -211.344 Base-Backbone interact. energy: -0.583 local terms energy: -219.246900 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -63.802 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -694.410749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.410749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.612841 (E_RNA) where: Base-Base interactions energy: -472.177 where: short stacking energy: -191.972 Base-Backbone interact. energy: -1.301 local terms energy: -222.135230 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -60.242 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -644.502542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.502542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.290655 (E_RNA) where: Base-Base interactions energy: -429.438 where: short stacking energy: -190.791 Base-Backbone interact. energy: -0.431 local terms energy: -216.421072 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -58.916 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -613.434242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.434242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.044805 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -177.726 Base-Backbone interact. energy: 0.630 local terms energy: -202.037472 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -621.164651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.164651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.647622 (E_RNA) where: Base-Base interactions energy: -420.659 where: short stacking energy: -194.762 Base-Backbone interact. energy: -0.799 local terms energy: -201.189769 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -592.129657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.129657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.133087 (E_RNA) where: Base-Base interactions energy: -396.524 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.896 local terms energy: -195.713308 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -796.349922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.349922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.824348 (E_RNA) where: Base-Base interactions energy: -541.741 where: short stacking energy: -219.395 Base-Backbone interact. energy: -2.043 local terms energy: -255.040761 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -68.634 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -778.704508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.704508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.275489 (E_RNA) where: Base-Base interactions energy: -539.576 where: short stacking energy: -228.525 Base-Backbone interact. energy: -2.902 local terms energy: -237.797171 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -64.325 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -789.897317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.897317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.210045 (E_RNA) where: Base-Base interactions energy: -539.024 where: short stacking energy: -211.451 Base-Backbone interact. energy: -1.371 local terms energy: -249.814764 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -70.345 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -763.435930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.435930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.916145 (E_RNA) where: Base-Base interactions energy: -530.297 where: short stacking energy: -224.059 Base-Backbone interact. energy: -2.209 local terms energy: -233.409847 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -67.700 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -684.485604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.485604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.707692 (E_RNA) where: Base-Base interactions energy: -472.178 where: short stacking energy: -201.205 Base-Backbone interact. energy: 0.684 local terms energy: -216.213417 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -63.688 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -667.266604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.266604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.207036 (E_RNA) where: Base-Base interactions energy: -451.886 where: short stacking energy: -180.854 Base-Backbone interact. energy: -0.578 local terms energy: -215.742364 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -64.515 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -636.632342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.632342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.331960 (E_RNA) where: Base-Base interactions energy: -423.007 where: short stacking energy: -181.532 Base-Backbone interact. energy: -0.941 local terms energy: -213.384088 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -622.039771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.039771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.806945 (E_RNA) where: Base-Base interactions energy: -410.814 where: short stacking energy: -163.636 Base-Backbone interact. energy: 0.509 local terms energy: -214.502399 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -54.048 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -607.163104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.163104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.263318 (E_RNA) where: Base-Base interactions energy: -404.519 where: short stacking energy: -176.632 Base-Backbone interact. energy: -0.637 local terms energy: -205.107288 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -61.211 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -588.539574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.539574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.793214 (E_RNA) where: Base-Base interactions energy: -402.193 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.343 local terms energy: -189.257476 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -791.373698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.373698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.064518 (E_RNA) where: Base-Base interactions energy: -541.977 where: short stacking energy: -222.354 Base-Backbone interact. energy: -0.829 local terms energy: -250.258506 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -69.950 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -814.841703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.841703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.384766 (E_RNA) where: Base-Base interactions energy: -570.026 where: short stacking energy: -234.517 Base-Backbone interact. energy: -0.233 local terms energy: -246.125871 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -73.909 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -777.550815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.550815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.779723 (E_RNA) where: Base-Base interactions energy: -527.938 where: short stacking energy: -223.832 Base-Backbone interact. energy: -1.165 local terms energy: -250.675927 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -55.566 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -65.962 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -760.564043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.564043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.894186 (E_RNA) where: Base-Base interactions energy: -518.771 where: short stacking energy: -219.398 Base-Backbone interact. energy: -0.339 local terms energy: -242.783594 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -66.076 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -714.263459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.263459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.085266 (E_RNA) where: Base-Base interactions energy: -469.508 where: short stacking energy: -204.188 Base-Backbone interact. energy: 0.550 local terms energy: -247.127314 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -64.433 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -636.561273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.561273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.145798 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -189.753 Base-Backbone interact. energy: 0.656 local terms energy: -211.025285 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -61.133 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -665.552544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.552544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.766416 (E_RNA) where: Base-Base interactions energy: -443.684 where: short stacking energy: -206.919 Base-Backbone interact. energy: -0.375 local terms energy: -223.707950 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -67.323 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -629.049194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.049194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.620676 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -177.092 Base-Backbone interact. energy: 0.336 local terms energy: -200.221217 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -54.153 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -611.326023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.326023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.894885 (E_RNA) where: Base-Base interactions energy: -424.152 where: short stacking energy: -182.952 Base-Backbone interact. energy: -0.823 local terms energy: -189.920018 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -600.408255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.408255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.337038 (E_RNA) where: Base-Base interactions energy: -391.635 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.709 local terms energy: -209.992952 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -792.501543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.501543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.475267 (E_RNA) where: Base-Base interactions energy: -534.985 where: short stacking energy: -229.563 Base-Backbone interact. energy: -1.474 local terms energy: -257.015945 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -76.177 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -802.142954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.142954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.246694 (E_RNA) where: Base-Base interactions energy: -554.850 where: short stacking energy: -234.097 Base-Backbone interact. energy: -0.578 local terms energy: -249.818772 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -71.070 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -787.076299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.076299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.006338 (E_RNA) where: Base-Base interactions energy: -545.313 where: short stacking energy: -225.188 Base-Backbone interact. energy: -0.645 local terms energy: -244.048772 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -755.443978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.443978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.594585 (E_RNA) where: Base-Base interactions energy: -530.954 where: short stacking energy: -206.194 Base-Backbone interact. energy: -0.880 local terms energy: -224.760971 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -64.252 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -695.754451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.754451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.392768 (E_RNA) where: Base-Base interactions energy: -486.621 where: short stacking energy: -223.076 Base-Backbone interact. energy: -0.457 local terms energy: -213.314605 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -65.792 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -638.230683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.230683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.587390 (E_RNA) where: Base-Base interactions energy: -419.797 where: short stacking energy: -198.876 Base-Backbone interact. energy: -0.181 local terms energy: -220.609412 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -62.257 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -645.614090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.614090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.142187 (E_RNA) where: Base-Base interactions energy: -442.576 where: short stacking energy: -188.784 Base-Backbone interact. energy: 0.757 local terms energy: -206.322437 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -638.421255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.421255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.985874 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -193.205 Base-Backbone interact. energy: -0.020 local terms energy: -207.382138 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -618.231356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.231356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.086725 (E_RNA) where: Base-Base interactions energy: -429.431 where: short stacking energy: -178.770 Base-Backbone interact. energy: -0.865 local terms energy: -188.789894 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -585.420489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.420489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.985833 (E_RNA) where: Base-Base interactions energy: -398.883 where: short stacking energy: -175.472 Base-Backbone interact. energy: -0.623 local terms energy: -187.480070 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -806.057022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.057022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.973117 (E_RNA) where: Base-Base interactions energy: -555.657 where: short stacking energy: -231.919 Base-Backbone interact. energy: -1.102 local terms energy: -250.214467 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -56.833 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -67.326 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -806.936734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.936734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.191727 (E_RNA) where: Base-Base interactions energy: -547.820 where: short stacking energy: -235.840 Base-Backbone interact. energy: -1.328 local terms energy: -259.043436 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -73.063 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -793.782493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.782493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.240581 (E_RNA) where: Base-Base interactions energy: -552.477 where: short stacking energy: -233.062 Base-Backbone interact. energy: -0.246 local terms energy: -242.517101 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -75.207 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -762.530946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.530946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.046156 (E_RNA) where: Base-Base interactions energy: -522.178 where: short stacking energy: -218.448 Base-Backbone interact. energy: -0.374 local terms energy: -240.494412 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -69.324 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -669.498229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.498229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.749480 (E_RNA) where: Base-Base interactions energy: -446.755 where: short stacking energy: -192.803 Base-Backbone interact. energy: 2.720 local terms energy: -226.714484 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -58.139 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -653.654471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.654471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.575312 (E_RNA) where: Base-Base interactions energy: -430.149 where: short stacking energy: -202.233 Base-Backbone interact. energy: -1.352 local terms energy: -224.073931 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -64.042 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -645.113417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.113417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.174026 (E_RNA) where: Base-Base interactions energy: -420.363 where: short stacking energy: -184.799 Base-Backbone interact. energy: -0.438 local terms energy: -225.372461 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -53.322 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -650.812496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.812496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.079752 (E_RNA) where: Base-Base interactions energy: -434.611 where: short stacking energy: -178.357 Base-Backbone interact. energy: -0.110 local terms energy: -217.358451 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -609.939222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.939222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.724168 (E_RNA) where: Base-Base interactions energy: -417.753 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.416 local terms energy: -193.554640 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -588.669179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.669179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.511605 (E_RNA) where: Base-Base interactions energy: -410.036 where: short stacking energy: -182.225 Base-Backbone interact. energy: 0.463 local terms energy: -179.939091 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -817.724750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.724750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.552360 (E_RNA) where: Base-Base interactions energy: -549.006 where: short stacking energy: -225.252 Base-Backbone interact. energy: -0.290 local terms energy: -270.255639 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -77.214 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -806.453530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.453530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.956339 (E_RNA) where: Base-Base interactions energy: -557.010 where: short stacking energy: -222.651 Base-Backbone interact. energy: 1.017 local terms energy: -252.963282 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -73.129 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -785.976216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.976216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.573001 (E_RNA) where: Base-Base interactions energy: -552.327 where: short stacking energy: -219.058 Base-Backbone interact. energy: 1.537 local terms energy: -235.783172 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -69.080 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -768.902674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.902674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.840867 (E_RNA) where: Base-Base interactions energy: -527.046 where: short stacking energy: -220.406 Base-Backbone interact. energy: -0.149 local terms energy: -242.645535 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -44.427 tors. eta vs tors. theta energy: -67.661 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -693.594437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.594437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.844119 (E_RNA) where: Base-Base interactions energy: -480.657 where: short stacking energy: -194.801 Base-Backbone interact. energy: 0.402 local terms energy: -214.588828 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -54.566 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -647.244185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.244185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.674953 (E_RNA) where: Base-Base interactions energy: -445.364 where: short stacking energy: -190.025 Base-Backbone interact. energy: -1.450 local terms energy: -201.861101 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -656.155820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.155820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.701900 (E_RNA) where: Base-Base interactions energy: -449.855 where: short stacking energy: -179.205 Base-Backbone interact. energy: -0.919 local terms energy: -205.928314 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -625.054983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.054983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.268961 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -176.195 Base-Backbone interact. energy: -0.319 local terms energy: -202.023531 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -617.206947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.206947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.288998 (E_RNA) where: Base-Base interactions energy: -410.652 where: short stacking energy: -176.108 Base-Backbone interact. energy: -0.674 local terms energy: -206.963238 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -53.464 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -580.039811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.039811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.334407 (E_RNA) where: Base-Base interactions energy: -390.724 where: short stacking energy: -160.502 Base-Backbone interact. energy: 3.292 local terms energy: -193.903221 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -803.267238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.267238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.337431 (E_RNA) where: Base-Base interactions energy: -548.629 where: short stacking energy: -238.317 Base-Backbone interact. energy: 0.527 local terms energy: -256.235361 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -58.130 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -77.589 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -818.889094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.889094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.872610 (E_RNA) where: Base-Base interactions energy: -559.275 where: short stacking energy: -241.815 Base-Backbone interact. energy: -0.816 local terms energy: -259.781720 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -59.847 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -76.485 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -782.359620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.359620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.985138 (E_RNA) where: Base-Base interactions energy: -544.690 where: short stacking energy: -218.943 Base-Backbone interact. energy: -0.992 local terms energy: -237.303305 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -65.978 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -746.596050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.596050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.362647 (E_RNA) where: Base-Base interactions energy: -504.785 where: short stacking energy: -221.718 Base-Backbone interact. energy: 0.787 local terms energy: -244.365163 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -73.880 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -725.865778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.865778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.507493 (E_RNA) where: Base-Base interactions energy: -492.942 where: short stacking energy: -213.240 Base-Backbone interact. energy: -0.494 local terms energy: -233.071089 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -68.003 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -660.156760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.156760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.585201 (E_RNA) where: Base-Base interactions energy: -457.292 where: short stacking energy: -208.283 Base-Backbone interact. energy: 1.294 local terms energy: -207.586902 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -57.584 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -632.355290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.355290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.380616 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -182.247 Base-Backbone interact. energy: -0.833 local terms energy: -208.640759 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -605.979208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.979208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.956801 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -187.109 Base-Backbone interact. energy: 0.129 local terms energy: -184.652685 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -55.176 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -604.625281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.625281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.768354 (E_RNA) where: Base-Base interactions energy: -410.550 where: short stacking energy: -170.331 Base-Backbone interact. energy: 1.175 local terms energy: -198.393791 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -57.021 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -583.877337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.877337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.957229 (E_RNA) where: Base-Base interactions energy: -388.135 where: short stacking energy: -159.672 Base-Backbone interact. energy: -1.115 local terms energy: -196.707409 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -803.497768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.497768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.765875 (E_RNA) where: Base-Base interactions energy: -554.102 where: short stacking energy: -237.487 Base-Backbone interact. energy: -0.130 local terms energy: -251.534071 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -69.612 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -815.585726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.585726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.963254 (E_RNA) where: Base-Base interactions energy: -554.230 where: short stacking energy: -242.375 Base-Backbone interact. energy: 0.228 local terms energy: -261.960730 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -78.185 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -789.675765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.675765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.233201 (E_RNA) where: Base-Base interactions energy: -543.423 where: short stacking energy: -233.266 Base-Backbone interact. energy: -0.762 local terms energy: -246.047665 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -70.363 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -750.116486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.116486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.999577 (E_RNA) where: Base-Base interactions energy: -504.457 where: short stacking energy: -205.025 Base-Backbone interact. energy: -0.365 local terms energy: -246.177650 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -67.597 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -691.684168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.684168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.413087 (E_RNA) where: Base-Base interactions energy: -467.298 where: short stacking energy: -195.819 Base-Backbone interact. energy: -0.707 local terms energy: -225.408852 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -63.026 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -702.457089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.457089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.470373 (E_RNA) where: Base-Base interactions energy: -482.576 where: short stacking energy: -194.237 Base-Backbone interact. energy: -0.328 local terms energy: -221.567285 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -64.554 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -618.438389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.438389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.051613 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -187.775 Base-Backbone interact. energy: -1.131 local terms energy: -200.158105 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -605.906483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.906483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.965829 (E_RNA) where: Base-Base interactions energy: -418.498 where: short stacking energy: -173.848 Base-Backbone interact. energy: 3.295 local terms energy: -191.763036 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -599.992611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.992611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.506331 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -154.130 Base-Backbone interact. energy: -0.385 local terms energy: -196.054291 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -567.394886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.394886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.677026 (E_RNA) where: Base-Base interactions energy: -374.297 where: short stacking energy: -159.323 Base-Backbone interact. energy: 0.663 local terms energy: -198.043062 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -35.883 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -810.043569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.043569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.911693 (E_RNA) where: Base-Base interactions energy: -546.521 where: short stacking energy: -229.913 Base-Backbone interact. energy: -1.618 local terms energy: -263.772994 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -74.962 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -814.088017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.088017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.329904 (E_RNA) where: Base-Base interactions energy: -550.217 where: short stacking energy: -239.365 Base-Backbone interact. energy: -0.344 local terms energy: -265.769562 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -77.850 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -801.276378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.276378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.919605 (E_RNA) where: Base-Base interactions energy: -550.680 where: short stacking energy: -237.590 Base-Backbone interact. energy: 0.539 local terms energy: -251.778693 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -72.543 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -767.473136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.473136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.003957 (E_RNA) where: Base-Base interactions energy: -533.119 where: short stacking energy: -231.348 Base-Backbone interact. energy: -0.186 local terms energy: -236.698770 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -696.250488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.250488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.876072 (E_RNA) where: Base-Base interactions energy: -475.111 where: short stacking energy: -204.085 Base-Backbone interact. energy: -0.723 local terms energy: -221.042158 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -62.329 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -659.028016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.028016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.811251 (E_RNA) where: Base-Base interactions energy: -435.742 where: short stacking energy: -182.015 Base-Backbone interact. energy: -0.301 local terms energy: -224.768379 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -55.898 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -639.236983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.236983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.505470 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -192.802 Base-Backbone interact. energy: -0.327 local terms energy: -204.616950 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -53.363 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -639.183550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.183550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.993481 (E_RNA) where: Base-Base interactions energy: -435.057 where: short stacking energy: -188.018 Base-Backbone interact. energy: -1.511 local terms energy: -203.424961 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -600.565226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.565226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.623727 (E_RNA) where: Base-Base interactions energy: -403.658 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.849 local terms energy: -197.116815 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -39.301 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -578.618722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.618722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.222718 (E_RNA) where: Base-Base interactions energy: -387.654 where: short stacking energy: -172.421 Base-Backbone interact. energy: -0.904 local terms energy: -193.664068 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -825.484015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.484015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.382739 (E_RNA) where: Base-Base interactions energy: -559.329 where: short stacking energy: -238.460 Base-Backbone interact. energy: -0.406 local terms energy: -267.647262 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -76.241 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -815.667270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.667270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.117982 (E_RNA) where: Base-Base interactions energy: -549.262 where: short stacking energy: -242.388 Base-Backbone interact. energy: -0.791 local terms energy: -268.065279 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -84.087 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -795.943357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.943357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.912335 (E_RNA) where: Base-Base interactions energy: -557.194 where: short stacking energy: -231.692 Base-Backbone interact. energy: -1.939 local terms energy: -238.779540 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -73.730 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -771.428412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.428412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.348771 (E_RNA) where: Base-Base interactions energy: -536.525 where: short stacking energy: -225.062 Base-Backbone interact. energy: -0.471 local terms energy: -236.352372 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -73.123 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -685.969128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.969128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.946329 (E_RNA) where: Base-Base interactions energy: -455.278 where: short stacking energy: -195.886 Base-Backbone interact. energy: 1.647 local terms energy: -234.314429 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -64.843 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -664.091546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.091546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.313702 (E_RNA) where: Base-Base interactions energy: -451.547 where: short stacking energy: -184.478 Base-Backbone interact. energy: 0.504 local terms energy: -216.270358 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -57.685 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -631.780191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.780191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.609772 (E_RNA) where: Base-Base interactions energy: -428.549 where: short stacking energy: -193.051 Base-Backbone interact. energy: -0.095 local terms energy: -205.965010 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -633.767882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.767882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.161717 (E_RNA) where: Base-Base interactions energy: -420.795 where: short stacking energy: -177.788 Base-Backbone interact. energy: -0.266 local terms energy: -214.100660 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -599.598763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.598763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.427810 (E_RNA) where: Base-Base interactions energy: -413.653 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.336 local terms energy: -186.438710 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -566.194769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.194769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.879817 (E_RNA) where: Base-Base interactions energy: -375.367 where: short stacking energy: -156.154 Base-Backbone interact. energy: 2.475 local terms energy: -194.987540 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -821.999424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.999424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.263228 (E_RNA) where: Base-Base interactions energy: -561.385 where: short stacking energy: -242.155 Base-Backbone interact. energy: -0.977 local terms energy: -260.901411 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -74.818 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -788.196797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.196797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.075288 (E_RNA) where: Base-Base interactions energy: -536.366 where: short stacking energy: -226.897 Base-Backbone interact. energy: -0.145 local terms energy: -252.564126 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -67.392 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -770.548403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.548403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.477962 (E_RNA) where: Base-Base interactions energy: -530.973 where: short stacking energy: -225.537 Base-Backbone interact. energy: -0.156 local terms energy: -240.349529 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -77.026 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -769.576939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.576939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.013661 (E_RNA) where: Base-Base interactions energy: -528.867 where: short stacking energy: -215.437 Base-Backbone interact. energy: -0.671 local terms energy: -240.475942 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -72.488 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -691.893609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.893609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.478117 (E_RNA) where: Base-Base interactions energy: -464.559 where: short stacking energy: -211.954 Base-Backbone interact. energy: -0.078 local terms energy: -229.840181 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -60.772 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -642.915170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.915170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.820914 (E_RNA) where: Base-Base interactions energy: -432.712 where: short stacking energy: -194.235 Base-Backbone interact. energy: -0.272 local terms energy: -211.836015 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -633.262967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.262967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.999976 (E_RNA) where: Base-Base interactions energy: -400.514 where: short stacking energy: -169.177 Base-Backbone interact. energy: -0.977 local terms energy: -233.509347 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -55.874 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -643.407948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.407948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.254680 (E_RNA) where: Base-Base interactions energy: -440.929 where: short stacking energy: -185.643 Base-Backbone interact. energy: -0.423 local terms energy: -202.902838 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -598.916702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.916702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.030999 (E_RNA) where: Base-Base interactions energy: -397.051 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.409 local terms energy: -204.570643 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -571.964429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.964429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.693614 (E_RNA) where: Base-Base interactions energy: -390.224 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.444 local terms energy: -187.026450 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -819.898945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.898945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.706127 (E_RNA) where: Base-Base interactions energy: -551.439 where: short stacking energy: -229.026 Base-Backbone interact. energy: -0.833 local terms energy: -269.434563 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -72.503 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -821.779236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.779236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.321016 (E_RNA) where: Base-Base interactions energy: -578.146 where: short stacking energy: -237.413 Base-Backbone interact. energy: -0.215 local terms energy: -243.960878 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -76.607 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -773.602663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.602663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.816022 (E_RNA) where: Base-Base interactions energy: -523.037 where: short stacking energy: -220.187 Base-Backbone interact. energy: -0.146 local terms energy: -251.633124 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -79.534 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -767.831950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.831950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.584590 (E_RNA) where: Base-Base interactions energy: -527.886 where: short stacking energy: -221.495 Base-Backbone interact. energy: 0.260 local terms energy: -240.957622 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -68.523 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -689.617430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.617430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.953599 (E_RNA) where: Base-Base interactions energy: -458.728 where: short stacking energy: -203.239 Base-Backbone interact. energy: -1.142 local terms energy: -233.083592 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -57.769 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -647.410451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.410451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.479631 (E_RNA) where: Base-Base interactions energy: -435.026 where: short stacking energy: -185.479 Base-Backbone interact. energy: 0.998 local terms energy: -215.451794 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -672.137263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.137263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.173878 (E_RNA) where: Base-Base interactions energy: -456.841 where: short stacking energy: -195.125 Base-Backbone interact. energy: -0.640 local terms energy: -217.692939 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -54.735 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -619.070356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.070356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.261057 (E_RNA) where: Base-Base interactions energy: -432.443 where: short stacking energy: -169.075 Base-Backbone interact. energy: -1.081 local terms energy: -186.736872 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -606.447591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.447591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.716631 (E_RNA) where: Base-Base interactions energy: -410.899 where: short stacking energy: -156.801 Base-Backbone interact. energy: -1.103 local terms energy: -194.715138 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -33.366 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -580.583046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.583046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.884557 (E_RNA) where: Base-Base interactions energy: -408.911 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.605 local terms energy: -174.368622 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -819.831762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.831762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.340037 (E_RNA) where: Base-Base interactions energy: -552.484 where: short stacking energy: -241.545 Base-Backbone interact. energy: 0.028 local terms energy: -267.884198 where: bonds (distance) C4'-P energy: -49.747 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -69.017 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -789.936111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.936111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.207099 (E_RNA) where: Base-Base interactions energy: -535.768 where: short stacking energy: -226.058 Base-Backbone interact. energy: -0.691 local terms energy: -254.748607 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -72.782 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -790.023973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.023973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.769457 (E_RNA) where: Base-Base interactions energy: -537.407 where: short stacking energy: -229.737 Base-Backbone interact. energy: -0.508 local terms energy: -255.854501 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -70.638 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -753.822440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.822440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.016580 (E_RNA) where: Base-Base interactions energy: -512.370 where: short stacking energy: -217.180 Base-Backbone interact. energy: -0.324 local terms energy: -242.322530 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -70.403 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -680.561559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.561559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.843028 (E_RNA) where: Base-Base interactions energy: -465.836 where: short stacking energy: -204.461 Base-Backbone interact. energy: -0.982 local terms energy: -215.024838 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -60.130 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -667.725382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.725382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.528055 (E_RNA) where: Base-Base interactions energy: -448.074 where: short stacking energy: -196.310 Base-Backbone interact. energy: 0.514 local terms energy: -220.968950 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -657.334523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.334523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.627019 (E_RNA) where: Base-Base interactions energy: -432.793 where: short stacking energy: -181.611 Base-Backbone interact. energy: 0.002 local terms energy: -225.836645 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -61.129 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -602.316825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.316825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.208895 (E_RNA) where: Base-Base interactions energy: -409.480 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.608 local terms energy: -193.120781 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -627.592216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.592216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.887299 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.796 local terms energy: -194.582493 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -570.687067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.687067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.974199 (E_RNA) where: Base-Base interactions energy: -392.136 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.630 local terms energy: -181.207982 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -805.880758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.880758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.318842 (E_RNA) where: Base-Base interactions energy: -548.511 where: short stacking energy: -237.969 Base-Backbone interact. energy: -1.080 local terms energy: -256.727219 where: bonds (distance) C4'-P energy: -50.049 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -74.234 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -788.929215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.929215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.135412 (E_RNA) where: Base-Base interactions energy: -518.164 where: short stacking energy: -235.320 Base-Backbone interact. energy: -1.425 local terms energy: -270.546546 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -80.253 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -783.653917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.653917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.669265 (E_RNA) where: Base-Base interactions energy: -531.710 where: short stacking energy: -222.357 Base-Backbone interact. energy: -1.391 local terms energy: -252.568150 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -71.125 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -752.512869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.512869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.403180 (E_RNA) where: Base-Base interactions energy: -537.889 where: short stacking energy: -225.629 Base-Backbone interact. energy: -1.406 local terms energy: -215.107896 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -72.111 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -680.005511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.005511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.172514 (E_RNA) where: Base-Base interactions energy: -452.641 where: short stacking energy: -207.507 Base-Backbone interact. energy: -0.706 local terms energy: -227.824902 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -68.091 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -655.144214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.144214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.752024 (E_RNA) where: Base-Base interactions energy: -440.794 where: short stacking energy: -194.837 Base-Backbone interact. energy: -1.144 local terms energy: -215.813566 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -56.620 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -627.592104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.592104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.138490 (E_RNA) where: Base-Base interactions energy: -434.132 where: short stacking energy: -193.693 Base-Backbone interact. energy: -0.379 local terms energy: -194.627447 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -624.084926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.084926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.863270 (E_RNA) where: Base-Base interactions energy: -410.544 where: short stacking energy: -175.796 Base-Backbone interact. energy: -0.263 local terms energy: -216.056213 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -610.748351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.748351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.029571 (E_RNA) where: Base-Base interactions energy: -408.876 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.260 local terms energy: -204.894068 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -54.327 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -563.091513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.091513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.975860 (E_RNA) where: Base-Base interactions energy: -372.111 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.669 local terms energy: -197.195315 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -808.337528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.337528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.709334 (E_RNA) where: Base-Base interactions energy: -549.201 where: short stacking energy: -251.391 Base-Backbone interact. energy: -0.430 local terms energy: -260.077739 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -79.216 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -804.490631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.490631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.788439 (E_RNA) where: Base-Base interactions energy: -552.869 where: short stacking energy: -238.318 Base-Backbone interact. energy: -0.229 local terms energy: -252.690203 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -77.497 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -764.738745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.738745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.688130 (E_RNA) where: Base-Base interactions energy: -524.563 where: short stacking energy: -218.005 Base-Backbone interact. energy: -0.128 local terms energy: -240.997579 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -69.850 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -731.289840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.289840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.457076 (E_RNA) where: Base-Base interactions energy: -497.095 where: short stacking energy: -209.700 Base-Backbone interact. energy: 0.743 local terms energy: -236.105146 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -67.315 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -664.563733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.563733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.070037 (E_RNA) where: Base-Base interactions energy: -437.150 where: short stacking energy: -193.852 Base-Backbone interact. energy: -0.511 local terms energy: -228.409132 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -67.406 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -680.974092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.974092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.771285 (E_RNA) where: Base-Base interactions energy: -462.502 where: short stacking energy: -202.560 Base-Backbone interact. energy: -0.124 local terms energy: -220.145013 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -64.005 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -659.014809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.014809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.889322 (E_RNA) where: Base-Base interactions energy: -444.315 where: short stacking energy: -201.204 Base-Backbone interact. energy: -1.134 local terms energy: -214.440235 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -62.634 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -617.931351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.931351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.853220 (E_RNA) where: Base-Base interactions energy: -411.603 where: short stacking energy: -166.564 Base-Backbone interact. energy: -2.225 local terms energy: -205.024669 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -54.130 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -596.372221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.372221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.850828 (E_RNA) where: Base-Base interactions energy: -413.193 where: short stacking energy: -176.288 Base-Backbone interact. energy: -0.970 local terms energy: -183.687801 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -561.410507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.410507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562349 (E_RNA) where: Base-Base interactions energy: -373.543 where: short stacking energy: -150.347 Base-Backbone interact. energy: -0.972 local terms energy: -189.047251 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -826.078271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.078271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.418380 (E_RNA) where: Base-Base interactions energy: -573.697 where: short stacking energy: -243.406 Base-Backbone interact. energy: -0.330 local terms energy: -252.390690 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -57.381 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -75.581 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -811.828739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.828739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.938902 (E_RNA) where: Base-Base interactions energy: -542.308 where: short stacking energy: -234.736 Base-Backbone interact. energy: -0.111 local terms energy: -270.519675 where: bonds (distance) C4'-P energy: -55.704 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -71.691 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -773.145828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.145828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.278783 (E_RNA) where: Base-Base interactions energy: -522.790 where: short stacking energy: -216.850 Base-Backbone interact. energy: -0.549 local terms energy: -250.940533 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -72.313 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -747.706991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.706991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.548499 (E_RNA) where: Base-Base interactions energy: -497.386 where: short stacking energy: -213.279 Base-Backbone interact. energy: -0.233 local terms energy: -250.929225 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -70.878 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -677.800759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.800759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.043387 (E_RNA) where: Base-Base interactions energy: -446.176 where: short stacking energy: -198.094 Base-Backbone interact. energy: -0.233 local terms energy: -232.634559 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -59.803 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -683.680019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.680019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.082321 (E_RNA) where: Base-Base interactions energy: -457.585 where: short stacking energy: -186.925 Base-Backbone interact. energy: -0.572 local terms energy: -227.925135 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -64.122 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -645.983491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.983491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.610489 (E_RNA) where: Base-Base interactions energy: -428.117 where: short stacking energy: -185.861 Base-Backbone interact. energy: -0.761 local terms energy: -219.732939 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -54.638 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -629.764452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.764452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.086174 (E_RNA) where: Base-Base interactions energy: -421.085 where: short stacking energy: -174.404 Base-Backbone interact. energy: -0.468 local terms energy: -210.533225 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -56.382 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -576.841615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.841615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.555282 (E_RNA) where: Base-Base interactions energy: -393.996 where: short stacking energy: -150.470 Base-Backbone interact. energy: -0.353 local terms energy: -184.205667 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -577.230965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.230965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.177050 (E_RNA) where: Base-Base interactions energy: -389.299 where: short stacking energy: -160.146 Base-Backbone interact. energy: 0.725 local terms energy: -191.602671 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -831.461137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.461137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.110000 (E_RNA) where: Base-Base interactions energy: -562.420 where: short stacking energy: -231.336 Base-Backbone interact. energy: -1.422 local terms energy: -269.268297 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -80.668 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -820.068064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.068064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.086142 (E_RNA) where: Base-Base interactions energy: -550.439 where: short stacking energy: -233.605 Base-Backbone interact. energy: -0.637 local terms energy: -270.010772 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -58.272 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -73.883 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -776.045379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.045379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.893348 (E_RNA) where: Base-Base interactions energy: -541.804 where: short stacking energy: -220.640 Base-Backbone interact. energy: -0.506 local terms energy: -235.582634 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -63.357 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -759.724663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.724663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.725401 (E_RNA) where: Base-Base interactions energy: -522.549 where: short stacking energy: -221.188 Base-Backbone interact. energy: 0.134 local terms energy: -238.309654 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -70.095 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -666.704111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.704111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.504928 (E_RNA) where: Base-Base interactions energy: -446.142 where: short stacking energy: -198.762 Base-Backbone interact. energy: -0.944 local terms energy: -220.418091 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -56.232 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -651.821290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.821290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.442542 (E_RNA) where: Base-Base interactions energy: -443.238 where: short stacking energy: -189.875 Base-Backbone interact. energy: -0.674 local terms energy: -209.529588 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -56.395 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -635.824050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.824050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.699960 (E_RNA) where: Base-Base interactions energy: -429.210 where: short stacking energy: -177.194 Base-Backbone interact. energy: -0.606 local terms energy: -207.883685 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -54.854 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -633.257121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.257121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.810796 (E_RNA) where: Base-Base interactions energy: -426.909 where: short stacking energy: -200.079 Base-Backbone interact. energy: -1.035 local terms energy: -206.867397 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -58.337 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -590.519249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.519249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714229 (E_RNA) where: Base-Base interactions energy: -404.856 where: short stacking energy: -178.989 Base-Backbone interact. energy: -0.356 local terms energy: -188.502153 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -53.251 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -588.308975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.308975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.423398 (E_RNA) where: Base-Base interactions energy: -395.402 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.293 local terms energy: -193.728532 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -832.841306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.841306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.608363 (E_RNA) where: Base-Base interactions energy: -572.683 where: short stacking energy: -251.137 Base-Backbone interact. energy: -0.709 local terms energy: -262.216884 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -56.683 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -76.284 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -806.429078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.429078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.945327 (E_RNA) where: Base-Base interactions energy: -566.296 where: short stacking energy: -220.097 Base-Backbone interact. energy: -0.432 local terms energy: -243.217028 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -73.574 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -764.964679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.964679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.203616 (E_RNA) where: Base-Base interactions energy: -521.600 where: short stacking energy: -200.962 Base-Backbone interact. energy: -0.919 local terms energy: -244.684517 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -64.802 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -771.377843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.377843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.394247 (E_RNA) where: Base-Base interactions energy: -546.299 where: short stacking energy: -225.631 Base-Backbone interact. energy: -1.046 local terms energy: -225.049388 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -65.678 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -690.065555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.065555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.745918 (E_RNA) where: Base-Base interactions energy: -473.906 where: short stacking energy: -203.415 Base-Backbone interact. energy: -0.573 local terms energy: -217.266694 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -644.065353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.065353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.627035 (E_RNA) where: Base-Base interactions energy: -425.788 where: short stacking energy: -185.487 Base-Backbone interact. energy: -1.186 local terms energy: -218.652823 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -631.259129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.259129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.289629 (E_RNA) where: Base-Base interactions energy: -419.504 where: short stacking energy: -176.016 Base-Backbone interact. energy: -1.132 local terms energy: -211.653509 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -626.077566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.077566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.137829 (E_RNA) where: Base-Base interactions energy: -411.696 where: short stacking energy: -175.329 Base-Backbone interact. energy: -1.870 local terms energy: -213.572090 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -57.151 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -609.494488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.494488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.096360 (E_RNA) where: Base-Base interactions energy: -403.947 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.457 local terms energy: -206.692121 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -593.189591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.189591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.234146 (E_RNA) where: Base-Base interactions energy: -400.984 where: short stacking energy: -168.715 Base-Backbone interact. energy: 0.244 local terms energy: -196.493654 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -842.116219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.116219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.667705 (E_RNA) where: Base-Base interactions energy: -573.533 where: short stacking energy: -246.592 Base-Backbone interact. energy: -1.337 local terms energy: -268.797741 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -81.157 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -806.054005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.054005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.533344 (E_RNA) where: Base-Base interactions energy: -564.286 where: short stacking energy: -238.755 Base-Backbone interact. energy: -1.201 local terms energy: -242.046272 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -71.419 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -793.134059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.134059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.975716 (E_RNA) where: Base-Base interactions energy: -546.338 where: short stacking energy: -237.164 Base-Backbone interact. energy: -0.725 local terms energy: -247.913026 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -67.337 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -762.942150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.942150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.776197 (E_RNA) where: Base-Base interactions energy: -516.647 where: short stacking energy: -224.119 Base-Backbone interact. energy: -0.918 local terms energy: -247.211485 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -70.572 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -682.920472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.920472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.758122 (E_RNA) where: Base-Base interactions energy: -476.471 where: short stacking energy: -217.142 Base-Backbone interact. energy: -0.560 local terms energy: -206.727522 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -59.096 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -639.721470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.721470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.944678 (E_RNA) where: Base-Base interactions energy: -422.618 where: short stacking energy: -189.040 Base-Backbone interact. energy: -0.521 local terms energy: -219.805418 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -55.158 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -634.669433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.669433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.699130 (E_RNA) where: Base-Base interactions energy: -436.186 where: short stacking energy: -174.661 Base-Backbone interact. energy: -1.342 local terms energy: -198.170874 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -53.869 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -619.035283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.035283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.478167 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -176.835 Base-Backbone interact. energy: -0.242 local terms energy: -210.247211 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -607.368929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.368929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.178424 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -179.730 Base-Backbone interact. energy: 1.767 local terms energy: -200.467696 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -584.970318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.970318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.377376 (E_RNA) where: Base-Base interactions energy: -401.689 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.673 local terms energy: -187.015713 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -810.097058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.097058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.570370 (E_RNA) where: Base-Base interactions energy: -552.683 where: short stacking energy: -234.643 Base-Backbone interact. energy: -0.234 local terms energy: -258.653372 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -72.486 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -806.326896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.326896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.075266 (E_RNA) where: Base-Base interactions energy: -555.015 where: short stacking energy: -234.481 Base-Backbone interact. energy: -1.541 local terms energy: -253.519503 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -77.255 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -796.593214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.593214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.566858 (E_RNA) where: Base-Base interactions energy: -554.025 where: short stacking energy: -226.278 Base-Backbone interact. energy: -2.523 local terms energy: -241.019079 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -64.183 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -767.613442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.613442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.248727 (E_RNA) where: Base-Base interactions energy: -526.309 where: short stacking energy: -215.458 Base-Backbone interact. energy: -0.665 local terms energy: -241.274847 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -70.815 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -666.279706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.279706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.200411 (E_RNA) where: Base-Base interactions energy: -438.490 where: short stacking energy: -186.568 Base-Backbone interact. energy: -1.181 local terms energy: -227.528983 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -57.588 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -629.999396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.999396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.813216 (E_RNA) where: Base-Base interactions energy: -412.311 where: short stacking energy: -177.791 Base-Backbone interact. energy: -0.598 local terms energy: -220.904267 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -642.879563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.879563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.293196 (E_RNA) where: Base-Base interactions energy: -446.359 where: short stacking energy: -178.271 Base-Backbone interact. energy: -0.799 local terms energy: -197.134671 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -619.696397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.696397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.309423 (E_RNA) where: Base-Base interactions energy: -398.249 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.807 local terms energy: -224.253054 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -57.013 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -607.103463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.103463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.874833 (E_RNA) where: Base-Base interactions energy: -408.148 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.383 local terms energy: -200.344687 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -606.345032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.345032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.447986 (E_RNA) where: Base-Base interactions energy: -407.877 where: short stacking energy: -179.988 Base-Backbone interact. energy: -0.406 local terms energy: -203.165445 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -57.366 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -816.912216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.912216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.250722 (E_RNA) where: Base-Base interactions energy: -563.523 where: short stacking energy: -243.110 Base-Backbone interact. energy: -0.478 local terms energy: -254.249655 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -70.264 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -797.829647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.829647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.836703 (E_RNA) where: Base-Base interactions energy: -544.710 where: short stacking energy: -228.129 Base-Backbone interact. energy: -0.530 local terms energy: -253.596569 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -71.694 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -777.284981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.284981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.220007 (E_RNA) where: Base-Base interactions energy: -533.807 where: short stacking energy: -211.522 Base-Backbone interact. energy: -0.986 local terms energy: -245.427057 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -65.395 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -745.858535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.858535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.139630 (E_RNA) where: Base-Base interactions energy: -520.906 where: short stacking energy: -221.503 Base-Backbone interact. energy: -1.301 local terms energy: -224.933027 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -72.909 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -681.307489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.307489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.929844 (E_RNA) where: Base-Base interactions energy: -451.436 where: short stacking energy: -212.763 Base-Backbone interact. energy: -1.986 local terms energy: -230.507094 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -63.642 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -645.893347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.893347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.953750 (E_RNA) where: Base-Base interactions energy: -425.315 where: short stacking energy: -182.449 Base-Backbone interact. energy: -0.466 local terms energy: -222.172348 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -53.182 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -626.719636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.719636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.645102 (E_RNA) where: Base-Base interactions energy: -441.997 where: short stacking energy: -199.671 Base-Backbone interact. energy: 0.209 local terms energy: -190.857412 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -54.209 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -625.638912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.638912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.273828 (E_RNA) where: Base-Base interactions energy: -423.463 where: short stacking energy: -179.734 Base-Backbone interact. energy: 0.179 local terms energy: -202.989674 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -53.208 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -607.837991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.837991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.330717 (E_RNA) where: Base-Base interactions energy: -413.381 where: short stacking energy: -170.671 Base-Backbone interact. energy: 2.083 local terms energy: -197.033024 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -592.210072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.210072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.340351 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -175.896 Base-Backbone interact. energy: -1.033 local terms energy: -187.599431 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -821.295289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.295289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.678542 (E_RNA) where: Base-Base interactions energy: -560.951 where: short stacking energy: -240.211 Base-Backbone interact. energy: -0.874 local terms energy: -260.852663 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -72.394 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -805.760202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.760202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.789401 (E_RNA) where: Base-Base interactions energy: -543.925 where: short stacking energy: -229.134 Base-Backbone interact. energy: -0.348 local terms energy: -262.516846 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -74.759 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -778.888288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.888288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.040797 (E_RNA) where: Base-Base interactions energy: -525.263 where: short stacking energy: -217.950 Base-Backbone interact. energy: -1.137 local terms energy: -252.641419 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -57.803 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -72.716 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -778.562110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.562110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.434769 (E_RNA) where: Base-Base interactions energy: -528.596 where: short stacking energy: -223.768 Base-Backbone interact. energy: -0.991 local terms energy: -250.847845 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -76.626 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -666.367163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.367163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.203004 (E_RNA) where: Base-Base interactions energy: -442.425 where: short stacking energy: -204.740 Base-Backbone interact. energy: 0.185 local terms energy: -224.962545 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -60.946 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -663.017775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.017775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.631341 (E_RNA) where: Base-Base interactions energy: -444.607 where: short stacking energy: -189.132 Base-Backbone interact. energy: -1.077 local terms energy: -218.946813 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -63.844 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -625.758797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.758797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.917919 (E_RNA) where: Base-Base interactions energy: -427.485 where: short stacking energy: -188.859 Base-Backbone interact. energy: -2.070 local terms energy: -198.363579 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -611.415521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.415521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.094170 (E_RNA) where: Base-Base interactions energy: -398.068 where: short stacking energy: -185.680 Base-Backbone interact. energy: -0.532 local terms energy: -215.493496 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -61.893 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -616.238700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.238700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.778136 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -173.316 Base-Backbone interact. energy: -0.499 local terms energy: -194.434242 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -599.204041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.204041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.782093 (E_RNA) where: Base-Base interactions energy: -402.733 where: short stacking energy: -162.056 Base-Backbone interact. energy: -2.202 local terms energy: -196.846472 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -818.520359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.520359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.728823 (E_RNA) where: Base-Base interactions energy: -560.603 where: short stacking energy: -244.281 Base-Backbone interact. energy: -0.743 local terms energy: -259.382565 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -71.298 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -809.696423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.696423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.129931 (E_RNA) where: Base-Base interactions energy: -554.603 where: short stacking energy: -241.348 Base-Backbone interact. energy: -1.157 local terms energy: -254.370130 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -71.868 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -744.768769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.768769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.146027 (E_RNA) where: Base-Base interactions energy: -505.904 where: short stacking energy: -201.653 Base-Backbone interact. energy: -1.410 local terms energy: -237.831801 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -56.500 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -784.488315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.488315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.163036 (E_RNA) where: Base-Base interactions energy: -547.916 where: short stacking energy: -230.333 Base-Backbone interact. energy: -0.530 local terms energy: -237.716895 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -75.844 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -704.976604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.976604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.724798 (E_RNA) where: Base-Base interactions energy: -468.610 where: short stacking energy: -200.939 Base-Backbone interact. energy: -1.208 local terms energy: -237.906040 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -68.054 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -662.279284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.279284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.625559 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -195.511 Base-Backbone interact. energy: -0.860 local terms energy: -230.981567 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -64.644 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -667.072695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.072695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.833801 (E_RNA) where: Base-Base interactions energy: -450.949 where: short stacking energy: -180.161 Base-Backbone interact. energy: -0.520 local terms energy: -217.365395 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -60.784 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -627.099266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.099266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.610756 (E_RNA) where: Base-Base interactions energy: -412.583 where: short stacking energy: -175.858 Base-Backbone interact. energy: 1.789 local terms energy: -217.816855 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -589.784254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.784254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.544544 (E_RNA) where: Base-Base interactions energy: -375.905 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.507 local terms energy: -218.132305 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -564.743584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.743584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.871625 (E_RNA) where: Base-Base interactions energy: -375.175 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.433 local terms energy: -196.264054 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -826.386202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.386202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.396178 (E_RNA) where: Base-Base interactions energy: -573.597 where: short stacking energy: -226.839 Base-Backbone interact. energy: -2.225 local terms energy: -252.573770 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -76.107 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -803.699557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.699557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.117180 (E_RNA) where: Base-Base interactions energy: -549.373 where: short stacking energy: -232.208 Base-Backbone interact. energy: -0.814 local terms energy: -253.930788 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -79.641 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -804.202449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.202449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.797554 (E_RNA) where: Base-Base interactions energy: -550.708 where: short stacking energy: -236.728 Base-Backbone interact. energy: -1.870 local terms energy: -252.219700 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -78.646 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -734.681538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.681538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.404234 (E_RNA) where: Base-Base interactions energy: -501.638 where: short stacking energy: -199.043 Base-Backbone interact. energy: -0.109 local terms energy: -234.657716 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -60.696 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -702.678810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.678810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.052867 (E_RNA) where: Base-Base interactions energy: -485.684 where: short stacking energy: -196.130 Base-Backbone interact. energy: -0.526 local terms energy: -218.842400 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -69.213 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -659.058408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.058408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.396889 (E_RNA) where: Base-Base interactions energy: -452.217 where: short stacking energy: -192.100 Base-Backbone interact. energy: -0.639 local terms energy: -209.541249 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -55.713 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -642.615256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.615256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.587044 (E_RNA) where: Base-Base interactions energy: -430.876 where: short stacking energy: -193.473 Base-Backbone interact. energy: -0.134 local terms energy: -213.576786 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -53.811 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -599.123439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.123439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.144410 (E_RNA) where: Base-Base interactions energy: -416.908 where: short stacking energy: -175.581 Base-Backbone interact. energy: 7.824 local terms energy: -194.060297 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -604.658564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.658564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.647244 (E_RNA) where: Base-Base interactions energy: -413.592 where: short stacking energy: -170.929 Base-Backbone interact. energy: 1.538 local terms energy: -193.593648 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -597.728210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.833443 (E_RNA) where: Base-Base interactions energy: -394.700 where: short stacking energy: -169.878 Base-Backbone interact. energy: 0.625 local terms energy: -208.757794 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -58.042 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -824.825173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.825173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.761654 (E_RNA) where: Base-Base interactions energy: -562.642 where: short stacking energy: -237.676 Base-Backbone interact. energy: -0.884 local terms energy: -262.236023 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -81.393 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -801.838889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.838889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.769260 (E_RNA) where: Base-Base interactions energy: -539.809 where: short stacking energy: -231.342 Base-Backbone interact. energy: 0.349 local terms energy: -264.309143 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -77.053 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -819.216324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.216324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.443610 (E_RNA) where: Base-Base interactions energy: -567.613 where: short stacking energy: -244.165 Base-Backbone interact. energy: -0.092 local terms energy: -252.738917 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -80.060 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -725.519512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.519512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.002933 (E_RNA) where: Base-Base interactions energy: -498.254 where: short stacking energy: -203.355 Base-Backbone interact. energy: -1.269 local terms energy: -228.480088 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -64.092 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -709.169698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.169698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.068646 (E_RNA) where: Base-Base interactions energy: -470.910 where: short stacking energy: -197.089 Base-Backbone interact. energy: -1.023 local terms energy: -238.135647 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -60.123 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -673.377465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.377465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.076497 (E_RNA) where: Base-Base interactions energy: -466.887 where: short stacking energy: -198.710 Base-Backbone interact. energy: -1.751 local terms energy: -205.437976 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -651.818415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.818415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.062587 (E_RNA) where: Base-Base interactions energy: -438.349 where: short stacking energy: -199.233 Base-Backbone interact. energy: -0.432 local terms energy: -215.281680 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -55.593 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -662.430171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.430171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.458508 (E_RNA) where: Base-Base interactions energy: -453.726 where: short stacking energy: -186.392 Base-Backbone interact. energy: -0.460 local terms energy: -211.272031 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -57.057 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -644.478301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.478301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.224348 (E_RNA) where: Base-Base interactions energy: -427.930 where: short stacking energy: -174.582 Base-Backbone interact. energy: -0.773 local terms energy: -218.521389 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -55.459 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -565.600270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.600270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.725136 (E_RNA) where: Base-Base interactions energy: -364.289 where: short stacking energy: -148.416 Base-Backbone interact. energy: -1.351 local terms energy: -201.085231 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -816.946032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.946032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.144152 (E_RNA) where: Base-Base interactions energy: -567.555 where: short stacking energy: -239.574 Base-Backbone interact. energy: -0.905 local terms energy: -249.683505 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -72.603 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -807.235153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.235153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.719235 (E_RNA) where: Base-Base interactions energy: -563.097 where: short stacking energy: -238.269 Base-Backbone interact. energy: 0.589 local terms energy: -245.211092 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -77.903 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -803.779778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.779778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.680695 (E_RNA) where: Base-Base interactions energy: -556.669 where: short stacking energy: -243.538 Base-Backbone interact. energy: -0.727 local terms energy: -247.285038 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -77.976 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -718.778136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.778136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.680985 (E_RNA) where: Base-Base interactions energy: -488.202 where: short stacking energy: -207.293 Base-Backbone interact. energy: -1.276 local terms energy: -231.202269 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -60.878 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -695.923264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.923264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.494550 (E_RNA) where: Base-Base interactions energy: -483.954 where: short stacking energy: -199.911 Base-Backbone interact. energy: -1.055 local terms energy: -211.485819 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -673.301393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.301393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.231195 (E_RNA) where: Base-Base interactions energy: -457.920 where: short stacking energy: -196.153 Base-Backbone interact. energy: -0.138 local terms energy: -217.173541 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -61.599 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -633.546739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.546739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.340656 (E_RNA) where: Base-Base interactions energy: -433.813 where: short stacking energy: -183.625 Base-Backbone interact. energy: -0.270 local terms energy: -200.257510 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -609.344539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.344539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.252299 (E_RNA) where: Base-Base interactions energy: -402.557 where: short stacking energy: -178.551 Base-Backbone interact. energy: -0.072 local terms energy: -207.622679 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -64.398 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -590.440821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.222483 (E_RNA) where: Base-Base interactions energy: -400.003 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.972 local terms energy: -193.247081 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -572.001005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.001005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.363594 (E_RNA) where: Base-Base interactions energy: -387.374 where: short stacking energy: -154.736 Base-Backbone interact. energy: 1.847 local terms energy: -189.835829 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -835.499086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.499086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.618743 (E_RNA) where: Base-Base interactions energy: -568.249 where: short stacking energy: -232.721 Base-Backbone interact. energy: -0.069 local terms energy: -269.300661 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -76.277 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -810.474699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.474699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.268403 (E_RNA) where: Base-Base interactions energy: -546.417 where: short stacking energy: -229.699 Base-Backbone interact. energy: -1.328 local terms energy: -263.523907 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -74.901 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -786.230419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.230419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.300923 (E_RNA) where: Base-Base interactions energy: -535.356 where: short stacking energy: -226.666 Base-Backbone interact. energy: 0.504 local terms energy: -252.449200 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -75.107 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -701.856715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.856715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.558335 (E_RNA) where: Base-Base interactions energy: -477.574 where: short stacking energy: -214.256 Base-Backbone interact. energy: -0.402 local terms energy: -229.582187 where: bonds (distance) C4'-P energy: -56.879 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -61.205 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -677.698990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.698990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.131868 (E_RNA) where: Base-Base interactions energy: -446.495 where: short stacking energy: -188.132 Base-Backbone interact. energy: -0.129 local terms energy: -232.507926 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -66.864 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -678.732851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.732851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.030655 (E_RNA) where: Base-Base interactions energy: -453.864 where: short stacking energy: -199.291 Base-Backbone interact. energy: -0.164 local terms energy: -227.002090 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -634.216603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.216603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.069171 (E_RNA) where: Base-Base interactions energy: -427.478 where: short stacking energy: -188.022 Base-Backbone interact. energy: -0.202 local terms energy: -208.388823 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -59.747 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -622.182041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.182041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.208301 (E_RNA) where: Base-Base interactions energy: -412.650 where: short stacking energy: -165.719 Base-Backbone interact. energy: 0.875 local terms energy: -213.433110 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -615.116402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.116402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.775993 (E_RNA) where: Base-Base interactions energy: -415.923 where: short stacking energy: -176.090 Base-Backbone interact. energy: -0.643 local terms energy: -199.209240 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -56.046 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -596.143049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.143049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.757709 (E_RNA) where: Base-Base interactions energy: -402.775 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.884 local terms energy: -194.098639 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -829.654350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.654350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.348576 (E_RNA) where: Base-Base interactions energy: -569.287 where: short stacking energy: -238.844 Base-Backbone interact. energy: 0.404 local terms energy: -261.465867 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -78.272 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -803.659615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.659615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.214956 (E_RNA) where: Base-Base interactions energy: -537.995 where: short stacking energy: -227.670 Base-Backbone interact. energy: 0.110 local terms energy: -267.330183 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -73.869 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -789.100400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.100400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.203541 (E_RNA) where: Base-Base interactions energy: -543.655 where: short stacking energy: -216.138 Base-Backbone interact. energy: 2.202 local terms energy: -248.750310 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -66.931 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -729.130496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.130496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.883540 (E_RNA) where: Base-Base interactions energy: -502.412 where: short stacking energy: -213.903 Base-Backbone interact. energy: -1.801 local terms energy: -230.671212 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -70.788 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -665.320463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.320463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.375518 (E_RNA) where: Base-Base interactions energy: -447.666 where: short stacking energy: -194.165 Base-Backbone interact. energy: 0.670 local terms energy: -221.379006 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -56.303 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -656.899886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.899886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.752173 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -182.960 Base-Backbone interact. energy: -1.593 local terms energy: -219.029521 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -58.456 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -629.689872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.689872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.098865 (E_RNA) where: Base-Base interactions energy: -411.091 where: short stacking energy: -180.149 Base-Backbone interact. energy: -0.564 local terms energy: -220.444016 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -56.982 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -635.808399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.808399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.458633 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -170.587 Base-Backbone interact. energy: -1.531 local terms energy: -212.035646 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -594.805524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.805524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.838707 (E_RNA) where: Base-Base interactions energy: -401.261 where: short stacking energy: -173.942 Base-Backbone interact. energy: 2.568 local terms energy: -198.146262 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -55.442 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -566.505383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.505383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.816274 (E_RNA) where: Base-Base interactions energy: -363.435 where: short stacking energy: -146.835 Base-Backbone interact. energy: -1.551 local terms energy: -201.829916 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -829.180184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.180184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.781060 (E_RNA) where: Base-Base interactions energy: -576.129 where: short stacking energy: -241.902 Base-Backbone interact. energy: -1.169 local terms energy: -252.482602 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -74.488 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -800.525176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.525176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.280908 (E_RNA) where: Base-Base interactions energy: -544.430 where: short stacking energy: -233.140 Base-Backbone interact. energy: 0.257 local terms energy: -257.107105 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -78.246 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -758.925403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.925403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.399832 (E_RNA) where: Base-Base interactions energy: -505.551 where: short stacking energy: -221.984 Base-Backbone interact. energy: -0.073 local terms energy: -253.775779 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -72.107 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -731.053133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.053133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.589670 (E_RNA) where: Base-Base interactions energy: -495.120 where: short stacking energy: -212.053 Base-Backbone interact. energy: -1.412 local terms energy: -239.057650 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -65.151 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -665.519811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.519811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.917459 (E_RNA) where: Base-Base interactions energy: -453.757 where: short stacking energy: -208.521 Base-Backbone interact. energy: -1.250 local terms energy: -213.910092 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -61.954 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -660.717619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.717619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.821544 (E_RNA) where: Base-Base interactions energy: -437.505 where: short stacking energy: -193.256 Base-Backbone interact. energy: -0.444 local terms energy: -225.872292 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -58.962 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -684.800753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.800753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.576267 (E_RNA) where: Base-Base interactions energy: -489.252 where: short stacking energy: -194.903 Base-Backbone interact. energy: -0.340 local terms energy: -196.984103 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -66.476 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -608.104326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.104326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.095340 (E_RNA) where: Base-Base interactions energy: -413.890 where: short stacking energy: -181.558 Base-Backbone interact. energy: -1.961 local terms energy: -195.244935 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -54.930 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -592.437621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.437621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.029311 (E_RNA) where: Base-Base interactions energy: -406.606 where: short stacking energy: -190.458 Base-Backbone interact. energy: -0.473 local terms energy: -187.950289 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -55.503 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -612.773015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.773015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.890582 (E_RNA) where: Base-Base interactions energy: -423.066 where: short stacking energy: -167.936 Base-Backbone interact. energy: 1.086 local terms energy: -191.910094 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -830.290076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.290076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.800871 (E_RNA) where: Base-Base interactions energy: -578.280 where: short stacking energy: -245.699 Base-Backbone interact. energy: -0.880 local terms energy: -252.641134 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -74.628 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -811.330724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.330724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.049951 (E_RNA) where: Base-Base interactions energy: -541.845 where: short stacking energy: -233.368 Base-Backbone interact. energy: -2.556 local terms energy: -267.648520 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -76.831 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -730.497351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.497351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.424686 (E_RNA) where: Base-Base interactions energy: -496.171 where: short stacking energy: -222.090 Base-Backbone interact. energy: 0.759 local terms energy: -237.013485 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -59.490 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -727.795165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.795165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.599536 (E_RNA) where: Base-Base interactions energy: -495.867 where: short stacking energy: -197.629 Base-Backbone interact. energy: 1.716 local terms energy: -235.449270 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -64.074 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -665.806870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.806870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.450365 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -197.612 Base-Backbone interact. energy: -1.161 local terms energy: -227.841140 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -67.825 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -653.269851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.269851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.128221 (E_RNA) where: Base-Base interactions energy: -438.293 where: short stacking energy: -195.053 Base-Backbone interact. energy: -0.795 local terms energy: -215.040718 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -57.393 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -735.386523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.386523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.307913 (E_RNA) where: Base-Base interactions energy: -511.370 where: short stacking energy: -226.049 Base-Backbone interact. energy: -0.005 local terms energy: -225.932916 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -71.184 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -636.034330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.034330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.108877 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -180.997 Base-Backbone interact. energy: -0.219 local terms energy: -209.594104 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -577.700789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.700789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.729371 (E_RNA) where: Base-Base interactions energy: -378.625 where: short stacking energy: -152.621 Base-Backbone interact. energy: -0.260 local terms energy: -199.844506 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -581.029824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.029824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.507242 (E_RNA) where: Base-Base interactions energy: -389.867 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.187 local terms energy: -193.453065 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -830.135658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.135658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.729828 (E_RNA) where: Base-Base interactions energy: -563.745 where: short stacking energy: -251.148 Base-Backbone interact. energy: -0.809 local terms energy: -266.175618 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -77.538 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -785.329864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.329864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.716053 (E_RNA) where: Base-Base interactions energy: -532.321 where: short stacking energy: -236.887 Base-Backbone interact. energy: -1.434 local terms energy: -252.961702 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -75.219 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -765.450739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.450739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.561048 (E_RNA) where: Base-Base interactions energy: -520.857 where: short stacking energy: -214.704 Base-Backbone interact. energy: -0.069 local terms energy: -246.635694 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -67.973 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -682.183919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.183919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.388534 (E_RNA) where: Base-Base interactions energy: -455.027 where: short stacking energy: -202.688 Base-Backbone interact. energy: -0.299 local terms energy: -229.062740 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -63.349 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -693.817797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.817797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.686489 (E_RNA) where: Base-Base interactions energy: -469.832 where: short stacking energy: -205.628 Base-Backbone interact. energy: -0.219 local terms energy: -225.634754 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -72.002 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -737.114593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.114593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.923697 (E_RNA) where: Base-Base interactions energy: -505.136 where: short stacking energy: -213.279 Base-Backbone interact. energy: 0.446 local terms energy: -233.233340 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -67.505 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -626.016230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.016230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.056132 (E_RNA) where: Base-Base interactions energy: -411.824 where: short stacking energy: -171.201 Base-Backbone interact. energy: 5.048 local terms energy: -220.280602 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -620.316184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.316184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.358576 (E_RNA) where: Base-Base interactions energy: -409.491 where: short stacking energy: -179.249 Base-Backbone interact. energy: -0.320 local terms energy: -211.548052 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -621.062046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.062046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.395820 (E_RNA) where: Base-Base interactions energy: -412.879 where: short stacking energy: -185.531 Base-Backbone interact. energy: -1.010 local terms energy: -209.507595 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -582.422487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.422487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.637391 (E_RNA) where: Base-Base interactions energy: -379.512 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.243 local terms energy: -204.882276 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -839.182195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.182195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.292110 (E_RNA) where: Base-Base interactions energy: -562.966 where: short stacking energy: -241.623 Base-Backbone interact. energy: -1.624 local terms energy: -275.701648 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -56.671 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -77.291 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -797.273807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.273807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.307791 (E_RNA) where: Base-Base interactions energy: -558.188 where: short stacking energy: -232.872 Base-Backbone interact. energy: -0.296 local terms energy: -239.823644 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -72.117 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -787.780288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.780288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.792230 (E_RNA) where: Base-Base interactions energy: -538.272 where: short stacking energy: -222.971 Base-Backbone interact. energy: -2.214 local terms energy: -248.306543 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -67.667 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -688.127408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.127408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.334357 (E_RNA) where: Base-Base interactions energy: -462.667 where: short stacking energy: -198.447 Base-Backbone interact. energy: -0.580 local terms energy: -226.087919 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -62.542 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -696.422330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.422330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.953285 (E_RNA) where: Base-Base interactions energy: -478.558 where: short stacking energy: -202.330 Base-Backbone interact. energy: 0.083 local terms energy: -220.478060 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -661.674341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.674341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.529726 (E_RNA) where: Base-Base interactions energy: -437.392 where: short stacking energy: -188.574 Base-Backbone interact. energy: -0.388 local terms energy: -224.750208 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -55.797 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -624.498486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.498486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.231873 (E_RNA) where: Base-Base interactions energy: -430.990 where: short stacking energy: -181.706 Base-Backbone interact. energy: 1.275 local terms energy: -195.516686 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -54.594 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -612.912073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.912073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.268075 (E_RNA) where: Base-Base interactions energy: -412.139 where: short stacking energy: -174.613 Base-Backbone interact. energy: -0.905 local terms energy: -202.223932 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -600.107118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.107118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.179230 (E_RNA) where: Base-Base interactions energy: -416.421 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.632 local terms energy: -187.126332 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -583.990914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.990914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.205654 (E_RNA) where: Base-Base interactions energy: -386.433 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.006 local terms energy: -200.766822 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -821.424778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.424778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.803695 (E_RNA) where: Base-Base interactions energy: -563.472 where: short stacking energy: -234.169 Base-Backbone interact. energy: -1.195 local terms energy: -258.136553 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -77.915 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -810.625675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.625675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.833583 (E_RNA) where: Base-Base interactions energy: -542.692 where: short stacking energy: -241.460 Base-Backbone interact. energy: -1.224 local terms energy: -267.917501 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -77.657 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -784.327284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.327284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.311589 (E_RNA) where: Base-Base interactions energy: -533.413 where: short stacking energy: -222.700 Base-Backbone interact. energy: -0.959 local terms energy: -250.939557 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -71.731 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -722.999197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.999197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.135421 (E_RNA) where: Base-Base interactions energy: -493.062 where: short stacking energy: -205.611 Base-Backbone interact. energy: 1.031 local terms energy: -232.104524 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -62.975 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -689.100113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.100113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.278402 (E_RNA) where: Base-Base interactions energy: -444.309 where: short stacking energy: -199.824 Base-Backbone interact. energy: -1.157 local terms energy: -244.812256 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -61.569 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -656.643296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.643296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.063827 (E_RNA) where: Base-Base interactions energy: -444.671 where: short stacking energy: -184.300 Base-Backbone interact. energy: 1.527 local terms energy: -213.920101 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -64.132 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -628.856659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.856659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.264125 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -180.738 Base-Backbone interact. energy: -0.485 local terms energy: -195.210276 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -56.811 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -612.222012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.222012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.561749 (E_RNA) where: Base-Base interactions energy: -428.086 where: short stacking energy: -173.544 Base-Backbone interact. energy: 6.353 local terms energy: -191.828133 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -615.307609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.307609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.955107 (E_RNA) where: Base-Base interactions energy: -424.290 where: short stacking energy: -179.656 Base-Backbone interact. energy: -0.244 local terms energy: -192.421890 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -53.408 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -587.146226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.146226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.764539 (E_RNA) where: Base-Base interactions energy: -383.861 where: short stacking energy: -166.374 Base-Backbone interact. energy: 0.593 local terms energy: -209.497058 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -818.237758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.237758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.493941 (E_RNA) where: Base-Base interactions energy: -566.434 where: short stacking energy: -240.513 Base-Backbone interact. energy: -1.376 local terms energy: -251.683894 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -70.312 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -810.280445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.280445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.012969 (E_RNA) where: Base-Base interactions energy: -554.776 where: short stacking energy: -239.596 Base-Backbone interact. energy: -1.783 local terms energy: -254.454263 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -80.195 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -774.190343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.190343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.609919 (E_RNA) where: Base-Base interactions energy: -535.167 where: short stacking energy: -223.234 Base-Backbone interact. energy: -0.484 local terms energy: -239.958523 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -67.994 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -683.870191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.870191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.910883 (E_RNA) where: Base-Base interactions energy: -460.733 where: short stacking energy: -201.146 Base-Backbone interact. energy: -0.412 local terms energy: -224.766056 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -62.612 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -676.022294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.022294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.438231 (E_RNA) where: Base-Base interactions energy: -458.419 where: short stacking energy: -207.478 Base-Backbone interact. energy: -0.179 local terms energy: -219.840576 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -63.621 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -644.113868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.113868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.457658 (E_RNA) where: Base-Base interactions energy: -417.814 where: short stacking energy: -187.005 Base-Backbone interact. energy: -0.061 local terms energy: -228.582854 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -59.565 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -649.993713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.993713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.824295 (E_RNA) where: Base-Base interactions energy: -452.483 where: short stacking energy: -203.492 Base-Backbone interact. energy: 1.638 local terms energy: -200.979040 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -59.195 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -623.434155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.434155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.973304 (E_RNA) where: Base-Base interactions energy: -413.805 where: short stacking energy: -160.988 Base-Backbone interact. energy: 0.626 local terms energy: -211.794576 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -601.511166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.511166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.735976 (E_RNA) where: Base-Base interactions energy: -397.518 where: short stacking energy: -166.464 Base-Backbone interact. energy: 1.468 local terms energy: -207.686292 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -599.714755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.714755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.375278 (E_RNA) where: Base-Base interactions energy: -397.950 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.575 local terms energy: -204.849953 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -813.313658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.313658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.633661 (E_RNA) where: Base-Base interactions energy: -560.054 where: short stacking energy: -238.299 Base-Backbone interact. energy: 0.811 local terms energy: -256.390703 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -73.627 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -785.964803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.964803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.523746 (E_RNA) where: Base-Base interactions energy: -539.754 where: short stacking energy: -228.172 Base-Backbone interact. energy: -0.074 local terms energy: -246.695649 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -64.357 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -779.687475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.687475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.428544 (E_RNA) where: Base-Base interactions energy: -534.212 where: short stacking energy: -223.301 Base-Backbone interact. energy: -0.361 local terms energy: -247.855482 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -75.167 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -726.479361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.479361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.834851 (E_RNA) where: Base-Base interactions energy: -498.483 where: short stacking energy: -196.349 Base-Backbone interact. energy: 0.299 local terms energy: -231.651083 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -679.659624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.659624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.022579 (E_RNA) where: Base-Base interactions energy: -460.050 where: short stacking energy: -198.891 Base-Backbone interact. energy: 0.472 local terms energy: -220.444844 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -55.482 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -649.717574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.717574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.885458 (E_RNA) where: Base-Base interactions energy: -438.725 where: short stacking energy: -192.919 Base-Backbone interact. energy: -1.591 local terms energy: -211.569035 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -651.057493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.057493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.148800 (E_RNA) where: Base-Base interactions energy: -445.774 where: short stacking energy: -192.048 Base-Backbone interact. energy: -1.604 local terms energy: -205.770299 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -56.431 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -623.368895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.368895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.815899 (E_RNA) where: Base-Base interactions energy: -417.413 where: short stacking energy: -180.204 Base-Backbone interact. energy: -0.454 local terms energy: -206.948640 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -576.615149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.615149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.171876 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -159.646 Base-Backbone interact. energy: -1.156 local terms energy: -195.258849 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -576.840229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.840229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.542603 (E_RNA) where: Base-Base interactions energy: -402.879 where: short stacking energy: -175.143 Base-Backbone interact. energy: -0.503 local terms energy: -180.161011 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -831.739065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.739065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.684019 (E_RNA) where: Base-Base interactions energy: -569.947 where: short stacking energy: -242.607 Base-Backbone interact. energy: 0.761 local terms energy: -264.498660 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -54.779 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -75.701 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -797.041779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.041779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.867455 (E_RNA) where: Base-Base interactions energy: -529.292 where: short stacking energy: -234.506 Base-Backbone interact. energy: -2.539 local terms energy: -267.036695 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -74.139 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -763.844554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.844554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.855514 (E_RNA) where: Base-Base interactions energy: -528.624 where: short stacking energy: -214.801 Base-Backbone interact. energy: -0.774 local terms energy: -237.457526 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -66.649 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -781.834781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.834781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.355585 (E_RNA) where: Base-Base interactions energy: -539.480 where: short stacking energy: -228.597 Base-Backbone interact. energy: 1.002 local terms energy: -244.877473 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -71.682 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -657.797405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.797405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.513568 (E_RNA) where: Base-Base interactions energy: -426.211 where: short stacking energy: -196.226 Base-Backbone interact. energy: -0.527 local terms energy: -233.775320 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -58.000 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -658.181928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.181928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.112336 (E_RNA) where: Base-Base interactions energy: -441.157 where: short stacking energy: -194.061 Base-Backbone interact. energy: -0.062 local terms energy: -217.893511 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -66.874 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -638.861731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.861731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.873003 (E_RNA) where: Base-Base interactions energy: -438.816 where: short stacking energy: -180.035 Base-Backbone interact. energy: -1.113 local terms energy: -199.944447 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -624.985130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.985130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.979834 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -174.778 Base-Backbone interact. energy: -0.450 local terms energy: -204.967161 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -55.531 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -593.400544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.400544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.048888 (E_RNA) where: Base-Base interactions energy: -398.428 where: short stacking energy: -175.169 Base-Backbone interact. energy: -0.434 local terms energy: -196.186738 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -600.190263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.190263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.773977 (E_RNA) where: Base-Base interactions energy: -382.953 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.593 local terms energy: -219.227927 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -55.962 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -821.312353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.312353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.551935 (E_RNA) where: Base-Base interactions energy: -569.804 where: short stacking energy: -238.396 Base-Backbone interact. energy: 0.084 local terms energy: -252.831577 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -76.129 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -794.711446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.711446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.823544 (E_RNA) where: Base-Base interactions energy: -547.206 where: short stacking energy: -220.837 Base-Backbone interact. energy: -0.323 local terms energy: -248.294710 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -66.487 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -765.528380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.528380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.524414 (E_RNA) where: Base-Base interactions energy: -535.076 where: short stacking energy: -215.385 Base-Backbone interact. energy: -0.286 local terms energy: -232.162035 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -776.443584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.443584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.251660 (E_RNA) where: Base-Base interactions energy: -541.838 where: short stacking energy: -230.095 Base-Backbone interact. energy: -0.277 local terms energy: -236.135902 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -74.506 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -690.195905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.195905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.414512 (E_RNA) where: Base-Base interactions energy: -475.803 where: short stacking energy: -210.083 Base-Backbone interact. energy: -0.237 local terms energy: -215.374655 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -67.615 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -654.633779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.633779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.935712 (E_RNA) where: Base-Base interactions energy: -448.414 where: short stacking energy: -192.094 Base-Backbone interact. energy: 0.229 local terms energy: -206.750980 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -61.695 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -616.765154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.765154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.962440 (E_RNA) where: Base-Base interactions energy: -408.318 where: short stacking energy: -182.944 Base-Backbone interact. energy: -0.397 local terms energy: -210.247776 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -61.209 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -614.435710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.435710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.386331 (E_RNA) where: Base-Base interactions energy: -397.723 where: short stacking energy: -171.138 Base-Backbone interact. energy: -0.131 local terms energy: -218.532247 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -612.197530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.197530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.454638 (E_RNA) where: Base-Base interactions energy: -414.316 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.899 local terms energy: -198.240203 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -59.751 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -570.665990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.665990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.210698 (E_RNA) where: Base-Base interactions energy: -388.580 where: short stacking energy: -164.556 Base-Backbone interact. energy: -1.439 local terms energy: -183.191869 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -819.595339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.595339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.008834 (E_RNA) where: Base-Base interactions energy: -564.727 where: short stacking energy: -247.893 Base-Backbone interact. energy: -1.050 local terms energy: -254.231341 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -74.058 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -789.111717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.111717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.883436 (E_RNA) where: Base-Base interactions energy: -562.467 where: short stacking energy: -214.920 Base-Backbone interact. energy: -1.809 local terms energy: -228.607835 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -65.180 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -796.271220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.271220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.495240 (E_RNA) where: Base-Base interactions energy: -549.326 where: short stacking energy: -228.950 Base-Backbone interact. energy: 2.035 local terms energy: -250.204531 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -74.672 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -775.719657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.719657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.092402 (E_RNA) where: Base-Base interactions energy: -533.136 where: short stacking energy: -211.334 Base-Backbone interact. energy: -1.406 local terms energy: -242.549606 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -73.192 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -662.453851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.453851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.750588 (E_RNA) where: Base-Base interactions energy: -456.795 where: short stacking energy: -198.700 Base-Backbone interact. energy: 1.228 local terms energy: -207.183016 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -686.724027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.724027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.820025 (E_RNA) where: Base-Base interactions energy: -465.561 where: short stacking energy: -205.276 Base-Backbone interact. energy: -1.109 local terms energy: -223.150374 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -60.778 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -626.851684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.851684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.837688 (E_RNA) where: Base-Base interactions energy: -424.767 where: short stacking energy: -186.329 Base-Backbone interact. energy: -0.505 local terms energy: -203.565401 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -54.469 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -610.782801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.782801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.592389 (E_RNA) where: Base-Base interactions energy: -396.909 where: short stacking energy: -176.181 Base-Backbone interact. energy: -0.574 local terms energy: -218.109944 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -603.018696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.018696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.051906 (E_RNA) where: Base-Base interactions energy: -396.870 where: short stacking energy: -175.728 Base-Backbone interact. energy: 2.332 local terms energy: -211.513834 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -602.407745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.407745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.975925 (E_RNA) where: Base-Base interactions energy: -408.560 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.098 local terms energy: -195.318166 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -839.159662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.159662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.220932 (E_RNA) where: Base-Base interactions energy: -579.776 where: short stacking energy: -238.904 Base-Backbone interact. energy: -1.103 local terms energy: -259.342777 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -819.178016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.178016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.981985 (E_RNA) where: Base-Base interactions energy: -563.242 where: short stacking energy: -240.199 Base-Backbone interact. energy: -0.166 local terms energy: -257.573941 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -78.794 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -774.734246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.734246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.705327 (E_RNA) where: Base-Base interactions energy: -521.101 where: short stacking energy: -223.806 Base-Backbone interact. energy: -0.747 local terms energy: -254.856916 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -74.709 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -774.833826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.833826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.842177 (E_RNA) where: Base-Base interactions energy: -522.105 where: short stacking energy: -221.837 Base-Backbone interact. energy: -0.074 local terms energy: -254.663391 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -70.498 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -707.931453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.931453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.808682 (E_RNA) where: Base-Base interactions energy: -500.102 where: short stacking energy: -204.964 Base-Backbone interact. energy: -0.499 local terms energy: -208.207443 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -658.791724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.791724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.488019 (E_RNA) where: Base-Base interactions energy: -447.354 where: short stacking energy: -200.044 Base-Backbone interact. energy: -0.299 local terms energy: -213.835537 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -632.965635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.965635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.793067 (E_RNA) where: Base-Base interactions energy: -409.344 where: short stacking energy: -188.267 Base-Backbone interact. energy: -0.402 local terms energy: -225.047092 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -57.281 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -635.894488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.894488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.155013 (E_RNA) where: Base-Base interactions energy: -412.128 where: short stacking energy: -180.689 Base-Backbone interact. energy: 0.099 local terms energy: -227.125885 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -56.069 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -598.727789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.727789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.687960 (E_RNA) where: Base-Base interactions energy: -411.466 where: short stacking energy: -179.367 Base-Backbone interact. energy: -1.034 local terms energy: -187.187685 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -598.265279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.265279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.551441 (E_RNA) where: Base-Base interactions energy: -408.995 where: short stacking energy: -171.510 Base-Backbone interact. energy: -2.061 local terms energy: -188.495501 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -814.619836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.619836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.109016 (E_RNA) where: Base-Base interactions energy: -557.439 where: short stacking energy: -227.680 Base-Backbone interact. energy: -1.602 local terms energy: -256.067761 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -75.692 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -801.871179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.871179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.712164 (E_RNA) where: Base-Base interactions energy: -535.060 where: short stacking energy: -228.675 Base-Backbone interact. energy: -0.128 local terms energy: -268.524140 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -79.539 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -777.524584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.524584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.993316 (E_RNA) where: Base-Base interactions energy: -541.053 where: short stacking energy: -228.607 Base-Backbone interact. energy: 0.979 local terms energy: -237.919249 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -71.967 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -769.912128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.912128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.764414 (E_RNA) where: Base-Base interactions energy: -534.801 where: short stacking energy: -225.195 Base-Backbone interact. energy: -0.691 local terms energy: -236.272513 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -77.525 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -738.354016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.354016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.285698 (E_RNA) where: Base-Base interactions energy: -508.327 where: short stacking energy: -193.775 Base-Backbone interact. energy: -2.006 local terms energy: -229.952938 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -69.014 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -655.693923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.693923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.661620 (E_RNA) where: Base-Base interactions energy: -434.613 where: short stacking energy: -197.302 Base-Backbone interact. energy: -0.110 local terms energy: -222.938798 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -56.482 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -627.372231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.372231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.483337 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -173.645 Base-Backbone interact. energy: 2.431 local terms energy: -201.441680 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -640.332007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.332007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.983742 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -186.106 Base-Backbone interact. energy: 1.422 local terms energy: -212.737555 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -57.210 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -608.337713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.337713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.853498 (E_RNA) where: Base-Base interactions energy: -398.041 where: short stacking energy: -164.657 Base-Backbone interact. energy: 1.846 local terms energy: -214.658634 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -588.691815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.691815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.319269 (E_RNA) where: Base-Base interactions energy: -393.822 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.188 local terms energy: -196.309231 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -833.808917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.808917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.646592 (E_RNA) where: Base-Base interactions energy: -567.313 where: short stacking energy: -239.542 Base-Backbone interact. energy: -1.544 local terms energy: -265.789979 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -57.643 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -71.210 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -813.537762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.537762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.196474 (E_RNA) where: Base-Base interactions energy: -554.735 where: short stacking energy: -246.945 Base-Backbone interact. energy: -0.130 local terms energy: -261.331101 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -82.924 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -782.391376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.391376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.393389 (E_RNA) where: Base-Base interactions energy: -539.413 where: short stacking energy: -222.600 Base-Backbone interact. energy: -1.678 local terms energy: -242.302962 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -56.833 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -65.273 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -792.108193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.108193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.870960 (E_RNA) where: Base-Base interactions energy: -535.823 where: short stacking energy: -216.839 Base-Backbone interact. energy: -0.864 local terms energy: -256.183972 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -75.267 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -733.468812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.468812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.866238 (E_RNA) where: Base-Base interactions energy: -509.508 where: short stacking energy: -215.106 Base-Backbone interact. energy: 2.204 local terms energy: -228.562241 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -66.033 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -663.561970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.561970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.257876 (E_RNA) where: Base-Base interactions energy: -441.998 where: short stacking energy: -189.062 Base-Backbone interact. energy: -0.246 local terms energy: -223.013931 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -66.591 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -638.104204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.104204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.766942 (E_RNA) where: Base-Base interactions energy: -426.886 where: short stacking energy: -181.170 Base-Backbone interact. energy: 0.454 local terms energy: -213.334724 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -622.591828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.591828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.308628 (E_RNA) where: Base-Base interactions energy: -415.136 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.390 local terms energy: -208.782998 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -57.072 Dist. restrs. and SS energy: 1.717 (S_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: 471 Temperature: 1.300000 Total energy: -603.015171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.015171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.661897 (E_RNA) where: Base-Base interactions energy: -413.225 where: short stacking energy: -173.808 Base-Backbone interact. energy: 2.839 local terms energy: -193.276075 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -578.482951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.482951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369319 (E_RNA) where: Base-Base interactions energy: -399.611 where: short stacking energy: -172.315 Base-Backbone interact. energy: -0.311 local terms energy: -180.447301 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -818.676710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.676710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.392427 (E_RNA) where: Base-Base interactions energy: -566.406 where: short stacking energy: -233.529 Base-Backbone interact. energy: -0.767 local terms energy: -252.218854 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -72.778 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -821.414307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.414307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.754848 (E_RNA) where: Base-Base interactions energy: -561.548 where: short stacking energy: -233.076 Base-Backbone interact. energy: -0.849 local terms energy: -262.358602 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -73.436 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -799.334618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.334618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.743011 (E_RNA) where: Base-Base interactions energy: -547.147 where: short stacking energy: -232.161 Base-Backbone interact. energy: -0.007 local terms energy: -253.588992 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -76.976 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -794.038125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.038125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.906805 (E_RNA) where: Base-Base interactions energy: -536.610 where: short stacking energy: -228.375 Base-Backbone interact. energy: -1.148 local terms energy: -258.148479 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -54.729 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -71.188 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -751.948307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.948307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.483779 (E_RNA) where: Base-Base interactions energy: -518.756 where: short stacking energy: -215.137 Base-Backbone interact. energy: -2.909 local terms energy: -233.818780 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -650.145185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.145185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.184250 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -175.825 Base-Backbone interact. energy: -0.411 local terms energy: -221.263736 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -59.206 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -633.826218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.826218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.127569 (E_RNA) where: Base-Base interactions energy: -423.022 where: short stacking energy: -179.948 Base-Backbone interact. energy: -0.476 local terms energy: -211.629555 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -59.263 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -634.175235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.175235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.169934 (E_RNA) where: Base-Base interactions energy: -435.906 where: short stacking energy: -190.873 Base-Backbone interact. energy: -0.453 local terms energy: -200.810497 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -56.407 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -596.102269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.102269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.198908 (E_RNA) where: Base-Base interactions energy: -404.923 where: short stacking energy: -171.190 Base-Backbone interact. energy: -1.340 local terms energy: -190.936634 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -600.285349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.285349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.162274 (E_RNA) where: Base-Base interactions energy: -398.227 where: short stacking energy: -180.015 Base-Backbone interact. energy: -0.270 local terms energy: -203.664461 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -56.751 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -811.347023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.347023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.058951 (E_RNA) where: Base-Base interactions energy: -550.153 where: short stacking energy: -238.626 Base-Backbone interact. energy: -1.299 local terms energy: -262.607059 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -73.580 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -798.916714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.916714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.156590 (E_RNA) where: Base-Base interactions energy: -562.272 where: short stacking energy: -226.624 Base-Backbone interact. energy: -0.307 local terms energy: -238.576964 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -73.714 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -795.622974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.622974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.663215 (E_RNA) where: Base-Base interactions energy: -544.812 where: short stacking energy: -232.598 Base-Backbone interact. energy: -1.251 local terms energy: -250.599713 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -74.651 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -791.408501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.408501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.002894 (E_RNA) where: Base-Base interactions energy: -555.471 where: short stacking energy: -233.384 Base-Backbone interact. energy: -0.576 local terms energy: -238.955161 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -66.033 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -765.336557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.336557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.905677 (E_RNA) where: Base-Base interactions energy: -539.213 where: short stacking energy: -224.781 Base-Backbone interact. energy: -0.219 local terms energy: -227.473155 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -67.642 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -649.356313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.356313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.669648 (E_RNA) where: Base-Base interactions energy: -447.991 where: short stacking energy: -184.899 Base-Backbone interact. energy: -0.582 local terms energy: -203.097252 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -629.877091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.877091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.887236 (E_RNA) where: Base-Base interactions energy: -421.817 where: short stacking energy: -175.158 Base-Backbone interact. energy: -0.871 local terms energy: -208.199087 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -55.876 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -626.175052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.175052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.119659 (E_RNA) where: Base-Base interactions energy: -422.222 where: short stacking energy: -186.695 Base-Backbone interact. energy: 0.654 local terms energy: -206.551474 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -588.895929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.895929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.896087 (E_RNA) where: Base-Base interactions energy: -388.874 where: short stacking energy: -171.674 Base-Backbone interact. energy: -1.202 local terms energy: -201.820739 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: 3.000 (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: 473 Temperature: 1.350000 Total energy: -586.565022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.637623 (E_RNA) where: Base-Base interactions energy: -391.875 where: short stacking energy: -162.868 Base-Backbone interact. energy: 0.109 local terms energy: -196.871667 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -817.820232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.820232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.036506 (E_RNA) where: Base-Base interactions energy: -551.766 where: short stacking energy: -233.757 Base-Backbone interact. energy: -1.150 local terms energy: -267.119781 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -79.280 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -794.264191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.264191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.048216 (E_RNA) where: Base-Base interactions energy: -534.832 where: short stacking energy: -221.948 Base-Backbone interact. energy: -1.420 local terms energy: -258.795792 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -65.593 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -803.116851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.116851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.123065 (E_RNA) where: Base-Base interactions energy: -560.553 where: short stacking energy: -232.558 Base-Backbone interact. energy: -0.587 local terms energy: -245.982549 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -79.759 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -782.709672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.709672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.159923 (E_RNA) where: Base-Base interactions energy: -533.596 where: short stacking energy: -232.628 Base-Backbone interact. energy: -0.938 local terms energy: -252.626050 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -75.339 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -745.039001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.039001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.266868 (E_RNA) where: Base-Base interactions energy: -508.247 where: short stacking energy: -207.101 Base-Backbone interact. energy: -0.074 local terms energy: -238.945993 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -70.395 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -642.745434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.745434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.023313 (E_RNA) where: Base-Base interactions energy: -438.304 where: short stacking energy: -192.651 Base-Backbone interact. energy: -0.070 local terms energy: -205.648799 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -56.364 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -642.007404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.007404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.868824 (E_RNA) where: Base-Base interactions energy: -436.996 where: short stacking energy: -187.904 Base-Backbone interact. energy: -0.577 local terms energy: -206.296398 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -606.336395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.336395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.201367 (E_RNA) where: Base-Base interactions energy: -409.313 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.582 local terms energy: -203.306168 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -595.786090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.786090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.191020 (E_RNA) where: Base-Base interactions energy: -408.626 where: short stacking energy: -176.245 Base-Backbone interact. energy: 5.331 local terms energy: -193.896560 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -52.765 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -571.282027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.282027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.973070 (E_RNA) where: Base-Base interactions energy: -386.233 where: short stacking energy: -163.603 Base-Backbone interact. energy: 0.175 local terms energy: -186.915021 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -808.129897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.129897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.081461 (E_RNA) where: Base-Base interactions energy: -547.601 where: short stacking energy: -246.250 Base-Backbone interact. energy: -0.189 local terms energy: -261.291779 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -54.026 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -76.820 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -803.383266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.383266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.530607 (E_RNA) where: Base-Base interactions energy: -540.031 where: short stacking energy: -230.826 Base-Backbone interact. energy: 1.544 local terms energy: -266.043885 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -76.857 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -793.593448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.593448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.260139 (E_RNA) where: Base-Base interactions energy: -539.314 where: short stacking energy: -236.566 Base-Backbone interact. energy: -1.249 local terms energy: -253.697205 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -77.398 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -740.716505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.716505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.221191 (E_RNA) where: Base-Base interactions energy: -515.467 where: short stacking energy: -213.166 Base-Backbone interact. energy: -1.780 local terms energy: -226.973946 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -65.332 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -764.053412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.053412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.436786 (E_RNA) where: Base-Base interactions energy: -523.266 where: short stacking energy: -227.147 Base-Backbone interact. energy: 1.470 local terms energy: -243.640661 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -72.964 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -673.012732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.012732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.717972 (E_RNA) where: Base-Base interactions energy: -467.037 where: short stacking energy: -191.758 Base-Backbone interact. energy: -0.106 local terms energy: -206.574350 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -55.156 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -638.611969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.611969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.558661 (E_RNA) where: Base-Base interactions energy: -424.948 where: short stacking energy: -190.793 Base-Backbone interact. energy: -0.008 local terms energy: -215.602517 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -55.596 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -606.360067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.360067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.055705 (E_RNA) where: Base-Base interactions energy: -406.438 where: short stacking energy: -177.936 Base-Backbone interact. energy: -0.273 local terms energy: -202.344315 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -597.621132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.621132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.754012 (E_RNA) where: Base-Base interactions energy: -406.166 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.681 local terms energy: -193.906985 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 3.133 (S_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: 475 Temperature: 1.350000 Total energy: -592.185006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.185006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.733164 (E_RNA) where: Base-Base interactions energy: -395.971 where: short stacking energy: -163.496 Base-Backbone interact. energy: 3.333 local terms energy: -200.094275 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -52.732 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -801.020012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.020012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.382888 (E_RNA) where: Base-Base interactions energy: -545.374 where: short stacking energy: -234.636 Base-Backbone interact. energy: -0.247 local terms energy: -258.762353 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -67.978 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -827.523557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.523557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.150640 (E_RNA) where: Base-Base interactions energy: -563.119 where: short stacking energy: -245.498 Base-Backbone interact. energy: -1.256 local terms energy: -263.775163 where: bonds (distance) C4'-P energy: -52.753 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -83.200 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -794.134722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.134722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.970118 (E_RNA) where: Base-Base interactions energy: -546.023 where: short stacking energy: -231.020 Base-Backbone interact. energy: -1.168 local terms energy: -247.779688 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -77.630 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -756.883927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.883927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.321811 (E_RNA) where: Base-Base interactions energy: -539.488 where: short stacking energy: -220.654 Base-Backbone interact. energy: 0.437 local terms energy: -219.270774 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -67.164 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -785.113925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.113925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.691187 (E_RNA) where: Base-Base interactions energy: -548.521 where: short stacking energy: -225.822 Base-Backbone interact. energy: -0.594 local terms energy: -237.576356 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -73.706 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -670.148162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.148162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.782431 (E_RNA) where: Base-Base interactions energy: -447.042 where: short stacking energy: -191.790 Base-Backbone interact. energy: -0.655 local terms energy: -226.085475 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -53.484 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -627.500631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.500631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.538124 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -169.275 Base-Backbone interact. energy: 1.742 local terms energy: -217.718535 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -638.572298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.572298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.865346 (E_RNA) where: Base-Base interactions energy: -423.840 where: short stacking energy: -198.586 Base-Backbone interact. energy: -0.004 local terms energy: -216.021248 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -68.151 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -607.148977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.148977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.715448 (E_RNA) where: Base-Base interactions energy: -394.228 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.571 local terms energy: -213.916535 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -581.002256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.002256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.891698 (E_RNA) where: Base-Base interactions energy: -383.825 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.121 local terms energy: -199.946203 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -819.605174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.605174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.042809 (E_RNA) where: Base-Base interactions energy: -566.685 where: short stacking energy: -239.700 Base-Backbone interact. energy: 0.113 local terms energy: -255.471436 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -72.269 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -806.637015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.637015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.041257 (E_RNA) where: Base-Base interactions energy: -551.536 where: short stacking energy: -237.036 Base-Backbone interact. energy: -2.480 local terms energy: -253.024758 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -77.134 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -795.483873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.483873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.984694 (E_RNA) where: Base-Base interactions energy: -541.653 where: short stacking energy: -237.051 Base-Backbone interact. energy: -1.081 local terms energy: -253.250408 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -58.963 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -71.977 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -784.335372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.335372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.206278 (E_RNA) where: Base-Base interactions energy: -526.656 where: short stacking energy: -234.548 Base-Backbone interact. energy: 4.058 local terms energy: -263.607433 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -80.209 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -734.315557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.315557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.864202 (E_RNA) where: Base-Base interactions energy: -511.248 where: short stacking energy: -213.308 Base-Backbone interact. energy: -0.130 local terms energy: -225.486657 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -63.609 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -661.960032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.960032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.718357 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -184.818 Base-Backbone interact. energy: -1.846 local terms energy: -234.112436 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -58.339 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -628.745402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.745402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.924992 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -183.289 Base-Backbone interact. energy: -0.389 local terms energy: -204.568515 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -614.799923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.799923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.199787 (E_RNA) where: Base-Base interactions energy: -411.654 where: short stacking energy: -181.766 Base-Backbone interact. energy: -0.246 local terms energy: -204.299218 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -55.557 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -608.805610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.805610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.763997 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -188.650 Base-Backbone interact. energy: -0.372 local terms energy: -206.585886 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -61.023 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -596.140143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.140143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.009145 (E_RNA) where: Base-Base interactions energy: -407.471 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.474 local terms energy: -190.063957 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -816.395036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.395036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.336645 (E_RNA) where: Base-Base interactions energy: -549.937 where: short stacking energy: -239.440 Base-Backbone interact. energy: -1.990 local terms energy: -265.409528 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -74.178 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -811.296285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.296285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.965296 (E_RNA) where: Base-Base interactions energy: -552.779 where: short stacking energy: -237.053 Base-Backbone interact. energy: -0.662 local terms energy: -259.524007 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -75.166 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -787.619025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.619025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.124262 (E_RNA) where: Base-Base interactions energy: -542.834 where: short stacking energy: -220.294 Base-Backbone interact. energy: -2.196 local terms energy: -244.094584 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -71.928 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -784.983153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.983153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.500947 (E_RNA) where: Base-Base interactions energy: -532.244 where: short stacking energy: -223.363 Base-Backbone interact. energy: -0.203 local terms energy: -255.053886 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -79.713 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -691.940670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.940670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.787554 (E_RNA) where: Base-Base interactions energy: -479.286 where: short stacking energy: -203.400 Base-Backbone interact. energy: -0.522 local terms energy: -212.979898 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -58.045 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -665.939917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.939917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.384023 (E_RNA) where: Base-Base interactions energy: -452.853 where: short stacking energy: -185.001 Base-Backbone interact. energy: -0.195 local terms energy: -213.336416 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -638.192842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.192842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.643732 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -179.500 Base-Backbone interact. energy: -0.312 local terms energy: -215.742233 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -616.270506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.270506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.222526 (E_RNA) where: Base-Base interactions energy: -414.385 where: short stacking energy: -168.688 Base-Backbone interact. energy: -1.159 local terms energy: -201.679503 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -54.123 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -605.586005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.586005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.509825 (E_RNA) where: Base-Base interactions energy: -389.783 where: short stacking energy: -161.998 Base-Backbone interact. energy: 1.265 local terms energy: -217.991495 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -53.876 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -592.599492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.599492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.031450 (E_RNA) where: Base-Base interactions energy: -396.832 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.689 local terms energy: -196.511097 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -811.868501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.868501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.626992 (E_RNA) where: Base-Base interactions energy: -560.358 where: short stacking energy: -227.251 Base-Backbone interact. energy: -1.108 local terms energy: -252.160921 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -55.208 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -72.940 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -797.290293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.290293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.561898 (E_RNA) where: Base-Base interactions energy: -544.759 where: short stacking energy: -222.167 Base-Backbone interact. energy: -1.160 local terms energy: -252.642319 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -69.998 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -778.894977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.894977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.503691 (E_RNA) where: Base-Base interactions energy: -537.882 where: short stacking energy: -228.103 Base-Backbone interact. energy: -0.227 local terms energy: -241.395274 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -72.866 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -778.049234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.049234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.758608 (E_RNA) where: Base-Base interactions energy: -537.810 where: short stacking energy: -227.893 Base-Backbone interact. energy: 0.049 local terms energy: -241.997562 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -75.753 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -694.038651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.038651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.913769 (E_RNA) where: Base-Base interactions energy: -476.355 where: short stacking energy: -201.865 Base-Backbone interact. energy: -1.121 local terms energy: -221.437767 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -60.048 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -659.502351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.502351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.281593 (E_RNA) where: Base-Base interactions energy: -442.293 where: short stacking energy: -191.356 Base-Backbone interact. energy: -0.665 local terms energy: -217.323794 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -58.574 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -654.806623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.806623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.368768 (E_RNA) where: Base-Base interactions energy: -446.749 where: short stacking energy: -194.750 Base-Backbone interact. energy: -1.109 local terms energy: -208.511309 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -63.593 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -619.401564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.401564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.139078 (E_RNA) where: Base-Base interactions energy: -407.668 where: short stacking energy: -178.828 Base-Backbone interact. energy: -0.769 local terms energy: -213.701536 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -599.767810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.767810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.761627 (E_RNA) where: Base-Base interactions energy: -407.421 where: short stacking energy: -179.128 Base-Backbone interact. energy: -2.059 local terms energy: -194.281890 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -583.766589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.766589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.016751 (E_RNA) where: Base-Base interactions energy: -404.095 where: short stacking energy: -170.739 Base-Backbone interact. energy: 1.660 local terms energy: -183.581679 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -821.221203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.221203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.261599 (E_RNA) where: Base-Base interactions energy: -560.200 where: short stacking energy: -247.477 Base-Backbone interact. energy: -0.710 local terms energy: -261.350892 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -80.497 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -821.038460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.038460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.365220 (E_RNA) where: Base-Base interactions energy: -556.914 where: short stacking energy: -253.049 Base-Backbone interact. energy: 0.267 local terms energy: -266.718381 where: bonds (distance) C4'-P energy: -54.163 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -77.027 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -789.779710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.779710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.469911 (E_RNA) where: Base-Base interactions energy: -549.684 where: short stacking energy: -235.011 Base-Backbone interact. energy: 0.703 local terms energy: -241.488393 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -72.930 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -762.109373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.109373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.984296 (E_RNA) where: Base-Base interactions energy: -521.894 where: short stacking energy: -218.791 Base-Backbone interact. energy: -0.083 local terms energy: -242.006956 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -68.886 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -675.245130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.245130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.172718 (E_RNA) where: Base-Base interactions energy: -466.278 where: short stacking energy: -199.781 Base-Backbone interact. energy: -0.373 local terms energy: -210.522436 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -60.931 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -662.044116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.044116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.777854 (E_RNA) where: Base-Base interactions energy: -452.373 where: short stacking energy: -207.207 Base-Backbone interact. energy: -0.115 local terms energy: -210.289575 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -65.417 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -644.508566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.508566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.934918 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -187.943 Base-Backbone interact. energy: -0.355 local terms energy: -215.979093 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -64.377 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -641.232883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.232883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.447862 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -182.751 Base-Backbone interact. energy: -1.383 local terms energy: -218.520462 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -59.571 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -599.200022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.200022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.077148 (E_RNA) where: Base-Base interactions energy: -421.955 where: short stacking energy: -178.731 Base-Backbone interact. energy: 0.314 local terms energy: -178.436877 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -593.652457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.652457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.917205 (E_RNA) where: Base-Base interactions energy: -400.881 where: short stacking energy: -173.767 Base-Backbone interact. energy: -1.145 local terms energy: -192.890747 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -809.811263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.811263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.369080 (E_RNA) where: Base-Base interactions energy: -551.500 where: short stacking energy: -239.287 Base-Backbone interact. energy: 0.043 local terms energy: -258.912632 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -68.705 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -818.135453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.135453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.733655 (E_RNA) where: Base-Base interactions energy: -567.462 where: short stacking energy: -236.927 Base-Backbone interact. energy: -0.099 local terms energy: -252.172048 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -76.194 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -777.183550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.183550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.147710 (E_RNA) where: Base-Base interactions energy: -533.959 where: short stacking energy: -221.943 Base-Backbone interact. energy: -0.389 local terms energy: -243.799092 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -75.100 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -755.303899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.303899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.861005 (E_RNA) where: Base-Base interactions energy: -522.590 where: short stacking energy: -214.986 Base-Backbone interact. energy: -0.777 local terms energy: -233.493388 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -71.515 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -687.318271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.318271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.062023 (E_RNA) where: Base-Base interactions energy: -479.343 where: short stacking energy: -203.987 Base-Backbone interact. energy: -1.166 local terms energy: -209.552695 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -54.997 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -666.824916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.824916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.754684 (E_RNA) where: Base-Base interactions energy: -455.260 where: short stacking energy: -200.729 Base-Backbone interact. energy: 0.108 local terms energy: -212.602843 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -61.846 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -634.290776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.290776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.230017 (E_RNA) where: Base-Base interactions energy: -416.469 where: short stacking energy: -173.103 Base-Backbone interact. energy: -1.933 local terms energy: -217.827912 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -631.900001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.900001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.643709 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -179.783 Base-Backbone interact. energy: 1.242 local terms energy: -202.549217 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -58.884 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -602.208311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.208311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.752220 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -178.179 Base-Backbone interact. energy: -1.835 local terms energy: -189.329216 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -618.111263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.111263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.694494 (E_RNA) where: Base-Base interactions energy: -418.010 where: short stacking energy: -181.880 Base-Backbone interact. energy: -0.505 local terms energy: -203.179538 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -840.168111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.168111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.833693 (E_RNA) where: Base-Base interactions energy: -571.673 where: short stacking energy: -240.248 Base-Backbone interact. energy: 3.029 local terms energy: -273.189580 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -80.619 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -802.955392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.955392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.231753 (E_RNA) where: Base-Base interactions energy: -554.468 where: short stacking energy: -237.123 Base-Backbone interact. energy: -1.171 local terms energy: -248.592927 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -77.530 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -770.965668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.965668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.759210 (E_RNA) where: Base-Base interactions energy: -522.463 where: short stacking energy: -214.878 Base-Backbone interact. energy: 0.150 local terms energy: -251.446091 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -71.625 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -756.262341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.262341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.210989 (E_RNA) where: Base-Base interactions energy: -510.965 where: short stacking energy: -199.384 Base-Backbone interact. energy: -1.101 local terms energy: -246.145436 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -67.712 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -682.176977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.176977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.999423 (E_RNA) where: Base-Base interactions energy: -449.386 where: short stacking energy: -208.700 Base-Backbone interact. energy: 0.078 local terms energy: -234.691775 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -64.617 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -658.485618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.485618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.744446 (E_RNA) where: Base-Base interactions energy: -446.246 where: short stacking energy: -194.485 Base-Backbone interact. energy: 0.716 local terms energy: -214.214486 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -643.672018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.672018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.761191 (E_RNA) where: Base-Base interactions energy: -424.901 where: short stacking energy: -185.899 Base-Backbone interact. energy: -0.627 local terms energy: -222.233183 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -58.125 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -622.496976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.496976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.405324 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -174.784 Base-Backbone interact. energy: -1.380 local terms energy: -206.219321 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -594.704018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.704018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.432632 (E_RNA) where: Base-Base interactions energy: -404.676 where: short stacking energy: -169.628 Base-Backbone interact. energy: 0.607 local terms energy: -194.363481 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -585.927333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.927333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.744798 (E_RNA) where: Base-Base interactions energy: -392.833 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.343 local terms energy: -195.568380 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -837.889079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.889079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.075961 (E_RNA) where: Base-Base interactions energy: -565.152 where: short stacking energy: -254.277 Base-Backbone interact. energy: -0.787 local terms energy: -274.137911 where: bonds (distance) C4'-P energy: -51.382 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -83.203 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -804.556505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.556505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.630069 (E_RNA) where: Base-Base interactions energy: -557.289 where: short stacking energy: -239.085 Base-Backbone interact. energy: 2.079 local terms energy: -250.419263 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -79.504 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -780.271993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.271993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.482664 (E_RNA) where: Base-Base interactions energy: -537.874 where: short stacking energy: -227.242 Base-Backbone interact. energy: -0.450 local terms energy: -246.159321 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -68.460 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -772.447077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.447077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.260720 (E_RNA) where: Base-Base interactions energy: -541.474 where: short stacking energy: -224.239 Base-Backbone interact. energy: -0.291 local terms energy: -231.495519 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -69.606 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -676.121973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.121973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.587770 (E_RNA) where: Base-Base interactions energy: -457.824 where: short stacking energy: -202.591 Base-Backbone interact. energy: -0.887 local terms energy: -219.876914 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -60.511 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -666.276854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.276854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.175553 (E_RNA) where: Base-Base interactions energy: -463.957 where: short stacking energy: -199.473 Base-Backbone interact. energy: 0.914 local terms energy: -204.132450 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -53.727 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -643.294199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.294199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.523009 (E_RNA) where: Base-Base interactions energy: -432.099 where: short stacking energy: -189.424 Base-Backbone interact. energy: -0.768 local terms energy: -212.656102 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -686.182370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.182370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.827990 (E_RNA) where: Base-Base interactions energy: -466.777 where: short stacking energy: -194.724 Base-Backbone interact. energy: -2.373 local terms energy: -221.677612 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -61.445 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -597.599113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.599113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.579121 (E_RNA) where: Base-Base interactions energy: -391.833 where: short stacking energy: -166.903 Base-Backbone interact. energy: 2.352 local terms energy: -210.098220 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -597.149400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.149400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.712608 (E_RNA) where: Base-Base interactions energy: -403.896 where: short stacking energy: -162.955 Base-Backbone interact. energy: 3.012 local terms energy: -197.828375 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -822.714508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.714508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.090460 (E_RNA) where: Base-Base interactions energy: -558.364 where: short stacking energy: -237.218 Base-Backbone interact. energy: -1.040 local terms energy: -263.685850 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -77.078 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -811.980559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.980559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.675729 (E_RNA) where: Base-Base interactions energy: -554.480 where: short stacking energy: -235.669 Base-Backbone interact. energy: -0.929 local terms energy: -258.266212 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -78.679 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -777.611901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.611901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.539721 (E_RNA) where: Base-Base interactions energy: -524.458 where: short stacking energy: -221.178 Base-Backbone interact. energy: -1.071 local terms energy: -254.011188 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -72.561 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -777.839038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.839038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.783982 (E_RNA) where: Base-Base interactions energy: -534.023 where: short stacking energy: -224.961 Base-Backbone interact. energy: -1.321 local terms energy: -244.439545 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -75.693 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -683.953781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.953781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.689647 (E_RNA) where: Base-Base interactions energy: -455.395 where: short stacking energy: -199.933 Base-Backbone interact. energy: -0.181 local terms energy: -230.113880 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -655.099810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.099810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.249334 (E_RNA) where: Base-Base interactions energy: -436.333 where: short stacking energy: -185.378 Base-Backbone interact. energy: -0.536 local terms energy: -219.379593 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -56.812 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -720.220932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.220932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.168339 (E_RNA) where: Base-Base interactions energy: -477.736 where: short stacking energy: -199.609 Base-Backbone interact. energy: -0.282 local terms energy: -244.150691 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -70.586 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -618.336668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.336668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.534175 (E_RNA) where: Base-Base interactions energy: -414.608 where: short stacking energy: -180.257 Base-Backbone interact. energy: -2.015 local terms energy: -202.911787 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -605.086628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.086628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.136538 (E_RNA) where: Base-Base interactions energy: -407.177 where: short stacking energy: -180.136 Base-Backbone interact. energy: -0.414 local terms energy: -199.545500 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -593.769922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.769922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.329350 (E_RNA) where: Base-Base interactions energy: -419.960 where: short stacking energy: -174.671 Base-Backbone interact. energy: -0.877 local terms energy: -174.492980 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -830.134153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.134153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.147828 (E_RNA) where: Base-Base interactions energy: -566.573 where: short stacking energy: -239.638 Base-Backbone interact. energy: -1.990 local terms energy: -262.584709 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -81.466 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -815.231846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.231846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.381591 (E_RNA) where: Base-Base interactions energy: -561.456 where: short stacking energy: -239.536 Base-Backbone interact. energy: -0.578 local terms energy: -257.347896 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -74.966 Dist. restrs. and SS energy: 4.150 (S_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: 485 Temperature: 1.000000 Total energy: -797.852982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.852982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.090717 (E_RNA) where: Base-Base interactions energy: -552.160 where: short stacking energy: -240.304 Base-Backbone interact. energy: -0.170 local terms energy: -246.760535 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -75.151 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -765.602670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.602670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.976055 (E_RNA) where: Base-Base interactions energy: -525.258 where: short stacking energy: -224.388 Base-Backbone interact. energy: -0.395 local terms energy: -241.323187 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -68.389 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -655.640400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.640400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.917681 (E_RNA) where: Base-Base interactions energy: -441.439 where: short stacking energy: -215.034 Base-Backbone interact. energy: -0.883 local terms energy: -215.595729 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -63.562 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. 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: -729.731986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.731986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.045722 (E_RNA) where: Base-Base interactions energy: -500.152 where: short stacking energy: -224.083 Base-Backbone interact. energy: -0.877 local terms energy: -231.016797 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -69.325 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -629.389275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.389275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.357774 (E_RNA) where: Base-Base interactions energy: -420.796 where: short stacking energy: -173.410 Base-Backbone interact. energy: 0.123 local terms energy: -210.684508 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -632.930984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.930984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.158921 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -175.838 Base-Backbone interact. energy: -0.605 local terms energy: -211.345827 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -56.995 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -629.845294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.845294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.400334 (E_RNA) where: Base-Base interactions energy: -419.866 where: short stacking energy: -185.077 Base-Backbone interact. energy: 0.093 local terms energy: -211.626855 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -57.644 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -586.946196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.946196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527103 (E_RNA) where: Base-Base interactions energy: -403.370 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.884 local terms energy: -184.273103 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -817.606371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.606371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.414282 (E_RNA) where: Base-Base interactions energy: -554.973 where: short stacking energy: -224.296 Base-Backbone interact. energy: -0.410 local terms energy: -265.031067 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -59.463 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -75.449 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -826.076075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.076075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.761610 (E_RNA) where: Base-Base interactions energy: -566.369 where: short stacking energy: -250.605 Base-Backbone interact. energy: -1.081 local terms energy: -260.310773 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -76.793 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -796.376274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.376274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.774834 (E_RNA) where: Base-Base interactions energy: -552.629 where: short stacking energy: -239.061 Base-Backbone interact. energy: -1.872 local terms energy: -242.274052 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -75.856 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -768.353166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.353166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.563390 (E_RNA) where: Base-Base interactions energy: -517.278 where: short stacking energy: -222.159 Base-Backbone interact. energy: -0.400 local terms energy: -251.885515 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -67.255 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -742.135623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.135623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.765181 (E_RNA) where: Base-Base interactions energy: -510.498 where: short stacking energy: -208.382 Base-Backbone interact. energy: -1.671 local terms energy: -231.596760 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -69.050 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -673.459134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.459134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.192040 (E_RNA) where: Base-Base interactions energy: -440.660 where: short stacking energy: -195.216 Base-Backbone interact. energy: -0.805 local terms energy: -232.726726 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -57.482 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -659.057070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.057070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.124320 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -193.317 Base-Backbone interact. energy: -0.196 local terms energy: -229.026586 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -60.542 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -616.523267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.523267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.637795 (E_RNA) where: Base-Base interactions energy: -436.244 where: short stacking energy: -179.166 Base-Backbone interact. energy: -0.300 local terms energy: -182.094707 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -623.379797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.379797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.793782 (E_RNA) where: Base-Base interactions energy: -421.191 where: short stacking energy: -187.807 Base-Backbone interact. energy: -1.643 local terms energy: -201.959347 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -57.086 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -592.863777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.863777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.583709 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -171.084 Base-Backbone interact. energy: 0.209 local terms energy: -210.841906 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -823.357544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.357544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.488671 (E_RNA) where: Base-Base interactions energy: -565.322 where: short stacking energy: -240.627 Base-Backbone interact. energy: -0.347 local terms energy: -259.818839 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -58.732 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -76.887 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -817.625423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.625423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.560277 (E_RNA) where: Base-Base interactions energy: -569.487 where: short stacking energy: -247.998 Base-Backbone interact. energy: -0.501 local terms energy: -249.572441 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -74.538 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -784.039375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.039375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.712655 (E_RNA) where: Base-Base interactions energy: -541.866 where: short stacking energy: -227.758 Base-Backbone interact. energy: -0.908 local terms energy: -241.938696 where: bonds (distance) C4'-P energy: -44.136 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -73.524 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -779.021587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.021587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.370011 (E_RNA) where: Base-Base interactions energy: -531.378 where: short stacking energy: -204.335 Base-Backbone interact. energy: -0.907 local terms energy: -247.085308 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -71.666 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -753.058656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.058656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.741861 (E_RNA) where: Base-Base interactions energy: -527.040 where: short stacking energy: -230.201 Base-Backbone interact. energy: -1.702 local terms energy: -226.999553 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -68.071 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -655.845797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.845797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.340519 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -187.189 Base-Backbone interact. energy: 3.512 local terms energy: -229.005706 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -59.978 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -640.067416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.067416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.283786 (E_RNA) where: Base-Base interactions energy: -437.739 where: short stacking energy: -195.885 Base-Backbone interact. energy: 0.132 local terms energy: -203.677047 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -60.501 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -620.811795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.811795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.114218 (E_RNA) where: Base-Base interactions energy: -411.067 where: short stacking energy: -173.090 Base-Backbone interact. energy: 0.715 local terms energy: -211.762088 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -599.553785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.553785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.168304 (E_RNA) where: Base-Base interactions energy: -407.320 where: short stacking energy: -173.436 Base-Backbone interact. energy: 1.602 local terms energy: -194.450265 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -596.249291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.249291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.506641 (E_RNA) where: Base-Base interactions energy: -415.419 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.434 local terms energy: -182.653752 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -819.036797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.036797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.776174 (E_RNA) where: Base-Base interactions energy: -560.369 where: short stacking energy: -234.282 Base-Backbone interact. energy: -0.065 local terms energy: -260.342410 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -73.807 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -829.183091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.183091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.340234 (E_RNA) where: Base-Base interactions energy: -560.232 where: short stacking energy: -245.012 Base-Backbone interact. energy: -1.216 local terms energy: -269.892009 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -79.113 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -780.518796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.518796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.357403 (E_RNA) where: Base-Base interactions energy: -549.080 where: short stacking energy: -226.045 Base-Backbone interact. energy: -0.101 local terms energy: -233.176530 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -72.600 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -774.661132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.661132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.284955 (E_RNA) where: Base-Base interactions energy: -541.369 where: short stacking energy: -228.158 Base-Backbone interact. energy: 0.850 local terms energy: -236.766573 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -73.075 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -759.419127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.419127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.533892 (E_RNA) where: Base-Base interactions energy: -531.025 where: short stacking energy: -218.998 Base-Backbone interact. energy: -0.315 local terms energy: -230.193644 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -69.043 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -654.126462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.126462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.323095 (E_RNA) where: Base-Base interactions energy: -430.000 where: short stacking energy: -181.437 Base-Backbone interact. energy: 0.036 local terms energy: -226.359415 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -65.101 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -643.276911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.276911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.261566 (E_RNA) where: Base-Base interactions energy: -436.295 where: short stacking energy: -193.725 Base-Backbone interact. energy: -0.853 local terms energy: -212.113686 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 5.985 (S_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: 488 Temperature: 1.250000 Total energy: -632.897953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.897953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.895526 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -180.831 Base-Backbone interact. energy: -0.898 local terms energy: -209.503526 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -59.191 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -616.939384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.939384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.988247 (E_RNA) where: Base-Base interactions energy: -432.793 where: short stacking energy: -180.212 Base-Backbone interact. energy: -0.365 local terms energy: -185.830131 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -599.382303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.382303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.157979 (E_RNA) where: Base-Base interactions energy: -407.228 where: short stacking energy: -173.733 Base-Backbone interact. energy: -0.528 local terms energy: -193.402392 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -822.125656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.125656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.027090 (E_RNA) where: Base-Base interactions energy: -562.633 where: short stacking energy: -234.543 Base-Backbone interact. energy: -0.966 local terms energy: -260.428895 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -75.147 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -821.572313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.572313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.828669 (E_RNA) where: Base-Base interactions energy: -551.083 where: short stacking energy: -248.264 Base-Backbone interact. energy: -0.749 local terms energy: -270.996502 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -79.937 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -787.374652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.374652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.815639 (E_RNA) where: Base-Base interactions energy: -543.108 where: short stacking energy: -232.617 Base-Backbone interact. energy: -1.033 local terms energy: -245.674490 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -69.092 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -774.504763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.504763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.126116 (E_RNA) where: Base-Base interactions energy: -542.303 where: short stacking energy: -232.063 Base-Backbone interact. energy: -1.224 local terms energy: -232.599393 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -71.092 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -725.772364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.772364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.008028 (E_RNA) where: Base-Base interactions energy: -490.048 where: short stacking energy: -206.569 Base-Backbone interact. energy: -0.794 local terms energy: -237.166676 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -73.103 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -650.347250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.347250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.532930 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -199.671 Base-Backbone interact. energy: -0.291 local terms energy: -218.733921 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -60.633 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -651.401063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.401063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.153904 (E_RNA) where: Base-Base interactions energy: -436.092 where: short stacking energy: -189.567 Base-Backbone interact. energy: -0.508 local terms energy: -216.553429 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -636.038578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.038578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.258952 (E_RNA) where: Base-Base interactions energy: -435.782 where: short stacking energy: -185.494 Base-Backbone interact. energy: -0.438 local terms energy: -201.038745 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -59.457 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -613.289870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.289870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.953583 (E_RNA) where: Base-Base interactions energy: -407.474 where: short stacking energy: -175.334 Base-Backbone interact. energy: -0.322 local terms energy: -206.157070 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -578.776414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.776414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.276376 (E_RNA) where: Base-Base interactions energy: -380.135 where: short stacking energy: -154.169 Base-Backbone interact. energy: -1.024 local terms energy: -199.117238 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/Seq1_4-b9098ddb_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -827.269132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.269132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.309455 (E_RNA) where: Base-Base interactions energy: -564.182 where: short stacking energy: -237.761 Base-Backbone interact. energy: -1.537 local terms energy: -263.590881 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -79.692 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -812.106479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.106479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.580902 (E_RNA) where: Base-Base interactions energy: -565.871 where: short stacking energy: -231.780 Base-Backbone interact. energy: -0.973 local terms energy: -246.736518 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -74.076 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -786.637300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.637300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.406883 (E_RNA) where: Base-Base interactions energy: -552.205 where: short stacking energy: -237.430 Base-Backbone interact. energy: 0.184 local terms energy: -236.386028 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -75.517 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -754.509279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.509279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.321866 (E_RNA) where: Base-Base interactions energy: -517.578 where: short stacking energy: -224.833 Base-Backbone interact. energy: -1.203 local terms energy: -237.540943 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -66.665 Dist. restrs. and SS energy: 1.813 (S_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: 490 Temperature: 1.100000 Total energy: -685.785096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.785096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.645712 (E_RNA) where: Base-Base interactions energy: -465.652 where: short stacking energy: -210.492 Base-Backbone interact. energy: -1.358 local terms energy: -220.635791 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -64.309 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -678.776215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.776215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.108625 (E_RNA) where: Base-Base interactions energy: -449.552 where: short stacking energy: -185.928 Base-Backbone interact. energy: -0.708 local terms energy: -228.848814 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -654.078021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.078021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.357066 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -184.371 Base-Backbone interact. energy: 0.829 local terms energy: -223.761888 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -630.700785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.700785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.546580 (E_RNA) where: Base-Base interactions energy: -419.260 where: short stacking energy: -184.239 Base-Backbone interact. energy: 0.340 local terms energy: -213.626784 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -56.075 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -610.582790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.582790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.217684 (E_RNA) where: Base-Base interactions energy: -401.616 where: short stacking energy: -177.400 Base-Backbone interact. energy: -0.254 local terms energy: -210.346879 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -587.363181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.363181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.120061 (E_RNA) where: Base-Base interactions energy: -389.416 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.249 local terms energy: -199.454362 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -54.832 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)