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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000501708-c7b79ddc/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 112 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 112 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 565 n_atoms_counter: 565 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((((......)))).(((((.(((((((.....(((.((((.((..(((..((((...........)))).))))).)))))))......))))))).)))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 45, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 43, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 42, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 41, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 35, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 32, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 24, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 23, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 110 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 112.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000501708-c7b79ddc/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 112 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 112 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 565 n_atoms_counter: 565 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((((......)))).(((((.(((((((.....(((.((((.((..(((..((((...........)))).))))).)))))))......))))))).)))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 45, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 43, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 42, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 41, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 35, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 32, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 24, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 23, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 110 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 112.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000501708-c7b79ddc/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 112 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 112 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 565 n_atoms_counter: 565 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((((......)))).(((((.(((((((.....(((.((((.((..(((..((((...........)))).))))).)))))))......))))))).)))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 45, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 43, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 42, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 41, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 35, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 32, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 24, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 23, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 110 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 112.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000501708-c7b79ddc/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 112 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 112 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 565 n_atoms_counter: 565 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((((......)))).(((((.(((((((.....(((.((((.((..(((..((((...........)))).))))).)))))))......))))))).)))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 45, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 43, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 42, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 41, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 35, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 32, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 24, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 23, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 110 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 112.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000501708-c7b79ddc/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 112 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 112 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 565 n_atoms_counter: 565 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((((......)))).(((((.(((((((.....(((.((((.((..(((..((((...........)))).))))).)))))))......))))))).)))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 45, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 43, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 42, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 41, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 35, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 32, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 24, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 23, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 110 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 112.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000501708-c7b79ddc/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 112 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 112 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 565 n_atoms_counter: 565 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((((......)))).(((((.(((((((.....(((.((((.((..(((..((((...........)))).))))).)))))))......))))))).)))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 45, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 43, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 42, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 41, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 35, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 32, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 24, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 23, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 110 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 112.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000501708-c7b79ddc/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 112 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 112 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 565 n_atoms_counter: 565 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((((......)))).(((((.(((((((.....(((.((((.((..(((..((((...........)))).))))).)))))))......))))))).)))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 45, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 43, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 42, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 41, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 35, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 32, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 24, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 23, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 110 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 112.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000501708-c7b79ddc/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 112 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 112 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 565 n_atoms_counter: 565 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((((......)))).(((((.(((((((.....(((.((((.((..(((..((((...........)))).))))).)))))))......))))))).)))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 45, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 43, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 42, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 41, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 35, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 32, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 24, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 23, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 110 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 112.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000501708-c7b79ddc/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 112 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 112 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 565 n_atoms_counter: 565 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((((......)))).(((((.(((((((.....(((.((((.((..(((..((((...........)))).))))).)))))))......))))))).)))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 45, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 43, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 42, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 41, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 35, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 32, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 24, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 23, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 110 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 112.000000 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) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ENST000000501708-c7b79ddc/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 112 residues chain 'A' is classfied as RNA number of RNA chain(s) to be parsed: 1 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 112 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 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 565 n_atoms_counter: 565 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _........((((......)))).(((((.(((((((.....(((.((((.((..(((..((((...........)))).))))).)))))))......))))))).)))))._ nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 62, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 61, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 60, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 59, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 56, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 55, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 54, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 51, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 50, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 48, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 47, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 46, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 45, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 43, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 42, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 41, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 35, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 34, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 33, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 32, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 31, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 30, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 29, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 27, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 26, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 25, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 24, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 23, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 110 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 112.000000 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: -1012.412540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.412540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.129693 (E_RNA) where: Base-Base interactions energy: -543.657 where: short stacking energy: -305.560 Base-Backbone interact. energy: -0.013 local terms energy: -482.458772 where: bonds (distance) C4'-P energy: -102.193 bonds (distance) P-C4' energy: -97.440 flat angles C4'-P-C4' energy: -97.603 flat angles P-C4'-P energy: -64.016 tors. eta vs tors. theta energy: -121.207 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -1012.412540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.412540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.129693 (E_RNA) where: Base-Base interactions energy: -543.657 where: short stacking energy: -305.560 Base-Backbone interact. energy: -0.013 local terms energy: -482.458772 where: bonds (distance) C4'-P energy: -102.193 bonds (distance) P-C4' energy: -97.440 flat angles C4'-P-C4' energy: -97.603 flat angles P-C4'-P energy: -64.016 tors. eta vs tors. theta energy: -121.207 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -1012.412540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.412540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.129693 (E_RNA) where: Base-Base interactions energy: -543.657 where: short stacking energy: -305.560 Base-Backbone interact. energy: -0.013 local terms energy: -482.458772 where: bonds (distance) C4'-P energy: -102.193 bonds (distance) P-C4' energy: -97.440 flat angles C4'-P-C4' energy: -97.603 flat angles P-C4'-P energy: -64.016 tors. eta vs tors. theta energy: -121.207 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -1012.412540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.412540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.129693 (E_RNA) where: Base-Base interactions energy: -543.657 where: short stacking energy: -305.560 Base-Backbone interact. energy: -0.013 local terms energy: -482.458772 where: bonds (distance) C4'-P energy: -102.193 bonds (distance) P-C4' energy: -97.440 flat angles C4'-P-C4' energy: -97.603 flat angles P-C4'-P energy: -64.016 tors. eta vs tors. theta energy: -121.207 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -1012.412540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.412540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.129693 (E_RNA) where: Base-Base interactions energy: -543.657 where: short stacking energy: -305.560 Base-Backbone interact. energy: -0.013 local terms energy: -482.458772 where: bonds (distance) C4'-P energy: -102.193 bonds (distance) P-C4' energy: -97.440 flat angles C4'-P-C4' energy: -97.603 flat angles P-C4'-P energy: -64.016 tors. eta vs tors. theta energy: -121.207 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -1012.412540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.412540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.129693 (E_RNA) where: Base-Base interactions energy: -543.657 where: short stacking energy: -305.560 Base-Backbone interact. energy: -0.013 local terms energy: -482.458772 where: bonds (distance) C4'-P energy: -102.193 bonds (distance) P-C4' energy: -97.440 flat angles C4'-P-C4' energy: -97.603 flat angles P-C4'-P energy: -64.016 tors. eta vs tors. theta energy: -121.207 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -1012.412540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.412540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.129693 (E_RNA) where: Base-Base interactions energy: -543.657 where: short stacking energy: -305.560 Base-Backbone interact. energy: -0.013 local terms energy: -482.458772 where: bonds (distance) C4'-P energy: -102.193 bonds (distance) P-C4' energy: -97.440 flat angles C4'-P-C4' energy: -97.603 flat angles P-C4'-P energy: -64.016 tors. eta vs tors. theta energy: -121.207 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -1012.412540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.412540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.129693 (E_RNA) where: Base-Base interactions energy: -543.657 where: short stacking energy: -305.560 Base-Backbone interact. energy: -0.013 local terms energy: -482.458772 where: bonds (distance) C4'-P energy: -102.193 bonds (distance) P-C4' energy: -97.440 flat angles C4'-P-C4' energy: -97.603 flat angles P-C4'-P energy: -64.016 tors. eta vs tors. theta energy: -121.207 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -1012.412540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.412540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.129693 (E_RNA) where: Base-Base interactions energy: -543.657 where: short stacking energy: -305.560 Base-Backbone interact. energy: -0.013 local terms energy: -482.458772 where: bonds (distance) C4'-P energy: -102.193 bonds (distance) P-C4' energy: -97.440 flat angles C4'-P-C4' energy: -97.603 flat angles P-C4'-P energy: -64.016 tors. eta vs tors. theta energy: -121.207 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -1012.412540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.412540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.129693 (E_RNA) where: Base-Base interactions energy: -543.657 where: short stacking energy: -305.560 Base-Backbone interact. energy: -0.013 local terms energy: -482.458772 where: bonds (distance) C4'-P energy: -102.193 bonds (distance) P-C4' energy: -97.440 flat angles C4'-P-C4' energy: -97.603 flat angles P-C4'-P energy: -64.016 tors. eta vs tors. theta energy: -121.207 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1258.220458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.220458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.839930 (E_RNA) where: Base-Base interactions energy: -869.156 where: short stacking energy: -395.200 Base-Backbone interact. energy: -0.745 local terms energy: -388.938490 where: bonds (distance) C4'-P energy: -71.077 bonds (distance) P-C4' energy: -69.585 flat angles C4'-P-C4' energy: -79.597 flat angles P-C4'-P energy: -52.335 tors. eta vs tors. theta energy: -116.345 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -1247.517523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.517523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.745505 (E_RNA) where: Base-Base interactions energy: -857.210 where: short stacking energy: -378.687 Base-Backbone interact. energy: -0.015 local terms energy: -390.520327 where: bonds (distance) C4'-P energy: -62.972 bonds (distance) P-C4' energy: -75.516 flat angles C4'-P-C4' energy: -74.888 flat angles P-C4'-P energy: -63.883 tors. eta vs tors. theta energy: -113.261 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. 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: -1246.711029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.711029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.076715 (E_RNA) where: Base-Base interactions energy: -858.074 where: short stacking energy: -380.919 Base-Backbone interact. energy: 0.040 local terms energy: -389.042895 where: bonds (distance) C4'-P energy: -61.267 bonds (distance) P-C4' energy: -64.627 flat angles C4'-P-C4' energy: -79.102 flat angles P-C4'-P energy: -64.547 tors. eta vs tors. theta energy: -119.501 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1205.089816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.089816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.814850 (E_RNA) where: Base-Base interactions energy: -832.800 where: short stacking energy: -373.114 Base-Backbone interact. energy: -0.799 local terms energy: -373.215460 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -74.537 flat angles C4'-P-C4' energy: -79.232 flat angles P-C4'-P energy: -51.588 tors. eta vs tors. theta energy: -121.819 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -1186.561796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.561796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.825049 (E_RNA) where: Base-Base interactions energy: -834.834 where: short stacking energy: -355.866 Base-Backbone interact. energy: -0.593 local terms energy: -352.397355 where: bonds (distance) C4'-P energy: -60.957 bonds (distance) P-C4' energy: -68.029 flat angles C4'-P-C4' energy: -75.980 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -116.058 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -1160.739421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.739421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.974855 (E_RNA) where: Base-Base interactions energy: -816.120 where: short stacking energy: -358.274 Base-Backbone interact. energy: -1.681 local terms energy: -344.174219 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -75.404 flat angles C4'-P-C4' energy: -75.984 flat angles P-C4'-P energy: -41.284 tors. eta vs tors. theta energy: -104.913 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -1072.790572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.790572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.733139 (E_RNA) where: Base-Base interactions energy: -735.814 where: short stacking energy: -308.878 Base-Backbone interact. energy: -1.255 local terms energy: -336.664281 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -71.108 flat angles C4'-P-C4' energy: -70.591 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -96.253 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -1072.106715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.106715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.763318 (E_RNA) where: Base-Base interactions energy: -750.616 where: short stacking energy: -319.408 Base-Backbone interact. energy: -1.606 local terms energy: -322.541508 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -70.186 flat angles C4'-P-C4' energy: -56.765 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -99.798 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -1076.791889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.791889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.807786 (E_RNA) where: Base-Base interactions energy: -764.070 where: short stacking energy: -325.391 Base-Backbone interact. energy: -1.237 local terms energy: -313.500999 where: bonds (distance) C4'-P energy: -55.658 bonds (distance) P-C4' energy: -58.127 flat angles C4'-P-C4' energy: -67.898 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -92.087 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -1012.262626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.262626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.932613 (E_RNA) where: Base-Base interactions energy: -541.450 where: short stacking energy: -302.080 Base-Backbone interact. energy: -0.013 local terms energy: -484.469340 where: bonds (distance) C4'-P energy: -102.988 bonds (distance) P-C4' energy: -96.263 flat angles C4'-P-C4' energy: -98.393 flat angles P-C4'-P energy: -62.763 tors. eta vs tors. theta energy: -124.064 Dist. restrs. and SS energy: 13.670 (S_DIST_RNA) chem. 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: -1305.365990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.365990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.285099 (E_RNA) where: Base-Base interactions energy: -894.450 where: short stacking energy: -410.986 Base-Backbone interact. energy: -1.412 local terms energy: -410.423428 where: bonds (distance) C4'-P energy: -63.776 bonds (distance) P-C4' energy: -72.005 flat angles C4'-P-C4' energy: -89.183 flat angles P-C4'-P energy: -62.267 tors. eta vs tors. theta energy: -123.193 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1287.067480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.067480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.666663 (E_RNA) where: Base-Base interactions energy: -895.244 where: short stacking energy: -388.713 Base-Backbone interact. energy: -0.970 local terms energy: -391.452277 where: bonds (distance) C4'-P energy: -68.232 bonds (distance) P-C4' energy: -79.121 flat angles C4'-P-C4' energy: -77.827 flat angles P-C4'-P energy: -48.294 tors. eta vs tors. theta energy: -117.978 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1248.053796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.053796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.705765 (E_RNA) where: Base-Base interactions energy: -853.149 where: short stacking energy: -377.196 Base-Backbone interact. energy: 0.426 local terms energy: -395.982428 where: bonds (distance) C4'-P energy: -65.671 bonds (distance) P-C4' energy: -76.968 flat angles C4'-P-C4' energy: -79.030 flat angles P-C4'-P energy: -58.181 tors. eta vs tors. theta energy: -116.132 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1218.993372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.993372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.438993 (E_RNA) where: Base-Base interactions energy: -832.289 where: short stacking energy: -362.833 Base-Backbone interact. energy: -0.414 local terms energy: -386.735486 where: bonds (distance) C4'-P energy: -72.715 bonds (distance) P-C4' energy: -68.380 flat angles C4'-P-C4' energy: -88.157 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -113.350 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1183.779524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.779524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.317339 (E_RNA) where: Base-Base interactions energy: -829.424 where: short stacking energy: -360.928 Base-Backbone interact. energy: 0.151 local terms energy: -355.044499 where: bonds (distance) C4'-P energy: -60.577 bonds (distance) P-C4' energy: -62.677 flat angles C4'-P-C4' energy: -72.714 flat angles P-C4'-P energy: -54.126 tors. eta vs tors. theta energy: -104.951 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1181.366156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.366156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.667706 (E_RNA) where: Base-Base interactions energy: -826.705 where: short stacking energy: -343.296 Base-Backbone interact. energy: -0.788 local terms energy: -356.175563 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -64.294 flat angles C4'-P-C4' energy: -76.088 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -112.313 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1107.706608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.706608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.539670 (E_RNA) where: Base-Base interactions energy: -768.415 where: short stacking energy: -327.818 Base-Backbone interact. energy: -0.179 local terms energy: -339.945726 where: bonds (distance) C4'-P energy: -54.803 bonds (distance) P-C4' energy: -55.172 flat angles C4'-P-C4' energy: -78.521 flat angles P-C4'-P energy: -52.957 tors. eta vs tors. theta energy: -98.494 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1048.984866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.984866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.176045 (E_RNA) where: Base-Base interactions energy: -731.590 where: short stacking energy: -321.444 Base-Backbone interact. energy: 2.247 local terms energy: -320.833279 where: bonds (distance) C4'-P energy: -70.707 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -67.526 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -85.556 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -1042.879007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.879007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.609826 (E_RNA) where: Base-Base interactions energy: -749.951 where: short stacking energy: -327.692 Base-Backbone interact. energy: -1.700 local terms energy: -292.958307 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -61.763 flat angles P-C4'-P energy: -50.140 tors. eta vs tors. theta energy: -96.366 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -1024.690666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.690666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.702262 (E_RNA) where: Base-Base interactions energy: -720.373 where: short stacking energy: -311.602 Base-Backbone interact. energy: -0.720 local terms energy: -305.608896 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -61.378 flat angles C4'-P-C4' energy: -69.845 flat angles P-C4'-P energy: -45.337 tors. eta vs tors. theta energy: -88.457 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1301.082414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.082414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.559798 (E_RNA) where: Base-Base interactions energy: -898.356 where: short stacking energy: -377.505 Base-Backbone interact. energy: -0.853 local terms energy: -402.350096 where: bonds (distance) C4'-P energy: -75.896 bonds (distance) P-C4' energy: -80.288 flat angles C4'-P-C4' energy: -76.489 flat angles P-C4'-P energy: -57.639 tors. eta vs tors. theta energy: -112.037 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1267.474576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.474576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.062489 (E_RNA) where: Base-Base interactions energy: -866.003 where: short stacking energy: -411.431 Base-Backbone interact. energy: -0.255 local terms energy: -404.805090 where: bonds (distance) C4'-P energy: -74.335 bonds (distance) P-C4' energy: -74.212 flat angles C4'-P-C4' energy: -84.274 flat angles P-C4'-P energy: -50.438 tors. eta vs tors. theta energy: -121.545 Dist. restrs. and SS energy: 3.588 (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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1255.276574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.276574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.698234 (E_RNA) where: Base-Base interactions energy: -865.061 where: short stacking energy: -382.185 Base-Backbone interact. energy: -1.824 local terms energy: -388.813567 where: bonds (distance) C4'-P energy: -62.179 bonds (distance) P-C4' energy: -74.395 flat angles C4'-P-C4' energy: -79.604 flat angles P-C4'-P energy: -54.781 tors. eta vs tors. theta energy: -117.855 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1217.851455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.851455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.697432 (E_RNA) where: Base-Base interactions energy: -831.003 where: short stacking energy: -342.447 Base-Backbone interact. energy: -1.659 local terms energy: -386.035939 where: bonds (distance) C4'-P energy: -73.294 bonds (distance) P-C4' energy: -67.307 flat angles C4'-P-C4' energy: -82.674 flat angles P-C4'-P energy: -51.955 tors. eta vs tors. theta energy: -110.806 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: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1199.293528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.293528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.650634 (E_RNA) where: Base-Base interactions energy: -833.782 where: short stacking energy: -372.333 Base-Backbone interact. energy: -0.920 local terms energy: -365.948611 where: bonds (distance) C4'-P energy: -59.256 bonds (distance) P-C4' energy: -59.172 flat angles C4'-P-C4' energy: -80.470 flat angles P-C4'-P energy: -54.208 tors. eta vs tors. theta energy: -112.842 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: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1144.652265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.652265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.502769 (E_RNA) where: Base-Base interactions energy: -798.458 where: short stacking energy: -348.180 Base-Backbone interact. energy: -0.025 local terms energy: -348.020075 where: bonds (distance) C4'-P energy: -59.735 bonds (distance) P-C4' energy: -63.465 flat angles C4'-P-C4' energy: -80.050 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -102.605 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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1112.293754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.293754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.724653 (E_RNA) where: Base-Base interactions energy: -749.968 where: short stacking energy: -321.822 Base-Backbone interact. energy: -0.346 local terms energy: -362.410308 where: bonds (distance) C4'-P energy: -64.912 bonds (distance) P-C4' energy: -81.672 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -55.448 tors. eta vs tors. theta energy: -104.400 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: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1054.611704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.611704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.543173 (E_RNA) where: Base-Base interactions energy: -743.887 where: short stacking energy: -308.250 Base-Backbone interact. energy: -1.020 local terms energy: -311.636705 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -59.970 flat angles C4'-P-C4' energy: -73.321 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -83.550 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: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1024.707612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.707612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.401104 (E_RNA) where: Base-Base interactions energy: -727.643 where: short stacking energy: -307.997 Base-Backbone interact. energy: 1.225 local terms energy: -299.983110 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -67.963 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -93.656 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1042.497537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.497537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.393452 (E_RNA) where: Base-Base interactions energy: -723.843 where: short stacking energy: -306.789 Base-Backbone interact. energy: -0.525 local terms energy: -319.025565 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -73.497 flat angles P-C4'-P energy: -44.974 tors. eta vs tors. theta energy: -99.024 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1303.879060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.879060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.854450 (E_RNA) where: Base-Base interactions energy: -905.788 where: short stacking energy: -394.036 Base-Backbone interact. energy: -0.909 local terms energy: -398.157732 where: bonds (distance) C4'-P energy: -65.370 bonds (distance) P-C4' energy: -66.377 flat angles C4'-P-C4' energy: -85.752 flat angles P-C4'-P energy: -63.569 tors. eta vs tors. theta energy: -117.090 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1259.418011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.418011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.136794 (E_RNA) where: Base-Base interactions energy: -887.696 where: short stacking energy: -375.434 Base-Backbone interact. energy: -0.769 local terms energy: -371.671866 where: bonds (distance) C4'-P energy: -71.276 bonds (distance) P-C4' energy: -69.508 flat angles C4'-P-C4' energy: -72.071 flat angles P-C4'-P energy: -48.743 tors. eta vs tors. theta energy: -110.075 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1242.080798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.080798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.552469 (E_RNA) where: Base-Base interactions energy: -869.213 where: short stacking energy: -369.500 Base-Backbone interact. energy: -1.085 local terms energy: -372.254554 where: bonds (distance) C4'-P energy: -73.157 bonds (distance) P-C4' energy: -59.794 flat angles C4'-P-C4' energy: -77.877 flat angles P-C4'-P energy: -53.296 tors. eta vs tors. theta energy: -108.130 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1217.685826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.685826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.799057 (E_RNA) where: Base-Base interactions energy: -852.810 where: short stacking energy: -347.483 Base-Backbone interact. energy: -1.124 local terms energy: -364.865506 where: bonds (distance) C4'-P energy: -60.389 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -78.613 flat angles P-C4'-P energy: -57.242 tors. eta vs tors. theta energy: -103.992 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: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1206.681924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.681924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.158425 (E_RNA) where: Base-Base interactions energy: -846.783 where: short stacking energy: -361.551 Base-Backbone interact. energy: -0.526 local terms energy: -359.849308 where: bonds (distance) C4'-P energy: -61.962 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -76.197 flat angles P-C4'-P energy: -56.548 tors. eta vs tors. theta energy: -107.228 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: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1129.300842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.300842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.205666 (E_RNA) where: Base-Base interactions energy: -756.896 where: short stacking energy: -335.408 Base-Backbone interact. energy: -0.636 local terms energy: -373.673459 where: bonds (distance) C4'-P energy: -57.101 bonds (distance) P-C4' energy: -68.923 flat angles C4'-P-C4' energy: -74.101 flat angles P-C4'-P energy: -62.290 tors. eta vs tors. theta energy: -111.259 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: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1157.964770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.964770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.790747 (E_RNA) where: Base-Base interactions energy: -807.444 where: short stacking energy: -350.002 Base-Backbone interact. energy: -0.623 local terms energy: -350.723698 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -58.908 flat angles C4'-P-C4' energy: -81.742 flat angles P-C4'-P energy: -51.860 tors. eta vs tors. theta energy: -105.520 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1078.072362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.072362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.854889 (E_RNA) where: Base-Base interactions energy: -777.949 where: short stacking energy: -330.699 Base-Backbone interact. energy: -1.629 local terms energy: -301.277350 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -63.339 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -96.561 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: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1055.980057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.980057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.975408 (E_RNA) where: Base-Base interactions energy: -742.881 where: short stacking energy: -309.339 Base-Backbone interact. energy: -0.060 local terms energy: -314.034073 where: bonds (distance) C4'-P energy: -62.686 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -67.286 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -88.442 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1016.603007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.603007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.822647 (E_RNA) where: Base-Base interactions energy: -720.939 where: short stacking energy: -294.098 Base-Backbone interact. energy: 2.159 local terms energy: -299.042565 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -56.736 flat angles C4'-P-C4' energy: -62.698 flat angles P-C4'-P energy: -47.695 tors. eta vs tors. theta energy: -83.754 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: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1288.177932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.177932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.542625 (E_RNA) where: Base-Base interactions energy: -896.958 where: short stacking energy: -382.758 Base-Backbone interact. energy: 0.757 local terms energy: -392.341551 where: bonds (distance) C4'-P energy: -65.433 bonds (distance) P-C4' energy: -69.791 flat angles C4'-P-C4' energy: -86.760 flat angles P-C4'-P energy: -48.810 tors. eta vs tors. theta energy: -121.548 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1267.849613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.849613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.307202 (E_RNA) where: Base-Base interactions energy: -879.122 where: short stacking energy: -382.270 Base-Backbone interact. energy: -1.843 local terms energy: -387.342133 where: bonds (distance) C4'-P energy: -56.067 bonds (distance) P-C4' energy: -70.846 flat angles C4'-P-C4' energy: -88.257 flat angles P-C4'-P energy: -55.650 tors. eta vs tors. theta energy: -116.523 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1246.760572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.760572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.348169 (E_RNA) where: Base-Base interactions energy: -865.733 where: short stacking energy: -384.773 Base-Backbone interact. energy: -1.185 local terms energy: -380.430448 where: bonds (distance) C4'-P energy: -61.539 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -85.583 flat angles P-C4'-P energy: -50.357 tors. eta vs tors. theta energy: -122.431 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1245.766497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.766497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.469621 (E_RNA) where: Base-Base interactions energy: -863.944 where: short stacking energy: -362.063 Base-Backbone interact. energy: -0.693 local terms energy: -381.832312 where: bonds (distance) C4'-P energy: -70.117 bonds (distance) P-C4' energy: -72.109 flat angles C4'-P-C4' energy: -82.297 flat angles P-C4'-P energy: -48.920 tors. eta vs tors. theta energy: -108.389 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1169.030782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.030782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.374072 (E_RNA) where: Base-Base interactions energy: -818.301 where: short stacking energy: -363.260 Base-Backbone interact. energy: -0.111 local terms energy: -350.961548 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -76.355 flat angles P-C4'-P energy: -47.972 tors. eta vs tors. theta energy: -109.274 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1169.100536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.100536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.153060 (E_RNA) where: Base-Base interactions energy: -813.658 where: short stacking energy: -355.377 Base-Backbone interact. energy: -1.263 local terms energy: -355.231820 where: bonds (distance) C4'-P energy: -59.075 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -80.049 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -118.081 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: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1161.159552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.159552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.001124 (E_RNA) where: Base-Base interactions energy: -777.117 where: short stacking energy: -349.600 Base-Backbone interact. energy: -0.450 local terms energy: -384.434118 where: bonds (distance) C4'-P energy: -71.557 bonds (distance) P-C4' energy: -69.496 flat angles C4'-P-C4' energy: -75.291 flat angles P-C4'-P energy: -48.305 tors. eta vs tors. theta energy: -119.785 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: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1075.640093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.640093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.378699 (E_RNA) where: Base-Base interactions energy: -727.015 where: short stacking energy: -293.863 Base-Backbone interact. energy: -0.208 local terms energy: -349.155283 where: bonds (distance) C4'-P energy: -76.747 bonds (distance) P-C4' energy: -64.005 flat angles C4'-P-C4' energy: -64.820 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -94.888 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1053.367168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.367168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.738203 (E_RNA) where: Base-Base interactions energy: -753.352 where: short stacking energy: -302.489 Base-Backbone interact. energy: 1.617 local terms energy: -303.003267 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -45.262 tors. eta vs tors. theta energy: -96.285 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1012.258772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.258772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.908207 (E_RNA) where: Base-Base interactions energy: -702.700 where: short stacking energy: -304.310 Base-Backbone interact. energy: -1.074 local terms energy: -314.134045 where: bonds (distance) C4'-P energy: -62.914 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -68.751 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -93.967 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1313.348740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.348740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.809912 (E_RNA) where: Base-Base interactions energy: -895.475 where: short stacking energy: -403.653 Base-Backbone interact. energy: -0.498 local terms energy: -417.836693 where: bonds (distance) C4'-P energy: -71.758 bonds (distance) P-C4' energy: -78.336 flat angles C4'-P-C4' energy: -80.663 flat angles P-C4'-P energy: -62.644 tors. eta vs tors. theta energy: -124.436 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: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1274.626721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.626721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.325782 (E_RNA) where: Base-Base interactions energy: -876.495 where: short stacking energy: -393.413 Base-Backbone interact. energy: -0.870 local terms energy: -397.960551 where: bonds (distance) C4'-P energy: -68.739 bonds (distance) P-C4' energy: -71.232 flat angles C4'-P-C4' energy: -81.738 flat angles P-C4'-P energy: -58.558 tors. eta vs tors. theta energy: -117.694 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: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1250.974119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.974119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.423834 (E_RNA) where: Base-Base interactions energy: -867.301 where: short stacking energy: -394.918 Base-Backbone interact. energy: 0.800 local terms energy: -385.923117 where: bonds (distance) C4'-P energy: -71.038 bonds (distance) P-C4' energy: -63.525 flat angles C4'-P-C4' energy: -77.676 flat angles P-C4'-P energy: -51.385 tors. eta vs tors. theta energy: -122.299 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: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1252.940383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.940383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.813534 (E_RNA) where: Base-Base interactions energy: -876.831 where: short stacking energy: -352.318 Base-Backbone interact. energy: -1.137 local terms energy: -375.845817 where: bonds (distance) C4'-P energy: -61.925 bonds (distance) P-C4' energy: -68.825 flat angles C4'-P-C4' energy: -80.534 flat angles P-C4'-P energy: -56.801 tors. eta vs tors. theta energy: -107.761 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1207.226552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.226552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.451343 (E_RNA) where: Base-Base interactions energy: -852.219 where: short stacking energy: -356.445 Base-Backbone interact. energy: -1.483 local terms energy: -354.748990 where: bonds (distance) C4'-P energy: -55.354 bonds (distance) P-C4' energy: -64.784 flat angles C4'-P-C4' energy: -77.223 flat angles P-C4'-P energy: -48.830 tors. eta vs tors. theta energy: -108.560 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1171.146898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.146898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.600920 (E_RNA) where: Base-Base interactions energy: -808.681 where: short stacking energy: -372.362 Base-Backbone interact. energy: -1.120 local terms energy: -362.800226 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -59.159 flat angles C4'-P-C4' energy: -82.274 flat angles P-C4'-P energy: -57.921 tors. eta vs tors. theta energy: -113.999 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: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1125.307475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.307475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.985248 (E_RNA) where: Base-Base interactions energy: -778.887 where: short stacking energy: -346.813 Base-Backbone interact. energy: -1.122 local terms energy: -345.976329 where: bonds (distance) C4'-P energy: -61.516 bonds (distance) P-C4' energy: -62.733 flat angles C4'-P-C4' energy: -76.301 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -106.657 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: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1116.674318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.674318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.090412 (E_RNA) where: Base-Base interactions energy: -771.753 where: short stacking energy: -325.772 Base-Backbone interact. energy: -2.251 local terms energy: -344.086393 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -66.353 flat angles C4'-P-C4' energy: -73.150 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -99.352 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: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1078.137975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.137975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.398125 (E_RNA) where: Base-Base interactions energy: -749.709 where: short stacking energy: -334.845 Base-Backbone interact. energy: -0.295 local terms energy: -331.393851 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -60.382 flat angles C4'-P-C4' energy: -74.292 flat angles P-C4'-P energy: -49.806 tors. eta vs tors. theta energy: -98.320 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1028.552680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.552680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.864274 (E_RNA) where: Base-Base interactions energy: -709.068 where: short stacking energy: -308.041 Base-Backbone interact. energy: -0.184 local terms energy: -323.611761 where: bonds (distance) C4'-P energy: -65.449 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -72.818 flat angles P-C4'-P energy: -47.649 tors. eta vs tors. theta energy: -97.892 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1314.259870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.259870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.777473 (E_RNA) where: Base-Base interactions energy: -897.314 where: short stacking energy: -401.126 Base-Backbone interact. energy: -2.638 local terms energy: -414.825942 where: bonds (distance) C4'-P energy: -70.982 bonds (distance) P-C4' energy: -69.135 flat angles C4'-P-C4' energy: -82.269 flat angles P-C4'-P energy: -63.429 tors. eta vs tors. theta energy: -129.012 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1259.528544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.528544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.360953 (E_RNA) where: Base-Base interactions energy: -857.735 where: short stacking energy: -374.189 Base-Backbone interact. energy: -2.599 local terms energy: -400.027203 where: bonds (distance) C4'-P energy: -73.965 bonds (distance) P-C4' energy: -74.916 flat angles C4'-P-C4' energy: -83.517 flat angles P-C4'-P energy: -59.418 tors. eta vs tors. theta energy: -108.211 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1282.199816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.199816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.733581 (E_RNA) where: Base-Base interactions energy: -891.674 where: short stacking energy: -365.121 Base-Backbone interact. energy: -0.999 local terms energy: -390.061140 where: bonds (distance) C4'-P energy: -74.875 bonds (distance) P-C4' energy: -75.824 flat angles C4'-P-C4' energy: -73.337 flat angles P-C4'-P energy: -50.854 tors. eta vs tors. theta energy: -115.171 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1217.458358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.458358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.394681 (E_RNA) where: Base-Base interactions energy: -837.933 where: short stacking energy: -362.453 Base-Backbone interact. energy: -1.448 local terms energy: -381.013104 where: bonds (distance) C4'-P energy: -74.279 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -80.927 flat angles P-C4'-P energy: -55.031 tors. eta vs tors. theta energy: -112.775 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: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1212.570304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.570304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.295388 (E_RNA) where: Base-Base interactions energy: -831.980 where: short stacking energy: -355.943 Base-Backbone interact. energy: -0.539 local terms energy: -380.775862 where: bonds (distance) C4'-P energy: -59.785 bonds (distance) P-C4' energy: -76.392 flat angles C4'-P-C4' energy: -81.397 flat angles P-C4'-P energy: -60.355 tors. eta vs tors. theta energy: -102.847 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1169.203264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.203264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.582867 (E_RNA) where: Base-Base interactions energy: -815.725 where: short stacking energy: -335.905 Base-Backbone interact. energy: -0.417 local terms energy: -354.440760 where: bonds (distance) C4'-P energy: -59.274 bonds (distance) P-C4' energy: -63.884 flat angles C4'-P-C4' energy: -78.040 flat angles P-C4'-P energy: -52.908 tors. eta vs tors. theta energy: -100.335 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: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1123.367619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.367619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.730739 (E_RNA) where: Base-Base interactions energy: -792.259 where: short stacking energy: -335.340 Base-Backbone interact. energy: 1.542 local terms energy: -334.013628 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -57.865 flat angles C4'-P-C4' energy: -70.851 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -108.771 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: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1146.635841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.635841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.251687 (E_RNA) where: Base-Base interactions energy: -820.599 where: short stacking energy: -348.112 Base-Backbone interact. energy: -1.188 local terms energy: -325.464418 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -60.986 flat angles C4'-P-C4' energy: -75.031 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -103.170 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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1024.600286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.600286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.160715 (E_RNA) where: Base-Base interactions energy: -701.784 where: short stacking energy: -302.289 Base-Backbone interact. energy: -1.916 local terms energy: -322.460712 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -73.702 flat angles P-C4'-P energy: -53.502 tors. eta vs tors. theta energy: -93.337 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1023.482642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.482642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.571026 (E_RNA) where: Base-Base interactions energy: -719.447 where: short stacking energy: -306.815 Base-Backbone interact. energy: -0.565 local terms energy: -305.558889 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -63.884 flat angles C4'-P-C4' energy: -64.099 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -95.140 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1316.238090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.238090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.520749 (E_RNA) where: Base-Base interactions energy: -916.127 where: short stacking energy: -398.959 Base-Backbone interact. energy: -0.463 local terms energy: -400.930757 where: bonds (distance) C4'-P energy: -67.583 bonds (distance) P-C4' energy: -68.997 flat angles C4'-P-C4' energy: -79.926 flat angles P-C4'-P energy: -63.065 tors. eta vs tors. theta energy: -121.360 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: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1299.215740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.215740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.207783 (E_RNA) where: Base-Base interactions energy: -909.441 where: short stacking energy: -357.095 Base-Backbone interact. energy: 2.546 local terms energy: -393.312533 where: bonds (distance) C4'-P energy: -71.210 bonds (distance) P-C4' energy: -74.917 flat angles C4'-P-C4' energy: -83.973 flat angles P-C4'-P energy: -56.395 tors. eta vs tors. theta energy: -106.818 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1238.064405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.064405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.787195 (E_RNA) where: Base-Base interactions energy: -852.336 where: short stacking energy: -382.364 Base-Backbone interact. energy: -0.316 local terms energy: -386.134649 where: bonds (distance) C4'-P energy: -76.021 bonds (distance) P-C4' energy: -73.433 flat angles C4'-P-C4' energy: -71.068 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -122.975 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: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1225.072488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.072488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.865638 (E_RNA) where: Base-Base interactions energy: -866.545 where: short stacking energy: -374.529 Base-Backbone interact. energy: -0.455 local terms energy: -358.866266 where: bonds (distance) C4'-P energy: -59.064 bonds (distance) P-C4' energy: -62.633 flat angles C4'-P-C4' energy: -77.100 flat angles P-C4'-P energy: -42.994 tors. eta vs tors. theta energy: -117.075 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1210.284634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.284634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.298640 (E_RNA) where: Base-Base interactions energy: -850.507 where: short stacking energy: -362.485 Base-Backbone interact. energy: -1.794 local terms energy: -358.997635 where: bonds (distance) C4'-P energy: -63.152 bonds (distance) P-C4' energy: -59.440 flat angles C4'-P-C4' energy: -79.588 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -107.802 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: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1164.939107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.939107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.956548 (E_RNA) where: Base-Base interactions energy: -819.303 where: short stacking energy: -355.689 Base-Backbone interact. energy: -0.088 local terms energy: -346.565893 where: bonds (distance) C4'-P energy: -68.524 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -74.152 flat angles P-C4'-P energy: -50.958 tors. eta vs tors. theta energy: -105.340 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1145.201580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.201580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.086156 (E_RNA) where: Base-Base interactions energy: -804.185 where: short stacking energy: -340.846 Base-Backbone interact. energy: 0.330 local terms energy: -343.231641 where: bonds (distance) C4'-P energy: -68.769 bonds (distance) P-C4' energy: -55.740 flat angles C4'-P-C4' energy: -71.060 flat angles P-C4'-P energy: -49.742 tors. eta vs tors. theta energy: -97.920 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: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1066.273995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.273995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.408847 (E_RNA) where: Base-Base interactions energy: -753.884 where: short stacking energy: -320.780 Base-Backbone interact. energy: -0.354 local terms energy: -313.171351 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -71.902 flat angles P-C4'-P energy: -43.634 tors. eta vs tors. theta energy: -106.672 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: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1095.687520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.687520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.406349 (E_RNA) where: Base-Base interactions energy: -772.940 where: short stacking energy: -331.100 Base-Backbone interact. energy: -0.457 local terms energy: -323.008738 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -72.438 flat angles P-C4'-P energy: -43.685 tors. eta vs tors. theta energy: -98.270 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: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1003.414562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.414562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.506076 (E_RNA) where: Base-Base interactions energy: -700.409 where: short stacking energy: -319.180 Base-Backbone interact. energy: 0.289 local terms energy: -305.386422 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -68.449 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -92.881 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: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1326.756034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.756034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.308161 (E_RNA) where: Base-Base interactions energy: -921.112 where: short stacking energy: -404.943 Base-Backbone interact. energy: 2.079 local terms energy: -408.275279 where: bonds (distance) C4'-P energy: -71.387 bonds (distance) P-C4' energy: -70.941 flat angles C4'-P-C4' energy: -87.672 flat angles P-C4'-P energy: -48.794 tors. eta vs tors. theta energy: -129.482 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1313.179005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.179005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.839866 (E_RNA) where: Base-Base interactions energy: -934.345 where: short stacking energy: -383.150 Base-Backbone interact. energy: -0.576 local terms energy: -378.919547 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -67.893 flat angles C4'-P-C4' energy: -86.239 flat angles P-C4'-P energy: -53.117 tors. eta vs tors. theta energy: -114.636 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1259.811769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.811769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.077147 (E_RNA) where: Base-Base interactions energy: -888.581 where: short stacking energy: -395.791 Base-Backbone interact. energy: -1.179 local terms energy: -370.316425 where: bonds (distance) C4'-P energy: -58.813 bonds (distance) P-C4' energy: -67.771 flat angles C4'-P-C4' energy: -69.790 flat angles P-C4'-P energy: -59.983 tors. eta vs tors. theta energy: -113.961 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1211.141901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.141901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.810178 (E_RNA) where: Base-Base interactions energy: -854.327 where: short stacking energy: -359.907 Base-Backbone interact. energy: 0.597 local terms energy: -358.079780 where: bonds (distance) C4'-P energy: -68.640 bonds (distance) P-C4' energy: -65.073 flat angles C4'-P-C4' energy: -78.585 flat angles P-C4'-P energy: -45.845 tors. eta vs tors. theta energy: -99.937 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1177.663272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.663272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.717886 (E_RNA) where: Base-Base interactions energy: -827.607 where: short stacking energy: -367.177 Base-Backbone interact. energy: -1.128 local terms energy: -352.983400 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -65.452 flat angles C4'-P-C4' energy: -70.237 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -111.467 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1175.006799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.006799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.679197 (E_RNA) where: Base-Base interactions energy: -800.868 where: short stacking energy: -329.069 Base-Backbone interact. energy: -1.086 local terms energy: -373.725508 where: bonds (distance) C4'-P energy: -66.703 bonds (distance) P-C4' energy: -69.381 flat angles C4'-P-C4' energy: -74.046 flat angles P-C4'-P energy: -61.208 tors. eta vs tors. theta energy: -102.387 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: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1144.704468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.704468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.466221 (E_RNA) where: Base-Base interactions energy: -800.032 where: short stacking energy: -334.890 Base-Backbone interact. energy: -1.144 local terms energy: -344.290310 where: bonds (distance) C4'-P energy: -52.517 bonds (distance) P-C4' energy: -67.916 flat angles C4'-P-C4' energy: -67.919 flat angles P-C4'-P energy: -45.719 tors. eta vs tors. theta energy: -110.219 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: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1088.147425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.147425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.716766 (E_RNA) where: Base-Base interactions energy: -745.251 where: short stacking energy: -332.500 Base-Backbone interact. energy: -0.024 local terms energy: -345.442003 where: bonds (distance) C4'-P energy: -61.197 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -76.286 flat angles P-C4'-P energy: -50.930 tors. eta vs tors. theta energy: -102.052 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1073.279038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.279038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.551270 (E_RNA) where: Base-Base interactions energy: -745.988 where: short stacking energy: -321.369 Base-Backbone interact. energy: 2.915 local terms energy: -331.477778 where: bonds (distance) C4'-P energy: -64.342 bonds (distance) P-C4' energy: -66.272 flat angles C4'-P-C4' energy: -71.126 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -98.298 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: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1004.179398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.179398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.108485 (E_RNA) where: Base-Base interactions energy: -674.746 where: short stacking energy: -302.832 Base-Backbone interact. energy: -3.130 local terms energy: -328.232268 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -63.985 flat angles C4'-P-C4' energy: -73.613 flat angles P-C4'-P energy: -45.617 tors. eta vs tors. theta energy: -90.762 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: 11 Temperature: 0.900000 Total energy: -1309.727798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.727798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.660648 (E_RNA) where: Base-Base interactions energy: -902.936 where: short stacking energy: -397.382 Base-Backbone interact. energy: -1.529 local terms energy: -406.195111 where: bonds (distance) C4'-P energy: -72.257 bonds (distance) P-C4' energy: -68.124 flat angles C4'-P-C4' energy: -86.153 flat angles P-C4'-P energy: -57.642 tors. eta vs tors. theta energy: -122.020 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1304.821855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.821855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.536446 (E_RNA) where: Base-Base interactions energy: -913.278 where: short stacking energy: -391.720 Base-Backbone interact. energy: -0.348 local terms energy: -391.909881 where: bonds (distance) C4'-P energy: -66.511 bonds (distance) P-C4' energy: -72.962 flat angles C4'-P-C4' energy: -77.543 flat angles P-C4'-P energy: -57.156 tors. eta vs tors. theta energy: -117.737 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1245.439497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.439497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.998137 (E_RNA) where: Base-Base interactions energy: -864.764 where: short stacking energy: -380.141 Base-Backbone interact. energy: -1.276 local terms energy: -380.958124 where: bonds (distance) C4'-P energy: -60.796 bonds (distance) P-C4' energy: -71.495 flat angles C4'-P-C4' energy: -80.201 flat angles P-C4'-P energy: -48.138 tors. eta vs tors. theta energy: -120.327 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1200.833033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.833033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.623819 (E_RNA) where: Base-Base interactions energy: -836.155 where: short stacking energy: -362.962 Base-Backbone interact. energy: -1.051 local terms energy: -364.417509 where: bonds (distance) C4'-P energy: -67.312 bonds (distance) P-C4' energy: -66.236 flat angles C4'-P-C4' energy: -73.705 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -107.061 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1206.444289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.444289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.519096 (E_RNA) where: Base-Base interactions energy: -825.957 where: short stacking energy: -362.963 Base-Backbone interact. energy: -0.549 local terms energy: -381.012274 where: bonds (distance) C4'-P energy: -71.788 bonds (distance) P-C4' energy: -71.392 flat angles C4'-P-C4' energy: -73.895 flat angles P-C4'-P energy: -54.187 tors. eta vs tors. theta energy: -109.750 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: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1178.956130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.956130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.271435 (E_RNA) where: Base-Base interactions energy: -803.431 where: short stacking energy: -353.993 Base-Backbone interact. energy: -1.014 local terms energy: -376.826510 where: bonds (distance) C4'-P energy: -60.003 bonds (distance) P-C4' energy: -65.592 flat angles C4'-P-C4' energy: -78.269 flat angles P-C4'-P energy: -54.013 tors. eta vs tors. theta energy: -118.950 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1118.004001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.004001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.464130 (E_RNA) where: Base-Base interactions energy: -758.140 where: short stacking energy: -310.461 Base-Backbone interact. energy: -0.837 local terms energy: -360.487788 where: bonds (distance) C4'-P energy: -65.708 bonds (distance) P-C4' energy: -70.827 flat angles C4'-P-C4' energy: -68.099 flat angles P-C4'-P energy: -55.822 tors. eta vs tors. theta energy: -100.032 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: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1060.968129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.968129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.054159 (E_RNA) where: Base-Base interactions energy: -738.002 where: short stacking energy: -299.468 Base-Backbone interact. energy: -0.876 local terms energy: -323.176012 where: bonds (distance) C4'-P energy: -61.028 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -72.478 flat angles P-C4'-P energy: -44.583 tors. eta vs tors. theta energy: -90.072 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1043.818878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.818878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.710103 (E_RNA) where: Base-Base interactions energy: -713.715 where: short stacking energy: -296.511 Base-Backbone interact. energy: -0.875 local terms energy: -331.120231 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -72.945 flat angles C4'-P-C4' energy: -68.971 flat angles P-C4'-P energy: -52.344 tors. eta vs tors. theta energy: -85.789 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -993.681897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.681897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.076768 (E_RNA) where: Base-Base interactions energy: -709.620 where: short stacking energy: -293.467 Base-Backbone interact. energy: -0.729 local terms energy: -284.727173 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -65.094 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -83.562 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1328.855901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.855901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.015413 (E_RNA) where: Base-Base interactions energy: -914.517 where: short stacking energy: -398.551 Base-Backbone interact. energy: -1.189 local terms energy: -414.309253 where: bonds (distance) C4'-P energy: -76.582 bonds (distance) P-C4' energy: -80.844 flat angles C4'-P-C4' energy: -74.132 flat angles P-C4'-P energy: -55.728 tors. eta vs tors. theta energy: -127.023 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1300.771766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.771766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.707111 (E_RNA) where: Base-Base interactions energy: -911.282 where: short stacking energy: -368.549 Base-Backbone interact. energy: -1.286 local terms energy: -389.139022 where: bonds (distance) C4'-P energy: -73.205 bonds (distance) P-C4' energy: -68.979 flat angles C4'-P-C4' energy: -78.161 flat angles P-C4'-P energy: -55.052 tors. eta vs tors. theta energy: -113.742 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1270.020593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.020593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.626067 (E_RNA) where: Base-Base interactions energy: -883.207 where: short stacking energy: -386.324 Base-Backbone interact. energy: -0.260 local terms energy: -387.159921 where: bonds (distance) C4'-P energy: -65.458 bonds (distance) P-C4' energy: -63.189 flat angles C4'-P-C4' energy: -83.761 flat angles P-C4'-P energy: -51.379 tors. eta vs tors. theta energy: -123.372 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: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1213.878850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.878850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.540965 (E_RNA) where: Base-Base interactions energy: -828.568 where: short stacking energy: -368.133 Base-Backbone interact. energy: -0.622 local terms energy: -385.351048 where: bonds (distance) C4'-P energy: -63.251 bonds (distance) P-C4' energy: -72.286 flat angles C4'-P-C4' energy: -81.866 flat angles P-C4'-P energy: -50.780 tors. eta vs tors. theta energy: -117.168 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1175.069858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.069858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.146559 (E_RNA) where: Base-Base interactions energy: -802.791 where: short stacking energy: -344.195 Base-Backbone interact. energy: -1.055 local terms energy: -372.300165 where: bonds (distance) C4'-P energy: -70.000 bonds (distance) P-C4' energy: -65.521 flat angles C4'-P-C4' energy: -81.419 flat angles P-C4'-P energy: -46.607 tors. eta vs tors. theta energy: -108.753 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: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1146.526823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.526823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.181423 (E_RNA) where: Base-Base interactions energy: -811.121 where: short stacking energy: -362.018 Base-Backbone interact. energy: -0.062 local terms energy: -335.999108 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -59.069 flat angles C4'-P-C4' energy: -70.859 flat angles P-C4'-P energy: -42.569 tors. eta vs tors. theta energy: -111.873 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1122.228994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.228994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.997593 (E_RNA) where: Base-Base interactions energy: -765.713 where: short stacking energy: -336.892 Base-Backbone interact. energy: -0.775 local terms energy: -357.509146 where: bonds (distance) C4'-P energy: -70.044 bonds (distance) P-C4' energy: -60.594 flat angles C4'-P-C4' energy: -74.531 flat angles P-C4'-P energy: -47.226 tors. eta vs tors. theta energy: -105.115 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1064.043098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.043098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.030482 (E_RNA) where: Base-Base interactions energy: -738.623 where: short stacking energy: -318.591 Base-Backbone interact. energy: -1.853 local terms energy: -324.554407 where: bonds (distance) C4'-P energy: -58.710 bonds (distance) P-C4' energy: -63.103 flat angles C4'-P-C4' energy: -64.353 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -96.451 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1019.140628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.140628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.883028 (E_RNA) where: Base-Base interactions energy: -728.758 where: short stacking energy: -306.050 Base-Backbone interact. energy: -1.434 local terms energy: -290.690185 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -67.255 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -91.435 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: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -954.598939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.598939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.678314 (E_RNA) where: Base-Base interactions energy: -660.757 where: short stacking energy: -275.516 Base-Backbone interact. energy: -1.591 local terms energy: -293.329999 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -80.966 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1326.933548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.933548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.290349 (E_RNA) where: Base-Base interactions energy: -912.260 where: short stacking energy: -423.695 Base-Backbone interact. energy: -0.690 local terms energy: -415.340363 where: bonds (distance) C4'-P energy: -75.663 bonds (distance) P-C4' energy: -72.163 flat angles C4'-P-C4' energy: -84.906 flat angles P-C4'-P energy: -60.638 tors. eta vs tors. theta energy: -121.970 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: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1312.631969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.631969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.951972 (E_RNA) where: Base-Base interactions energy: -933.306 where: short stacking energy: -378.626 Base-Backbone interact. energy: -1.683 local terms energy: -378.962730 where: bonds (distance) C4'-P energy: -68.555 bonds (distance) P-C4' energy: -64.812 flat angles C4'-P-C4' energy: -77.771 flat angles P-C4'-P energy: -57.954 tors. eta vs tors. theta energy: -109.871 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: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1258.070330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.070330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.327808 (E_RNA) where: Base-Base interactions energy: -864.455 where: short stacking energy: -387.978 Base-Backbone interact. energy: 0.006 local terms energy: -393.879302 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -74.154 flat angles C4'-P-C4' energy: -82.934 flat angles P-C4'-P energy: -57.254 tors. eta vs tors. theta energy: -125.360 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1204.453762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.453762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.013100 (E_RNA) where: Base-Base interactions energy: -844.050 where: short stacking energy: -380.186 Base-Backbone interact. energy: 1.995 local terms energy: -362.957716 where: bonds (distance) C4'-P energy: -72.106 bonds (distance) P-C4' energy: -56.029 flat angles C4'-P-C4' energy: -76.017 flat angles P-C4'-P energy: -46.837 tors. eta vs tors. theta energy: -111.968 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1158.297281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.297281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.595038 (E_RNA) where: Base-Base interactions energy: -817.242 where: short stacking energy: -356.311 Base-Backbone interact. energy: 0.877 local terms energy: -343.229727 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -76.493 flat angles P-C4'-P energy: -61.770 tors. eta vs tors. theta energy: -108.336 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: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1197.247635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.247635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.725497 (E_RNA) where: Base-Base interactions energy: -828.191 where: short stacking energy: -336.647 Base-Backbone interact. energy: -2.533 local terms energy: -369.000804 where: bonds (distance) C4'-P energy: -69.399 bonds (distance) P-C4' energy: -67.563 flat angles C4'-P-C4' energy: -78.560 flat angles P-C4'-P energy: -48.582 tors. eta vs tors. theta energy: -104.897 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: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1139.051895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.051895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.699577 (E_RNA) where: Base-Base interactions energy: -797.290 where: short stacking energy: -333.072 Base-Backbone interact. energy: -0.117 local terms energy: -343.293471 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -71.866 flat angles C4'-P-C4' energy: -67.815 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -109.040 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: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1078.232600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.232600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.816648 (E_RNA) where: Base-Base interactions energy: -740.712 where: short stacking energy: -317.167 Base-Backbone interact. energy: -0.721 local terms energy: -338.383929 where: bonds (distance) C4'-P energy: -58.129 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -64.691 flat angles P-C4'-P energy: -55.682 tors. eta vs tors. theta energy: -99.112 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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1015.968082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.968082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.753720 (E_RNA) where: Base-Base interactions energy: -706.603 where: short stacking energy: -282.534 Base-Backbone interact. energy: -0.200 local terms energy: -311.949969 where: bonds (distance) C4'-P energy: -57.174 bonds (distance) P-C4' energy: -59.259 flat angles C4'-P-C4' energy: -70.145 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -85.197 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: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -990.997667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.997667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.038848 (E_RNA) where: Base-Base interactions energy: -692.749 where: short stacking energy: -287.112 Base-Backbone interact. energy: -0.544 local terms energy: -301.745944 where: bonds (distance) C4'-P energy: -62.118 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -86.700 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1329.846450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.846450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.292273 (E_RNA) where: Base-Base interactions energy: -945.703 where: short stacking energy: -394.920 Base-Backbone interact. energy: -1.400 local terms energy: -383.189386 where: bonds (distance) C4'-P energy: -68.255 bonds (distance) P-C4' energy: -71.509 flat angles C4'-P-C4' energy: -72.011 flat angles P-C4'-P energy: -56.246 tors. eta vs tors. theta energy: -115.169 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1293.198848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.198848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.881538 (E_RNA) where: Base-Base interactions energy: -908.902 where: short stacking energy: -413.942 Base-Backbone interact. energy: 0.582 local terms energy: -385.561592 where: bonds (distance) C4'-P energy: -56.481 bonds (distance) P-C4' energy: -62.802 flat angles C4'-P-C4' energy: -83.416 flat angles P-C4'-P energy: -56.069 tors. eta vs tors. theta energy: -126.794 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: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1248.503238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.503238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.494407 (E_RNA) where: Base-Base interactions energy: -859.425 where: short stacking energy: -390.893 Base-Backbone interact. energy: -0.695 local terms energy: -389.373647 where: bonds (distance) C4'-P energy: -66.167 bonds (distance) P-C4' energy: -70.130 flat angles C4'-P-C4' energy: -80.881 flat angles P-C4'-P energy: -51.580 tors. eta vs tors. theta energy: -120.615 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1201.334382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.334382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.903782 (E_RNA) where: Base-Base interactions energy: -846.910 where: short stacking energy: -353.572 Base-Backbone interact. energy: -0.569 local terms energy: -354.425394 where: bonds (distance) C4'-P energy: -63.391 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -75.117 flat angles P-C4'-P energy: -57.730 tors. eta vs tors. theta energy: -107.428 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1222.316584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.316584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.867439 (E_RNA) where: Base-Base interactions energy: -876.415 where: short stacking energy: -355.794 Base-Backbone interact. energy: 0.568 local terms energy: -347.020256 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -62.559 flat angles C4'-P-C4' energy: -73.311 flat angles P-C4'-P energy: -51.880 tors. eta vs tors. theta energy: -104.970 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1140.880387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.880387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.267459 (E_RNA) where: Base-Base interactions energy: -817.833 where: short stacking energy: -331.997 Base-Backbone interact. energy: -1.311 local terms energy: -322.123264 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -73.883 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -101.247 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1132.851083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.851083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.010785 (E_RNA) where: Base-Base interactions energy: -790.932 where: short stacking energy: -343.836 Base-Backbone interact. energy: -1.849 local terms energy: -341.229976 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -74.890 flat angles P-C4'-P energy: -46.723 tors. eta vs tors. theta energy: -109.132 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1058.120616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.120616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.207791 (E_RNA) where: Base-Base interactions energy: -738.534 where: short stacking energy: -297.079 Base-Backbone interact. energy: -0.772 local terms energy: -319.901732 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -67.126 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -92.002 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: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1017.391712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.391712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.744402 (E_RNA) where: Base-Base interactions energy: -734.565 where: short stacking energy: -312.423 Base-Backbone interact. energy: -2.179 local terms energy: -282.001018 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -96.125 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -981.144979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.144979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.146292 (E_RNA) where: Base-Base interactions energy: -664.028 where: short stacking energy: -274.938 Base-Backbone interact. energy: -0.566 local terms energy: -317.551673 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -72.075 flat angles C4'-P-C4' energy: -74.118 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -84.139 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: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1334.848918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.848918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.629526 (E_RNA) where: Base-Base interactions energy: -936.564 where: short stacking energy: -399.778 Base-Backbone interact. energy: -0.968 local terms energy: -398.097250 where: bonds (distance) C4'-P energy: -64.463 bonds (distance) P-C4' energy: -71.891 flat angles C4'-P-C4' energy: -79.228 flat angles P-C4'-P energy: -56.311 tors. eta vs tors. theta energy: -126.205 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: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1315.436585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.436585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.057972 (E_RNA) where: Base-Base interactions energy: -929.189 where: short stacking energy: -401.009 Base-Backbone interact. energy: -0.314 local terms energy: -386.555066 where: bonds (distance) C4'-P energy: -64.136 bonds (distance) P-C4' energy: -61.388 flat angles C4'-P-C4' energy: -80.731 flat angles P-C4'-P energy: -57.190 tors. eta vs tors. theta energy: -123.109 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1239.661241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.661241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.101278 (E_RNA) where: Base-Base interactions energy: -847.527 where: short stacking energy: -386.098 Base-Backbone interact. energy: 0.087 local terms energy: -392.661205 where: bonds (distance) C4'-P energy: -73.481 bonds (distance) P-C4' energy: -65.577 flat angles C4'-P-C4' energy: -78.941 flat angles P-C4'-P energy: -52.499 tors. eta vs tors. theta energy: -122.163 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1209.934534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.934534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.382881 (E_RNA) where: Base-Base interactions energy: -845.826 where: short stacking energy: -345.124 Base-Backbone interact. energy: 0.255 local terms energy: -366.811906 where: bonds (distance) C4'-P energy: -67.498 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -75.717 flat angles P-C4'-P energy: -55.996 tors. eta vs tors. theta energy: -109.775 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: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1202.587286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.587286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.460690 (E_RNA) where: Base-Base interactions energy: -837.055 where: short stacking energy: -347.387 Base-Backbone interact. energy: -0.788 local terms energy: -365.617624 where: bonds (distance) C4'-P energy: -73.370 bonds (distance) P-C4' energy: -60.555 flat angles C4'-P-C4' energy: -78.037 flat angles P-C4'-P energy: -48.132 tors. eta vs tors. theta energy: -105.524 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1145.132439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.132439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.172296 (E_RNA) where: Base-Base interactions energy: -809.555 where: short stacking energy: -337.983 Base-Backbone interact. energy: -0.242 local terms energy: -336.375860 where: bonds (distance) C4'-P energy: -57.783 bonds (distance) P-C4' energy: -64.620 flat angles C4'-P-C4' energy: -71.203 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -101.430 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1106.614982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.614982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.234709 (E_RNA) where: Base-Base interactions energy: -769.470 where: short stacking energy: -323.417 Base-Backbone interact. energy: -0.607 local terms energy: -338.158386 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -65.071 flat angles C4'-P-C4' energy: -77.209 flat angles P-C4'-P energy: -44.443 tors. eta vs tors. theta energy: -94.152 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: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1061.651583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.651583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.631426 (E_RNA) where: Base-Base interactions energy: -715.300 where: short stacking energy: -293.987 Base-Backbone interact. energy: 0.289 local terms energy: -347.620228 where: bonds (distance) C4'-P energy: -58.825 bonds (distance) P-C4' energy: -65.862 flat angles C4'-P-C4' energy: -75.331 flat angles P-C4'-P energy: -54.367 tors. eta vs tors. theta energy: -93.235 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: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1002.900173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.900173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.779929 (E_RNA) where: Base-Base interactions energy: -711.577 where: short stacking energy: -297.891 Base-Backbone interact. energy: -1.238 local terms energy: -290.964527 where: bonds (distance) C4'-P energy: -62.220 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -63.120 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -86.183 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -956.670335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.670335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.493807 (E_RNA) where: Base-Base interactions energy: -668.893 where: short stacking energy: -268.914 Base-Backbone interact. energy: 0.020 local terms energy: -288.620619 where: bonds (distance) C4'-P energy: -56.675 bonds (distance) P-C4' energy: -58.092 flat angles C4'-P-C4' energy: -65.967 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -78.385 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: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1314.508517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.508517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.748170 (E_RNA) where: Base-Base interactions energy: -909.407 where: short stacking energy: -397.219 Base-Backbone interact. energy: -1.755 local terms energy: -403.586650 where: bonds (distance) C4'-P energy: -72.443 bonds (distance) P-C4' energy: -67.563 flat angles C4'-P-C4' energy: -84.964 flat angles P-C4'-P energy: -54.959 tors. eta vs tors. theta energy: -123.658 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1317.336091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.336091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.701181 (E_RNA) where: Base-Base interactions energy: -915.653 where: short stacking energy: -377.794 Base-Backbone interact. energy: -0.882 local terms energy: -401.165797 where: bonds (distance) C4'-P energy: -72.891 bonds (distance) P-C4' energy: -71.019 flat angles C4'-P-C4' energy: -84.188 flat angles P-C4'-P energy: -54.931 tors. eta vs tors. theta energy: -118.137 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1259.221333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.221333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.393296 (E_RNA) where: Base-Base interactions energy: -848.814 where: short stacking energy: -370.956 Base-Backbone interact. energy: 0.446 local terms energy: -412.025929 where: bonds (distance) C4'-P energy: -70.080 bonds (distance) P-C4' energy: -74.657 flat angles C4'-P-C4' energy: -86.707 flat angles P-C4'-P energy: -62.134 tors. eta vs tors. theta energy: -118.447 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: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1258.041836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.041836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.308197 (E_RNA) where: Base-Base interactions energy: -873.159 where: short stacking energy: -351.001 Base-Backbone interact. energy: 0.121 local terms energy: -385.269714 where: bonds (distance) C4'-P energy: -67.552 bonds (distance) P-C4' energy: -67.694 flat angles C4'-P-C4' energy: -87.769 flat angles P-C4'-P energy: -58.748 tors. eta vs tors. theta energy: -103.507 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: 16 Temperature: 1.100000 Total energy: -1207.213855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.213855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.697048 (E_RNA) where: Base-Base interactions energy: -839.071 where: short stacking energy: -363.032 Base-Backbone interact. energy: 2.242 local terms energy: -371.868148 where: bonds (distance) C4'-P energy: -75.629 bonds (distance) P-C4' energy: -69.736 flat angles C4'-P-C4' energy: -68.820 flat angles P-C4'-P energy: -50.529 tors. eta vs tors. theta energy: -107.154 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: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1150.004544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.004544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.491854 (E_RNA) where: Base-Base interactions energy: -795.053 where: short stacking energy: -328.982 Base-Backbone interact. energy: -1.484 local terms energy: -353.955623 where: bonds (distance) C4'-P energy: -60.211 bonds (distance) P-C4' energy: -62.366 flat angles C4'-P-C4' energy: -73.723 flat angles P-C4'-P energy: -56.403 tors. eta vs tors. theta energy: -101.253 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1121.946251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.946251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.973516 (E_RNA) where: Base-Base interactions energy: -763.073 where: short stacking energy: -336.209 Base-Backbone interact. energy: -0.765 local terms energy: -360.135166 where: bonds (distance) C4'-P energy: -64.725 bonds (distance) P-C4' energy: -72.622 flat angles C4'-P-C4' energy: -78.919 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -107.892 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: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1076.976128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.976128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.206044 (E_RNA) where: Base-Base interactions energy: -748.737 where: short stacking energy: -309.316 Base-Backbone interact. energy: -0.295 local terms energy: -329.174169 where: bonds (distance) C4'-P energy: -56.782 bonds (distance) P-C4' energy: -62.089 flat angles C4'-P-C4' energy: -63.781 flat angles P-C4'-P energy: -46.089 tors. eta vs tors. theta energy: -100.433 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -988.438037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.438037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.723485 (E_RNA) where: Base-Base interactions energy: -705.105 where: short stacking energy: -287.647 Base-Backbone interact. energy: -2.137 local terms energy: -282.480816 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -66.156 flat angles P-C4'-P energy: -51.284 tors. eta vs tors. theta energy: -79.652 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: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -993.460822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.460822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.793377 (E_RNA) where: Base-Base interactions energy: -697.328 where: short stacking energy: -282.519 Base-Backbone interact. energy: -0.375 local terms energy: -298.089635 where: bonds (distance) C4'-P energy: -54.687 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -66.403 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -83.625 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: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1318.049988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.049988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.675903 (E_RNA) where: Base-Base interactions energy: -911.256 where: short stacking energy: -396.070 Base-Backbone interact. energy: -1.825 local terms energy: -405.594353 where: bonds (distance) C4'-P energy: -69.266 bonds (distance) P-C4' energy: -71.410 flat angles C4'-P-C4' energy: -82.804 flat angles P-C4'-P energy: -56.458 tors. eta vs tors. theta energy: -125.657 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1317.105920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.105920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.276386 (E_RNA) where: Base-Base interactions energy: -906.512 where: short stacking energy: -372.045 Base-Backbone interact. energy: -1.550 local terms energy: -410.213533 where: bonds (distance) C4'-P energy: -70.285 bonds (distance) P-C4' energy: -78.617 flat angles C4'-P-C4' energy: -85.281 flat angles P-C4'-P energy: -56.759 tors. eta vs tors. theta energy: -119.271 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: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1262.632408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.632408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.745467 (E_RNA) where: Base-Base interactions energy: -862.997 where: short stacking energy: -366.136 Base-Backbone interact. energy: -0.560 local terms energy: -400.188437 where: bonds (distance) C4'-P energy: -78.410 bonds (distance) P-C4' energy: -70.823 flat angles C4'-P-C4' energy: -83.125 flat angles P-C4'-P energy: -53.173 tors. eta vs tors. theta energy: -114.658 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1233.518665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.518665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.502943 (E_RNA) where: Base-Base interactions energy: -870.795 where: short stacking energy: -372.841 Base-Backbone interact. energy: 3.041 local terms energy: -366.749419 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -74.826 flat angles C4'-P-C4' energy: -80.527 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -114.024 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: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1212.674604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.674604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.232581 (E_RNA) where: Base-Base interactions energy: -843.769 where: short stacking energy: -375.935 Base-Backbone interact. energy: 4.002 local terms energy: -373.465961 where: bonds (distance) C4'-P energy: -67.180 bonds (distance) P-C4' energy: -73.612 flat angles C4'-P-C4' energy: -75.205 flat angles P-C4'-P energy: -52.073 tors. eta vs tors. theta energy: -105.396 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1144.169606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.169606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.512623 (E_RNA) where: Base-Base interactions energy: -813.884 where: short stacking energy: -353.468 Base-Backbone interact. energy: 2.977 local terms energy: -333.606167 where: bonds (distance) C4'-P energy: -55.769 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -73.829 flat angles P-C4'-P energy: -49.459 tors. eta vs tors. theta energy: -108.423 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1145.119485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.119485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.567251 (E_RNA) where: Base-Base interactions energy: -799.696 where: short stacking energy: -335.297 Base-Backbone interact. energy: -1.884 local terms energy: -344.987163 where: bonds (distance) C4'-P energy: -60.147 bonds (distance) P-C4' energy: -58.386 flat angles C4'-P-C4' energy: -79.413 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -106.173 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: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1095.384417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.384417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.098443 (E_RNA) where: Base-Base interactions energy: -771.639 where: short stacking energy: -322.569 Base-Backbone interact. energy: -1.162 local terms energy: -323.297175 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -70.185 flat angles P-C4'-P energy: -52.428 tors. eta vs tors. theta energy: -100.810 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -967.520257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.520257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.499994 (E_RNA) where: Base-Base interactions energy: -689.647 where: short stacking energy: -280.698 Base-Backbone interact. energy: -0.914 local terms energy: -277.938566 where: bonds (distance) C4'-P energy: -60.636 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -76.052 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: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -927.330005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.330005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.144008 (E_RNA) where: Base-Base interactions energy: -644.733 where: short stacking energy: -261.900 Base-Backbone interact. energy: -1.388 local terms energy: -284.023583 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -87.768 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: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1320.169456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.169456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.256742 (E_RNA) where: Base-Base interactions energy: -916.121 where: short stacking energy: -393.204 Base-Backbone interact. energy: 1.668 local terms energy: -406.803130 where: bonds (distance) C4'-P energy: -73.131 bonds (distance) P-C4' energy: -75.034 flat angles C4'-P-C4' energy: -82.079 flat angles P-C4'-P energy: -56.829 tors. eta vs tors. theta energy: -119.729 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1311.157326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.157326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.723469 (E_RNA) where: Base-Base interactions energy: -918.360 where: short stacking energy: -387.021 Base-Backbone interact. energy: -1.260 local terms energy: -392.103523 where: bonds (distance) C4'-P energy: -70.022 bonds (distance) P-C4' energy: -65.817 flat angles C4'-P-C4' energy: -76.818 flat angles P-C4'-P energy: -60.040 tors. eta vs tors. theta energy: -119.407 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1259.997699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.997699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.987654 (E_RNA) where: Base-Base interactions energy: -856.248 where: short stacking energy: -373.573 Base-Backbone interact. energy: -0.596 local terms energy: -404.143211 where: bonds (distance) C4'-P energy: -69.345 bonds (distance) P-C4' energy: -75.823 flat angles C4'-P-C4' energy: -85.016 flat angles P-C4'-P energy: -56.963 tors. eta vs tors. theta energy: -116.996 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: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1240.910715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.910715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.374643 (E_RNA) where: Base-Base interactions energy: -865.073 where: short stacking energy: -352.356 Base-Backbone interact. energy: 2.353 local terms energy: -379.654952 where: bonds (distance) C4'-P energy: -59.926 bonds (distance) P-C4' energy: -62.297 flat angles C4'-P-C4' energy: -78.544 flat angles P-C4'-P energy: -68.022 tors. eta vs tors. theta energy: -110.865 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1200.841854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.841854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.497911 (E_RNA) where: Base-Base interactions energy: -840.656 where: short stacking energy: -354.496 Base-Backbone interact. energy: -1.224 local terms energy: -359.618339 where: bonds (distance) C4'-P energy: -64.307 bonds (distance) P-C4' energy: -56.223 flat angles C4'-P-C4' energy: -79.916 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -110.607 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1148.529085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.529085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.858207 (E_RNA) where: Base-Base interactions energy: -783.910 where: short stacking energy: -322.025 Base-Backbone interact. energy: -1.561 local terms energy: -364.387206 where: bonds (distance) C4'-P energy: -63.739 bonds (distance) P-C4' energy: -57.271 flat angles C4'-P-C4' energy: -75.180 flat angles P-C4'-P energy: -60.696 tors. eta vs tors. theta energy: -107.501 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: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1089.214532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.214532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.016507 (E_RNA) where: Base-Base interactions energy: -746.149 where: short stacking energy: -307.562 Base-Backbone interact. energy: 1.559 local terms energy: -345.425852 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -72.138 flat angles C4'-P-C4' energy: -72.248 flat angles P-C4'-P energy: -55.702 tors. eta vs tors. theta energy: -90.045 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: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1106.221544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.221544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.620917 (E_RNA) where: Base-Base interactions energy: -797.812 where: short stacking energy: -347.206 Base-Backbone interact. energy: -0.689 local terms energy: -311.120780 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -61.833 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -105.689 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -953.379886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.379886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.225985 (E_RNA) where: Base-Base interactions energy: -656.824 where: short stacking energy: -255.308 Base-Backbone interact. energy: 2.087 local terms energy: -300.489189 where: bonds (distance) C4'-P energy: -63.327 bonds (distance) P-C4' energy: -68.742 flat angles C4'-P-C4' energy: -67.535 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -66.959 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: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -988.240462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.240462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.602274 (E_RNA) where: Base-Base interactions energy: -691.932 where: short stacking energy: -297.382 Base-Backbone interact. energy: -0.624 local terms energy: -298.045915 where: bonds (distance) C4'-P energy: -58.568 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -69.207 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -81.314 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: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1327.917494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.917494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.432900 (E_RNA) where: Base-Base interactions energy: -925.181 where: short stacking energy: -408.960 Base-Backbone interact. energy: -0.886 local terms energy: -403.366261 where: bonds (distance) C4'-P energy: -68.943 bonds (distance) P-C4' energy: -65.393 flat angles C4'-P-C4' energy: -91.048 flat angles P-C4'-P energy: -56.258 tors. eta vs tors. theta energy: -121.724 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1306.775992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.775992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.298965 (E_RNA) where: Base-Base interactions energy: -915.010 where: short stacking energy: -374.985 Base-Backbone interact. energy: -1.503 local terms energy: -391.786679 where: bonds (distance) C4'-P energy: -56.251 bonds (distance) P-C4' energy: -72.367 flat angles C4'-P-C4' energy: -88.222 flat angles P-C4'-P energy: -56.060 tors. eta vs tors. theta energy: -118.887 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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1291.036721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.036721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.008186 (E_RNA) where: Base-Base interactions energy: -888.889 where: short stacking energy: -394.860 Base-Backbone interact. energy: -2.443 local terms energy: -400.675825 where: bonds (distance) C4'-P energy: -71.371 bonds (distance) P-C4' energy: -77.694 flat angles C4'-P-C4' energy: -79.475 flat angles P-C4'-P energy: -55.190 tors. eta vs tors. theta energy: -116.947 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: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1231.869374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.869374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.541956 (E_RNA) where: Base-Base interactions energy: -858.513 where: short stacking energy: -364.880 Base-Backbone interact. energy: -0.920 local terms energy: -374.108661 where: bonds (distance) C4'-P energy: -63.218 bonds (distance) P-C4' energy: -70.321 flat angles C4'-P-C4' energy: -84.499 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -110.002 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: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1201.541769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.541769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.495217 (E_RNA) where: Base-Base interactions energy: -828.893 where: short stacking energy: -368.904 Base-Backbone interact. energy: -0.839 local terms energy: -372.762841 where: bonds (distance) C4'-P energy: -58.745 bonds (distance) P-C4' energy: -57.633 flat angles C4'-P-C4' energy: -89.791 flat angles P-C4'-P energy: -52.500 tors. eta vs tors. theta energy: -114.095 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1123.664624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.664624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.604050 (E_RNA) where: Base-Base interactions energy: -780.214 where: short stacking energy: -339.199 Base-Backbone interact. energy: -1.146 local terms energy: -343.244701 where: bonds (distance) C4'-P energy: -56.419 bonds (distance) P-C4' energy: -70.704 flat angles C4'-P-C4' energy: -66.430 flat angles P-C4'-P energy: -50.331 tors. eta vs tors. theta energy: -99.360 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: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1072.410239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.410239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.988515 (E_RNA) where: Base-Base interactions energy: -766.057 where: short stacking energy: -319.764 Base-Backbone interact. energy: -0.827 local terms energy: -307.105311 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -63.304 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -48.230 tors. eta vs tors. theta energy: -89.918 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: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1101.172779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.172779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.325582 (E_RNA) where: Base-Base interactions energy: -784.965 where: short stacking energy: -343.870 Base-Backbone interact. energy: -1.067 local terms energy: -316.293215 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -60.991 flat angles C4'-P-C4' energy: -72.205 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -92.261 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -984.547037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.547037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.927596 (E_RNA) where: Base-Base interactions energy: -702.702 where: short stacking energy: -283.713 Base-Backbone interact. energy: -1.391 local terms energy: -282.834457 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -45.773 tors. eta vs tors. theta energy: -88.230 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -987.931101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.931101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.380936 (E_RNA) where: Base-Base interactions energy: -692.516 where: short stacking energy: -298.939 Base-Backbone interact. energy: -0.050 local terms energy: -296.815170 where: bonds (distance) C4'-P energy: -60.436 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -64.875 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1309.871981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.871981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.381322 (E_RNA) where: Base-Base interactions energy: -916.085 where: short stacking energy: -393.512 Base-Backbone interact. energy: 2.320 local terms energy: -397.616437 where: bonds (distance) C4'-P energy: -68.404 bonds (distance) P-C4' energy: -74.728 flat angles C4'-P-C4' energy: -80.493 flat angles P-C4'-P energy: -55.390 tors. eta vs tors. theta energy: -118.601 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: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1339.677935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.677935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.618688 (E_RNA) where: Base-Base interactions energy: -950.926 where: short stacking energy: -404.178 Base-Backbone interact. energy: -1.589 local terms energy: -388.104371 where: bonds (distance) C4'-P energy: -65.891 bonds (distance) P-C4' energy: -68.773 flat angles C4'-P-C4' energy: -76.291 flat angles P-C4'-P energy: -59.243 tors. eta vs tors. theta energy: -117.907 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1261.920023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.920023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.716003 (E_RNA) where: Base-Base interactions energy: -868.924 where: short stacking energy: -390.927 Base-Backbone interact. energy: -0.996 local terms energy: -392.795593 where: bonds (distance) C4'-P energy: -73.533 bonds (distance) P-C4' energy: -63.990 flat angles C4'-P-C4' energy: -82.337 flat angles P-C4'-P energy: -54.173 tors. eta vs tors. theta energy: -118.762 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1253.151519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.151519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.571415 (E_RNA) where: Base-Base interactions energy: -876.833 where: short stacking energy: -372.158 Base-Backbone interact. energy: 0.512 local terms energy: -378.250374 where: bonds (distance) C4'-P energy: -68.054 bonds (distance) P-C4' energy: -75.524 flat angles C4'-P-C4' energy: -75.198 flat angles P-C4'-P energy: -48.113 tors. eta vs tors. theta energy: -111.362 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: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1207.363372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.363372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.489317 (E_RNA) where: Base-Base interactions energy: -841.543 where: short stacking energy: -374.199 Base-Backbone interact. energy: -1.383 local terms energy: -365.562733 where: bonds (distance) C4'-P energy: -66.155 bonds (distance) P-C4' energy: -60.320 flat angles C4'-P-C4' energy: -75.715 flat angles P-C4'-P energy: -48.877 tors. eta vs tors. theta energy: -114.496 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: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1168.634350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.634350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.691476 (E_RNA) where: Base-Base interactions energy: -821.219 where: short stacking energy: -342.677 Base-Backbone interact. energy: -0.577 local terms energy: -347.896086 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -75.979 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -115.131 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: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1104.155261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.155261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.145183 (E_RNA) where: Base-Base interactions energy: -783.907 where: short stacking energy: -337.958 Base-Backbone interact. energy: -0.272 local terms energy: -320.965762 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -69.168 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -108.874 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1078.866674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.866674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.865107 (E_RNA) where: Base-Base interactions energy: -767.588 where: short stacking energy: -325.736 Base-Backbone interact. energy: 0.400 local terms energy: -312.676977 where: bonds (distance) C4'-P energy: -58.690 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -71.842 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -88.197 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: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -983.228944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.228944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.424443 (E_RNA) where: Base-Base interactions energy: -707.316 where: short stacking energy: -292.904 Base-Backbone interact. energy: 1.285 local terms energy: -278.392737 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -69.809 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -72.714 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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -947.974191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.974191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.328156 (E_RNA) where: Base-Base interactions energy: -656.839 where: short stacking energy: -297.030 Base-Backbone interact. energy: 0.707 local terms energy: -294.196409 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -66.750 flat angles P-C4'-P energy: -46.591 tors. eta vs tors. theta energy: -85.339 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: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1295.963667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.963667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.379109 (E_RNA) where: Base-Base interactions energy: -895.729 where: short stacking energy: -386.463 Base-Backbone interact. energy: -2.286 local terms energy: -399.363508 where: bonds (distance) C4'-P energy: -71.124 bonds (distance) P-C4' energy: -70.202 flat angles C4'-P-C4' energy: -85.535 flat angles P-C4'-P energy: -54.387 tors. eta vs tors. theta energy: -118.116 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1312.691203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.691203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.323873 (E_RNA) where: Base-Base interactions energy: -934.900 where: short stacking energy: -380.925 Base-Backbone interact. energy: -1.294 local terms energy: -378.130141 where: bonds (distance) C4'-P energy: -67.654 bonds (distance) P-C4' energy: -70.605 flat angles C4'-P-C4' energy: -81.263 flat angles P-C4'-P energy: -47.333 tors. eta vs tors. theta energy: -111.275 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1261.940819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.940819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.482210 (E_RNA) where: Base-Base interactions energy: -889.761 where: short stacking energy: -368.525 Base-Backbone interact. energy: -0.336 local terms energy: -372.384824 where: bonds (distance) C4'-P energy: -58.010 bonds (distance) P-C4' energy: -70.386 flat angles C4'-P-C4' energy: -77.660 flat angles P-C4'-P energy: -57.573 tors. eta vs tors. theta energy: -108.755 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: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1231.665896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.665896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.560601 (E_RNA) where: Base-Base interactions energy: -869.680 where: short stacking energy: -368.253 Base-Backbone interact. energy: -1.526 local terms energy: -361.354633 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -70.798 flat angles C4'-P-C4' energy: -80.530 flat angles P-C4'-P energy: -50.791 tors. eta vs tors. theta energy: -108.530 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1231.865529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.865529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.843509 (E_RNA) where: Base-Base interactions energy: -851.328 where: short stacking energy: -369.566 Base-Backbone interact. energy: -1.055 local terms energy: -380.459703 where: bonds (distance) C4'-P energy: -66.800 bonds (distance) P-C4' energy: -69.360 flat angles C4'-P-C4' energy: -79.831 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -119.976 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1137.514827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.514827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.585994 (E_RNA) where: Base-Base interactions energy: -812.420 where: short stacking energy: -332.830 Base-Backbone interact. energy: -1.438 local terms energy: -325.727997 where: bonds (distance) C4'-P energy: -62.078 bonds (distance) P-C4' energy: -54.987 flat angles C4'-P-C4' energy: -74.196 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -90.731 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: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1079.159939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.159939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.978943 (E_RNA) where: Base-Base interactions energy: -765.057 where: short stacking energy: -331.533 Base-Backbone interact. energy: -0.535 local terms energy: -314.386814 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -63.241 flat angles P-C4'-P energy: -51.291 tors. eta vs tors. theta energy: -95.016 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1090.291480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.291480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.934411 (E_RNA) where: Base-Base interactions energy: -754.585 where: short stacking energy: -330.636 Base-Backbone interact. energy: 1.565 local terms energy: -338.913807 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -74.740 flat angles P-C4'-P energy: -56.402 tors. eta vs tors. theta energy: -93.623 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: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -978.177799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.177799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.863270 (E_RNA) where: Base-Base interactions energy: -655.619 where: short stacking energy: -287.123 Base-Backbone interact. energy: -2.086 local terms energy: -323.159007 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -60.459 flat angles C4'-P-C4' energy: -72.629 flat angles P-C4'-P energy: -55.033 tors. eta vs tors. theta energy: -84.349 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: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -981.773354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.773354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.505404 (E_RNA) where: Base-Base interactions energy: -696.582 where: short stacking energy: -300.144 Base-Backbone interact. energy: 1.286 local terms energy: -288.209247 where: bonds (distance) C4'-P energy: -52.242 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -62.794 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -84.636 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1337.100972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.100972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.507678 (E_RNA) where: Base-Base interactions energy: -939.612 where: short stacking energy: -391.020 Base-Backbone interact. energy: -0.888 local terms energy: -398.007717 where: bonds (distance) C4'-P energy: -67.755 bonds (distance) P-C4' energy: -73.653 flat angles C4'-P-C4' energy: -83.141 flat angles P-C4'-P energy: -50.049 tors. eta vs tors. theta energy: -123.411 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: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1293.159490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.159490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.024389 (E_RNA) where: Base-Base interactions energy: -919.234 where: short stacking energy: -382.079 Base-Backbone interact. energy: -1.082 local terms energy: -373.709283 where: bonds (distance) C4'-P energy: -56.735 bonds (distance) P-C4' energy: -63.452 flat angles C4'-P-C4' energy: -82.738 flat angles P-C4'-P energy: -56.737 tors. eta vs tors. theta energy: -114.047 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1271.208239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.208239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.999978 (E_RNA) where: Base-Base interactions energy: -886.295 where: short stacking energy: -370.755 Base-Backbone interact. energy: -1.469 local terms energy: -384.236368 where: bonds (distance) C4'-P energy: -68.824 bonds (distance) P-C4' energy: -76.454 flat angles C4'-P-C4' energy: -75.932 flat angles P-C4'-P energy: -52.879 tors. eta vs tors. theta energy: -110.148 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1217.372118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.372118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.518787 (E_RNA) where: Base-Base interactions energy: -850.430 where: short stacking energy: -363.524 Base-Backbone interact. energy: -1.287 local terms energy: -366.801338 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -70.014 flat angles C4'-P-C4' energy: -84.272 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -114.241 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: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1209.451758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.451758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.578471 (E_RNA) where: Base-Base interactions energy: -859.616 where: short stacking energy: -348.644 Base-Backbone interact. energy: -0.537 local terms energy: -350.426051 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -78.098 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -111.310 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: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1134.357955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.357955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.770296 (E_RNA) where: Base-Base interactions energy: -782.647 where: short stacking energy: -333.414 Base-Backbone interact. energy: -0.874 local terms energy: -354.249596 where: bonds (distance) C4'-P energy: -62.630 bonds (distance) P-C4' energy: -60.099 flat angles C4'-P-C4' energy: -76.422 flat angles P-C4'-P energy: -51.985 tors. eta vs tors. theta energy: -103.114 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1109.897556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.897556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.255808 (E_RNA) where: Base-Base interactions energy: -778.410 where: short stacking energy: -332.462 Base-Backbone interact. energy: -1.849 local terms energy: -331.997249 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -66.121 flat angles C4'-P-C4' energy: -65.006 flat angles P-C4'-P energy: -48.680 tors. eta vs tors. theta energy: -100.187 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1089.709175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.709175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.351938 (E_RNA) where: Base-Base interactions energy: -740.403 where: short stacking energy: -312.176 Base-Backbone interact. energy: -0.120 local terms energy: -349.829729 where: bonds (distance) C4'-P energy: -63.849 bonds (distance) P-C4' energy: -57.748 flat angles C4'-P-C4' energy: -75.804 flat angles P-C4'-P energy: -56.845 tors. eta vs tors. theta energy: -95.585 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: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -974.096736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.096736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.009067 (E_RNA) where: Base-Base interactions energy: -672.964 where: short stacking energy: -285.495 Base-Backbone interact. energy: -0.830 local terms energy: -301.214556 where: bonds (distance) C4'-P energy: -57.823 bonds (distance) P-C4' energy: -59.908 flat angles C4'-P-C4' energy: -66.527 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -82.263 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: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -968.363854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.363854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.735757 (E_RNA) where: Base-Base interactions energy: -668.961 where: short stacking energy: -288.147 Base-Backbone interact. energy: -0.367 local terms energy: -300.407189 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -56.917 flat angles C4'-P-C4' energy: -63.698 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -83.153 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: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1336.879013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.879013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.895186 (E_RNA) where: Base-Base interactions energy: -939.259 where: short stacking energy: -377.250 Base-Backbone interact. energy: 0.938 local terms energy: -399.574414 where: bonds (distance) C4'-P energy: -65.964 bonds (distance) P-C4' energy: -72.924 flat angles C4'-P-C4' energy: -85.224 flat angles P-C4'-P energy: -62.153 tors. eta vs tors. theta energy: -113.311 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: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1292.860238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.860238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.879748 (E_RNA) where: Base-Base interactions energy: -894.691 where: short stacking energy: -387.596 Base-Backbone interact. energy: -0.183 local terms energy: -399.005900 where: bonds (distance) C4'-P energy: -70.051 bonds (distance) P-C4' energy: -75.333 flat angles C4'-P-C4' energy: -79.180 flat angles P-C4'-P energy: -63.144 tors. eta vs tors. theta energy: -111.298 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1290.617518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.617518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.069826 (E_RNA) where: Base-Base interactions energy: -904.550 where: short stacking energy: -384.585 Base-Backbone interact. energy: -0.933 local terms energy: -385.586238 where: bonds (distance) C4'-P energy: -63.284 bonds (distance) P-C4' energy: -65.856 flat angles C4'-P-C4' energy: -82.199 flat angles P-C4'-P energy: -57.759 tors. eta vs tors. theta energy: -116.489 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1256.293663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.293663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.572525 (E_RNA) where: Base-Base interactions energy: -892.610 where: short stacking energy: -363.407 Base-Backbone interact. energy: -2.579 local terms energy: -362.383501 where: bonds (distance) C4'-P energy: -55.421 bonds (distance) P-C4' energy: -72.544 flat angles C4'-P-C4' energy: -76.636 flat angles P-C4'-P energy: -43.298 tors. eta vs tors. theta energy: -114.485 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: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1189.211433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.211433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.896974 (E_RNA) where: Base-Base interactions energy: -847.162 where: short stacking energy: -340.941 Base-Backbone interact. energy: -1.765 local terms energy: -341.969989 where: bonds (distance) C4'-P energy: -53.467 bonds (distance) P-C4' energy: -62.599 flat angles C4'-P-C4' energy: -74.195 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -104.973 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: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1129.434076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.434076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.895239 (E_RNA) where: Base-Base interactions energy: -778.140 where: short stacking energy: -338.110 Base-Backbone interact. energy: -1.316 local terms energy: -350.439565 where: bonds (distance) C4'-P energy: -55.514 bonds (distance) P-C4' energy: -59.983 flat angles C4'-P-C4' energy: -72.636 flat angles P-C4'-P energy: -56.739 tors. eta vs tors. theta energy: -105.567 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1107.314553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.314553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.490765 (E_RNA) where: Base-Base interactions energy: -762.669 where: short stacking energy: -333.696 Base-Backbone interact. energy: -0.428 local terms energy: -348.394249 where: bonds (distance) C4'-P energy: -63.141 bonds (distance) P-C4' energy: -65.088 flat angles C4'-P-C4' energy: -74.793 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -108.260 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1104.027807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.027807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.156794 (E_RNA) where: Base-Base interactions energy: -763.692 where: short stacking energy: -313.716 Base-Backbone interact. energy: 0.336 local terms energy: -341.800213 where: bonds (distance) C4'-P energy: -59.655 bonds (distance) P-C4' energy: -61.980 flat angles C4'-P-C4' energy: -78.645 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -99.722 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1012.707242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.707242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.850982 (E_RNA) where: Base-Base interactions energy: -707.215 where: short stacking energy: -301.558 Base-Backbone interact. energy: -1.032 local terms energy: -305.603821 where: bonds (distance) C4'-P energy: -60.821 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -66.443 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -86.100 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: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -969.330312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.330312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.346618 (E_RNA) where: Base-Base interactions energy: -678.173 where: short stacking energy: -286.186 Base-Backbone interact. energy: -0.056 local terms energy: -292.117919 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -63.081 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -84.314 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: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1331.702781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.702781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.138555 (E_RNA) where: Base-Base interactions energy: -928.547 where: short stacking energy: -379.651 Base-Backbone interact. energy: -1.477 local terms energy: -403.114972 where: bonds (distance) C4'-P energy: -71.383 bonds (distance) P-C4' energy: -80.190 flat angles C4'-P-C4' energy: -86.134 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -116.882 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: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1268.731115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.731115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.528492 (E_RNA) where: Base-Base interactions energy: -862.621 where: short stacking energy: -385.086 Base-Backbone interact. energy: -0.671 local terms energy: -406.235959 where: bonds (distance) C4'-P energy: -71.287 bonds (distance) P-C4' energy: -76.199 flat angles C4'-P-C4' energy: -82.711 flat angles P-C4'-P energy: -59.989 tors. eta vs tors. theta energy: -116.049 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1279.469897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.469897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.415211 (E_RNA) where: Base-Base interactions energy: -880.489 where: short stacking energy: -367.429 Base-Backbone interact. energy: 1.080 local terms energy: -401.006006 where: bonds (distance) C4'-P energy: -72.699 bonds (distance) P-C4' energy: -73.517 flat angles C4'-P-C4' energy: -81.910 flat angles P-C4'-P energy: -55.217 tors. eta vs tors. theta energy: -117.662 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1207.816997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.816997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.213883 (E_RNA) where: Base-Base interactions energy: -826.300 where: short stacking energy: -358.255 Base-Backbone interact. energy: -1.963 local terms energy: -380.950032 where: bonds (distance) C4'-P energy: -73.069 bonds (distance) P-C4' energy: -71.522 flat angles C4'-P-C4' energy: -75.665 flat angles P-C4'-P energy: -47.096 tors. eta vs tors. theta energy: -113.598 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: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1210.195776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.195776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.362352 (E_RNA) where: Base-Base interactions energy: -859.423 where: short stacking energy: -367.271 Base-Backbone interact. energy: 0.756 local terms energy: -354.695145 where: bonds (distance) C4'-P energy: -57.520 bonds (distance) P-C4' energy: -74.747 flat angles C4'-P-C4' energy: -68.183 flat angles P-C4'-P energy: -48.874 tors. eta vs tors. theta energy: -105.371 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: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1128.039397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.039397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.434318 (E_RNA) where: Base-Base interactions energy: -792.853 where: short stacking energy: -340.834 Base-Backbone interact. energy: -0.615 local terms energy: -335.966583 where: bonds (distance) C4'-P energy: -60.839 bonds (distance) P-C4' energy: -66.352 flat angles C4'-P-C4' energy: -68.705 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -98.983 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: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1127.043626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.043626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.795391 (E_RNA) where: Base-Base interactions energy: -799.294 where: short stacking energy: -326.815 Base-Backbone interact. energy: -0.668 local terms energy: -327.832843 where: bonds (distance) C4'-P energy: -57.645 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -70.335 flat angles P-C4'-P energy: -46.881 tors. eta vs tors. theta energy: -102.479 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: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1055.597657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.597657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.850796 (E_RNA) where: Base-Base interactions energy: -728.616 where: short stacking energy: -311.174 Base-Backbone interact. energy: -0.548 local terms energy: -328.687213 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -62.253 flat angles C4'-P-C4' energy: -69.684 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -108.246 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: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1003.869191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.869191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.971179 (E_RNA) where: Base-Base interactions energy: -700.053 where: short stacking energy: -313.896 Base-Backbone interact. energy: -0.418 local terms energy: -306.499852 where: bonds (distance) C4'-P energy: -54.057 bonds (distance) P-C4' energy: -59.008 flat angles C4'-P-C4' energy: -65.558 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -89.378 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: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -988.603614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.603614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.897957 (E_RNA) where: Base-Base interactions energy: -708.258 where: short stacking energy: -277.817 Base-Backbone interact. energy: -1.338 local terms energy: -280.301229 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -61.580 flat angles C4'-P-C4' energy: -62.851 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -88.423 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1339.409567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.409567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.338034 (E_RNA) where: Base-Base interactions energy: -958.554 where: short stacking energy: -391.277 Base-Backbone interact. energy: -1.383 local terms energy: -380.400325 where: bonds (distance) C4'-P energy: -63.490 bonds (distance) P-C4' energy: -67.088 flat angles C4'-P-C4' energy: -80.361 flat angles P-C4'-P energy: -51.502 tors. eta vs tors. theta energy: -117.960 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: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1294.543981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.543981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.576178 (E_RNA) where: Base-Base interactions energy: -887.019 where: short stacking energy: -403.892 Base-Backbone interact. energy: -1.262 local terms energy: -408.295458 where: bonds (distance) C4'-P energy: -74.093 bonds (distance) P-C4' energy: -77.140 flat angles C4'-P-C4' energy: -77.996 flat angles P-C4'-P energy: -54.233 tors. eta vs tors. theta energy: -124.834 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: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1300.146747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.146747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.316532 (E_RNA) where: Base-Base interactions energy: -912.082 where: short stacking energy: -370.614 Base-Backbone interact. energy: -0.157 local terms energy: -389.077855 where: bonds (distance) C4'-P energy: -75.492 bonds (distance) P-C4' energy: -64.153 flat angles C4'-P-C4' energy: -79.550 flat angles P-C4'-P energy: -51.398 tors. eta vs tors. theta energy: -118.485 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: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1222.018954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.018954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.039036 (E_RNA) where: Base-Base interactions energy: -861.118 where: short stacking energy: -360.396 Base-Backbone interact. energy: -0.513 local terms energy: -361.407465 where: bonds (distance) C4'-P energy: -61.036 bonds (distance) P-C4' energy: -71.861 flat angles C4'-P-C4' energy: -73.675 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -113.045 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: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1189.301177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.301177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.588008 (E_RNA) where: Base-Base interactions energy: -833.206 where: short stacking energy: -360.969 Base-Backbone interact. energy: 0.116 local terms energy: -358.497949 where: bonds (distance) C4'-P energy: -58.980 bonds (distance) P-C4' energy: -59.363 flat angles C4'-P-C4' energy: -80.023 flat angles P-C4'-P energy: -47.272 tors. eta vs tors. theta energy: -112.860 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: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1187.034894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.034894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.070656 (E_RNA) where: Base-Base interactions energy: -827.456 where: short stacking energy: -346.950 Base-Backbone interact. energy: 0.310 local terms energy: -360.925449 where: bonds (distance) C4'-P energy: -64.197 bonds (distance) P-C4' energy: -64.581 flat angles C4'-P-C4' energy: -70.909 flat angles P-C4'-P energy: -52.647 tors. eta vs tors. theta energy: -108.591 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1094.688582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.688582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.125343 (E_RNA) where: Base-Base interactions energy: -751.035 where: short stacking energy: -300.945 Base-Backbone interact. energy: 0.112 local terms energy: -344.201609 where: bonds (distance) C4'-P energy: -61.948 bonds (distance) P-C4' energy: -64.594 flat angles C4'-P-C4' energy: -81.505 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -89.825 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1056.567535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.567535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.878741 (E_RNA) where: Base-Base interactions energy: -738.624 where: short stacking energy: -287.455 Base-Backbone interact. energy: 1.007 local terms energy: -319.262321 where: bonds (distance) C4'-P energy: -59.333 bonds (distance) P-C4' energy: -58.292 flat angles C4'-P-C4' energy: -71.961 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -90.513 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: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1009.463792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.463792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.592164 (E_RNA) where: Base-Base interactions energy: -707.478 where: short stacking energy: -311.057 Base-Backbone interact. energy: 0.825 local terms energy: -303.939011 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -61.185 flat angles C4'-P-C4' energy: -69.564 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -91.259 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1002.186580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.186580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.603365 (E_RNA) where: Base-Base interactions energy: -685.700 where: short stacking energy: -302.227 Base-Backbone interact. energy: -0.977 local terms energy: -316.926171 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -70.064 flat angles P-C4'-P energy: -45.096 tors. eta vs tors. theta energy: -90.134 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: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1337.291461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.291461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.470865 (E_RNA) where: Base-Base interactions energy: -954.249 where: short stacking energy: -400.238 Base-Backbone interact. energy: -0.286 local terms energy: -383.935304 where: bonds (distance) C4'-P energy: -61.409 bonds (distance) P-C4' energy: -70.576 flat angles C4'-P-C4' energy: -77.526 flat angles P-C4'-P energy: -57.711 tors. eta vs tors. theta energy: -116.714 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: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1294.715920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.715920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.719396 (E_RNA) where: Base-Base interactions energy: -886.469 where: short stacking energy: -376.353 Base-Backbone interact. energy: -1.947 local terms energy: -407.302850 where: bonds (distance) C4'-P energy: -66.503 bonds (distance) P-C4' energy: -76.326 flat angles C4'-P-C4' energy: -87.056 flat angles P-C4'-P energy: -54.455 tors. eta vs tors. theta energy: -122.963 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: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1276.087043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.087043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.731545 (E_RNA) where: Base-Base interactions energy: -892.104 where: short stacking energy: -359.290 Base-Backbone interact. energy: 0.569 local terms energy: -385.197505 where: bonds (distance) C4'-P energy: -68.745 bonds (distance) P-C4' energy: -72.377 flat angles C4'-P-C4' energy: -76.602 flat angles P-C4'-P energy: -56.932 tors. eta vs tors. theta energy: -110.542 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1232.402192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.402192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.656359 (E_RNA) where: Base-Base interactions energy: -869.061 where: short stacking energy: -359.236 Base-Backbone interact. energy: 0.521 local terms energy: -365.115783 where: bonds (distance) C4'-P energy: -63.436 bonds (distance) P-C4' energy: -60.624 flat angles C4'-P-C4' energy: -81.060 flat angles P-C4'-P energy: -55.147 tors. eta vs tors. theta energy: -104.850 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: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1209.545320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.545320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.307618 (E_RNA) where: Base-Base interactions energy: -851.596 where: short stacking energy: -355.980 Base-Backbone interact. energy: 1.592 local terms energy: -360.303668 where: bonds (distance) C4'-P energy: -59.147 bonds (distance) P-C4' energy: -62.987 flat angles C4'-P-C4' energy: -80.399 flat angles P-C4'-P energy: -52.695 tors. eta vs tors. theta energy: -105.076 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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1176.311339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.311339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.055337 (E_RNA) where: Base-Base interactions energy: -834.678 where: short stacking energy: -345.313 Base-Backbone interact. energy: 0.647 local terms energy: -343.024409 where: bonds (distance) C4'-P energy: -61.223 bonds (distance) P-C4' energy: -60.555 flat angles C4'-P-C4' energy: -68.278 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -107.570 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1148.480720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.480720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.569475 (E_RNA) where: Base-Base interactions energy: -795.212 where: short stacking energy: -343.274 Base-Backbone interact. energy: -0.727 local terms energy: -353.630627 where: bonds (distance) C4'-P energy: -71.578 bonds (distance) P-C4' energy: -61.674 flat angles C4'-P-C4' energy: -72.766 flat angles P-C4'-P energy: -48.534 tors. eta vs tors. theta energy: -99.078 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1062.402693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.402693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.705660 (E_RNA) where: Base-Base interactions energy: -745.405 where: short stacking energy: -301.550 Base-Backbone interact. energy: -1.017 local terms energy: -317.283154 where: bonds (distance) C4'-P energy: -57.415 bonds (distance) P-C4' energy: -67.527 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -55.088 tors. eta vs tors. theta energy: -82.900 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1055.179826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.179826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.896748 (E_RNA) where: Base-Base interactions energy: -743.370 where: short stacking energy: -319.766 Base-Backbone interact. energy: -0.488 local terms energy: -314.037958 where: bonds (distance) C4'-P energy: -60.647 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -67.372 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -88.413 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -952.404820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.404820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.213331 (E_RNA) where: Base-Base interactions energy: -658.801 where: short stacking energy: -284.318 Base-Backbone interact. energy: -1.234 local terms energy: -293.178463 where: bonds (distance) C4'-P energy: -56.060 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -65.461 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -76.285 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1342.264486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.264486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.321093 (E_RNA) where: Base-Base interactions energy: -957.461 where: short stacking energy: -390.464 Base-Backbone interact. energy: -2.354 local terms energy: -383.505874 where: bonds (distance) C4'-P energy: -71.169 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -88.435 flat angles P-C4'-P energy: -52.914 tors. eta vs tors. theta energy: -112.552 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1306.577148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.577148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.789933 (E_RNA) where: Base-Base interactions energy: -911.737 where: short stacking energy: -366.672 Base-Backbone interact. energy: -1.159 local terms energy: -394.894343 where: bonds (distance) C4'-P energy: -69.428 bonds (distance) P-C4' energy: -66.421 flat angles C4'-P-C4' energy: -82.339 flat angles P-C4'-P energy: -57.109 tors. eta vs tors. theta energy: -119.597 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1267.423297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.423297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.163810 (E_RNA) where: Base-Base interactions energy: -889.710 where: short stacking energy: -392.464 Base-Backbone interact. energy: -1.091 local terms energy: -377.362626 where: bonds (distance) C4'-P energy: -70.430 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -82.005 flat angles P-C4'-P energy: -50.141 tors. eta vs tors. theta energy: -118.654 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1271.851832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.851832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.951399 (E_RNA) where: Base-Base interactions energy: -889.617 where: short stacking energy: -365.434 Base-Backbone interact. energy: -0.861 local terms energy: -382.472705 where: bonds (distance) C4'-P energy: -68.487 bonds (distance) P-C4' energy: -72.964 flat angles C4'-P-C4' energy: -75.128 flat angles P-C4'-P energy: -53.760 tors. eta vs tors. theta energy: -112.134 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: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1201.263060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.263060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.802126 (E_RNA) where: Base-Base interactions energy: -854.940 where: short stacking energy: -356.124 Base-Backbone interact. energy: 2.800 local terms energy: -349.662554 where: bonds (distance) C4'-P energy: -64.630 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -77.584 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -103.407 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1184.459962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.459962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.446369 (E_RNA) where: Base-Base interactions energy: -841.656 where: short stacking energy: -357.157 Base-Backbone interact. energy: -1.297 local terms energy: -342.493328 where: bonds (distance) C4'-P energy: -67.905 bonds (distance) P-C4' energy: -58.133 flat angles C4'-P-C4' energy: -62.061 flat angles P-C4'-P energy: -45.380 tors. eta vs tors. theta energy: -109.015 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: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1080.527029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.527029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.400815 (E_RNA) where: Base-Base interactions energy: -763.896 where: short stacking energy: -343.719 Base-Backbone interact. energy: -1.077 local terms energy: -317.428466 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -74.324 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -105.919 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: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1040.400238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.400238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.335675 (E_RNA) where: Base-Base interactions energy: -731.383 where: short stacking energy: -312.828 Base-Backbone interact. energy: 1.142 local terms energy: -311.094548 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -62.097 flat angles C4'-P-C4' energy: -67.933 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -89.514 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: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1031.120543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.120543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.650817 (E_RNA) where: Base-Base interactions energy: -715.926 where: short stacking energy: -301.505 Base-Backbone interact. energy: -0.853 local terms energy: -314.871671 where: bonds (distance) C4'-P energy: -64.429 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -67.264 flat angles P-C4'-P energy: -44.219 tors. eta vs tors. theta energy: -90.695 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -946.127154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.127154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.403755 (E_RNA) where: Base-Base interactions energy: -668.995 where: short stacking energy: -283.328 Base-Backbone interact. energy: -0.647 local terms energy: -277.762140 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -65.428 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -74.043 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: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1361.521458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.521458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.191012 (E_RNA) where: Base-Base interactions energy: -958.591 where: short stacking energy: -385.263 Base-Backbone interact. energy: -1.355 local terms energy: -402.244863 where: bonds (distance) C4'-P energy: -66.120 bonds (distance) P-C4' energy: -73.058 flat angles C4'-P-C4' energy: -83.329 flat angles P-C4'-P energy: -56.729 tors. eta vs tors. theta energy: -123.008 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1316.204178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.204178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.878483 (E_RNA) where: Base-Base interactions energy: -926.311 where: short stacking energy: -373.860 Base-Backbone interact. energy: -2.050 local terms energy: -388.517474 where: bonds (distance) C4'-P energy: -65.840 bonds (distance) P-C4' energy: -64.823 flat angles C4'-P-C4' energy: -84.523 flat angles P-C4'-P energy: -57.544 tors. eta vs tors. theta energy: -115.788 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1264.192993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.192993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.641512 (E_RNA) where: Base-Base interactions energy: -880.834 where: short stacking energy: -372.875 Base-Backbone interact. energy: -1.234 local terms energy: -382.574308 where: bonds (distance) C4'-P energy: -68.668 bonds (distance) P-C4' energy: -61.855 flat angles C4'-P-C4' energy: -81.790 flat angles P-C4'-P energy: -53.829 tors. eta vs tors. theta energy: -116.432 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1184.606077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.606077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.195799 (E_RNA) where: Base-Base interactions energy: -824.304 where: short stacking energy: -357.556 Base-Backbone interact. energy: -0.500 local terms energy: -360.391468 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -69.061 flat angles C4'-P-C4' energy: -74.814 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -109.666 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: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1209.864174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.864174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.704526 (E_RNA) where: Base-Base interactions energy: -857.540 where: short stacking energy: -381.968 Base-Backbone interact. energy: -0.857 local terms energy: -352.307742 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -77.425 flat angles P-C4'-P energy: -48.196 tors. eta vs tors. theta energy: -110.711 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1167.894761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.894761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.226416 (E_RNA) where: Base-Base interactions energy: -828.713 where: short stacking energy: -356.603 Base-Backbone interact. energy: -1.629 local terms energy: -339.884959 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -80.500 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -112.693 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: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1128.667578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.667578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.383640 (E_RNA) where: Base-Base interactions energy: -818.217 where: short stacking energy: -347.937 Base-Backbone interact. energy: 0.196 local terms energy: -311.362625 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -56.654 flat angles C4'-P-C4' energy: -73.509 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -105.493 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: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1048.128715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.128715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.413281 (E_RNA) where: Base-Base interactions energy: -733.055 where: short stacking energy: -300.118 Base-Backbone interact. energy: -1.276 local terms energy: -315.082773 where: bonds (distance) C4'-P energy: -66.918 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -64.829 flat angles P-C4'-P energy: -50.083 tors. eta vs tors. theta energy: -78.372 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1053.195943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.195943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.015332 (E_RNA) where: Base-Base interactions energy: -712.848 where: short stacking energy: -314.892 Base-Backbone interact. energy: -0.795 local terms energy: -341.372327 where: bonds (distance) C4'-P energy: -65.565 bonds (distance) P-C4' energy: -69.778 flat angles C4'-P-C4' energy: -67.788 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -99.791 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: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -973.856309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.856309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.556902 (E_RNA) where: Base-Base interactions energy: -692.341 where: short stacking energy: -272.267 Base-Backbone interact. energy: 1.579 local terms energy: -283.795548 where: bonds (distance) C4'-P energy: -63.387 bonds (distance) P-C4' energy: -59.376 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -69.588 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: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1333.392494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.392494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.999906 (E_RNA) where: Base-Base interactions energy: -932.367 where: short stacking energy: -359.797 Base-Backbone interact. energy: -1.508 local terms energy: -400.125150 where: bonds (distance) C4'-P energy: -71.928 bonds (distance) P-C4' energy: -76.191 flat angles C4'-P-C4' energy: -85.516 flat angles P-C4'-P energy: -52.883 tors. eta vs tors. theta energy: -113.607 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1305.665744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.665744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.977494 (E_RNA) where: Base-Base interactions energy: -914.530 where: short stacking energy: -371.965 Base-Backbone interact. energy: -2.296 local terms energy: -390.151431 where: bonds (distance) C4'-P energy: -78.569 bonds (distance) P-C4' energy: -78.215 flat angles C4'-P-C4' energy: -80.671 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -109.906 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1270.842292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.842292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.708755 (E_RNA) where: Base-Base interactions energy: -891.576 where: short stacking energy: -363.454 Base-Backbone interact. energy: -0.691 local terms energy: -379.442184 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -72.394 flat angles C4'-P-C4' energy: -86.316 flat angles P-C4'-P energy: -47.155 tors. eta vs tors. theta energy: -112.997 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1181.804611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.804611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.621223 (E_RNA) where: Base-Base interactions energy: -811.355 where: short stacking energy: -341.892 Base-Backbone interact. energy: -0.200 local terms energy: -371.065684 where: bonds (distance) C4'-P energy: -73.004 bonds (distance) P-C4' energy: -65.356 flat angles C4'-P-C4' energy: -72.967 flat angles P-C4'-P energy: -50.271 tors. eta vs tors. theta energy: -109.468 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: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1194.383915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.383915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.095495 (E_RNA) where: Base-Base interactions energy: -835.870 where: short stacking energy: -345.653 Base-Backbone interact. energy: 1.913 local terms energy: -361.138565 where: bonds (distance) C4'-P energy: -56.449 bonds (distance) P-C4' energy: -75.612 flat angles C4'-P-C4' energy: -76.613 flat angles P-C4'-P energy: -47.837 tors. eta vs tors. theta energy: -104.628 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1166.341087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.341087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.530091 (E_RNA) where: Base-Base interactions energy: -812.734 where: short stacking energy: -352.630 Base-Backbone interact. energy: -0.145 local terms energy: -354.651476 where: bonds (distance) C4'-P energy: -59.509 bonds (distance) P-C4' energy: -70.861 flat angles C4'-P-C4' energy: -70.105 flat angles P-C4'-P energy: -48.153 tors. eta vs tors. theta energy: -106.024 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1103.187243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.187243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.439302 (E_RNA) where: Base-Base interactions energy: -760.146 where: short stacking energy: -330.608 Base-Backbone interact. energy: -0.584 local terms energy: -344.709727 where: bonds (distance) C4'-P energy: -59.467 bonds (distance) P-C4' energy: -70.052 flat angles C4'-P-C4' energy: -72.125 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -100.674 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: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1036.644349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.644349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.946195 (E_RNA) where: Base-Base interactions energy: -708.162 where: short stacking energy: -290.757 Base-Backbone interact. energy: -0.333 local terms energy: -328.450791 where: bonds (distance) C4'-P energy: -65.161 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -71.538 flat angles P-C4'-P energy: -44.912 tors. eta vs tors. theta energy: -91.482 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: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1009.509883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.509883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.261342 (E_RNA) where: Base-Base interactions energy: -712.376 where: short stacking energy: -301.677 Base-Backbone interact. energy: -1.439 local terms energy: -296.445764 where: bonds (distance) C4'-P energy: -62.414 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -95.881 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: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -977.319282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.319282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.109628 (E_RNA) where: Base-Base interactions energy: -670.742 where: short stacking energy: -266.907 Base-Backbone interact. energy: -1.151 local terms energy: -307.216547 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -60.147 flat angles C4'-P-C4' energy: -68.443 flat angles P-C4'-P energy: -48.651 tors. eta vs tors. theta energy: -77.391 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: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1335.779530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.779530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.317698 (E_RNA) where: Base-Base interactions energy: -940.889 where: short stacking energy: -393.757 Base-Backbone interact. energy: -1.181 local terms energy: -394.247504 where: bonds (distance) C4'-P energy: -66.556 bonds (distance) P-C4' energy: -75.901 flat angles C4'-P-C4' energy: -82.611 flat angles P-C4'-P energy: -54.157 tors. eta vs tors. theta energy: -115.022 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: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1301.400642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.400642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.923371 (E_RNA) where: Base-Base interactions energy: -928.494 where: short stacking energy: -375.679 Base-Backbone interact. energy: 2.304 local terms energy: -376.733953 where: bonds (distance) C4'-P energy: -64.371 bonds (distance) P-C4' energy: -69.128 flat angles C4'-P-C4' energy: -77.858 flat angles P-C4'-P energy: -51.051 tors. eta vs tors. theta energy: -114.326 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: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1295.720933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.720933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.279769 (E_RNA) where: Base-Base interactions energy: -897.321 where: short stacking energy: -385.037 Base-Backbone interact. energy: -0.766 local terms energy: -398.193167 where: bonds (distance) C4'-P energy: -70.965 bonds (distance) P-C4' energy: -73.610 flat angles C4'-P-C4' energy: -81.729 flat angles P-C4'-P energy: -55.689 tors. eta vs tors. theta energy: -116.200 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1214.816319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.816319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.604977 (E_RNA) where: Base-Base interactions energy: -838.835 where: short stacking energy: -363.548 Base-Backbone interact. energy: -0.734 local terms energy: -376.035973 where: bonds (distance) C4'-P energy: -72.915 bonds (distance) P-C4' energy: -58.597 flat angles C4'-P-C4' energy: -79.828 flat angles P-C4'-P energy: -51.775 tors. eta vs tors. theta energy: -112.921 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1190.686865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.686865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.425272 (E_RNA) where: Base-Base interactions energy: -838.711 where: short stacking energy: -352.215 Base-Backbone interact. energy: 0.674 local terms energy: -353.388258 where: bonds (distance) C4'-P energy: -63.410 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -73.590 flat angles P-C4'-P energy: -53.615 tors. eta vs tors. theta energy: -111.425 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1180.643290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.643290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.760649 (E_RNA) where: Base-Base interactions energy: -818.972 where: short stacking energy: -344.033 Base-Backbone interact. energy: -2.824 local terms energy: -360.964874 where: bonds (distance) C4'-P energy: -68.049 bonds (distance) P-C4' energy: -72.064 flat angles C4'-P-C4' energy: -70.550 flat angles P-C4'-P energy: -46.525 tors. eta vs tors. theta energy: -103.777 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1143.429948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.429948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.710178 (E_RNA) where: Base-Base interactions energy: -796.089 where: short stacking energy: -342.589 Base-Backbone interact. energy: -0.170 local terms energy: -348.451096 where: bonds (distance) C4'-P energy: -59.838 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -68.089 flat angles P-C4'-P energy: -52.740 tors. eta vs tors. theta energy: -111.924 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1077.986928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.986928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.102381 (E_RNA) where: Base-Base interactions energy: -758.101 where: short stacking energy: -317.889 Base-Backbone interact. energy: 0.412 local terms energy: -322.412973 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -58.037 flat angles C4'-P-C4' energy: -71.338 flat angles P-C4'-P energy: -47.641 tors. eta vs tors. theta energy: -89.104 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: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -988.935077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.935077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.248984 (E_RNA) where: Base-Base interactions energy: -690.163 where: short stacking energy: -278.684 Base-Backbone interact. energy: 0.337 local terms energy: -300.422934 where: bonds (distance) C4'-P energy: -59.982 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -71.662 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -78.639 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: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -943.821451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.821451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.493853 (E_RNA) where: Base-Base interactions energy: -635.477 where: short stacking energy: -268.190 Base-Backbone interact. energy: 0.786 local terms energy: -310.802675 where: bonds (distance) C4'-P energy: -62.663 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -53.659 tors. eta vs tors. theta energy: -80.145 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: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1341.978535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.978535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.835288 (E_RNA) where: Base-Base interactions energy: -941.274 where: short stacking energy: -383.227 Base-Backbone interact. energy: -1.059 local terms energy: -400.502165 where: bonds (distance) C4'-P energy: -76.601 bonds (distance) P-C4' energy: -64.136 flat angles C4'-P-C4' energy: -86.650 flat angles P-C4'-P energy: -55.525 tors. eta vs tors. theta energy: -117.591 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: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1312.351401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.351401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.875671 (E_RNA) where: Base-Base interactions energy: -923.035 where: short stacking energy: -393.287 Base-Backbone interact. energy: -0.775 local terms energy: -390.065834 where: bonds (distance) C4'-P energy: -61.232 bonds (distance) P-C4' energy: -76.155 flat angles C4'-P-C4' energy: -85.569 flat angles P-C4'-P energy: -51.709 tors. eta vs tors. theta energy: -115.402 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: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1264.021674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.021674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.524790 (E_RNA) where: Base-Base interactions energy: -875.569 where: short stacking energy: -354.375 Base-Backbone interact. energy: -1.066 local terms energy: -387.889722 where: bonds (distance) C4'-P energy: -68.495 bonds (distance) P-C4' energy: -72.690 flat angles C4'-P-C4' energy: -77.979 flat angles P-C4'-P energy: -59.676 tors. eta vs tors. theta energy: -109.050 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: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1184.063170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.063170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.876823 (E_RNA) where: Base-Base interactions energy: -811.213 where: short stacking energy: -356.662 Base-Backbone interact. energy: -1.205 local terms energy: -372.459131 where: bonds (distance) C4'-P energy: -65.217 bonds (distance) P-C4' energy: -69.791 flat angles C4'-P-C4' energy: -71.873 flat angles P-C4'-P energy: -60.735 tors. eta vs tors. theta energy: -104.842 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: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1176.163408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.163408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.952460 (E_RNA) where: Base-Base interactions energy: -817.357 where: short stacking energy: -346.487 Base-Backbone interact. energy: -1.165 local terms energy: -358.430411 where: bonds (distance) C4'-P energy: -60.415 bonds (distance) P-C4' energy: -80.490 flat angles C4'-P-C4' energy: -66.017 flat angles P-C4'-P energy: -48.306 tors. eta vs tors. theta energy: -103.202 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1154.834392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.834392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.990064 (E_RNA) where: Base-Base interactions energy: -802.631 where: short stacking energy: -315.382 Base-Backbone interact. energy: 0.380 local terms energy: -353.739312 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -68.131 flat angles C4'-P-C4' energy: -80.057 flat angles P-C4'-P energy: -51.688 tors. eta vs tors. theta energy: -95.994 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: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1090.258513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.258513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.246089 (E_RNA) where: Base-Base interactions energy: -749.529 where: short stacking energy: -327.748 Base-Backbone interact. energy: -0.661 local terms energy: -341.055272 where: bonds (distance) C4'-P energy: -56.801 bonds (distance) P-C4' energy: -63.645 flat angles C4'-P-C4' energy: -75.624 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -103.480 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1021.606800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.606800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.827127 (E_RNA) where: Base-Base interactions energy: -705.789 where: short stacking energy: -287.440 Base-Backbone interact. energy: -0.983 local terms energy: -316.054791 where: bonds (distance) C4'-P energy: -62.377 bonds (distance) P-C4' energy: -63.407 flat angles C4'-P-C4' energy: -65.932 flat angles P-C4'-P energy: -43.838 tors. eta vs tors. theta energy: -80.501 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: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1012.616020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.616020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.549822 (E_RNA) where: Base-Base interactions energy: -700.498 where: short stacking energy: -287.968 Base-Backbone interact. energy: -0.408 local terms energy: -312.644540 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -75.352 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -88.043 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -964.495672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.495672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.481059 (E_RNA) where: Base-Base interactions energy: -648.679 where: short stacking energy: -270.925 Base-Backbone interact. energy: -0.792 local terms energy: -322.010169 where: bonds (distance) C4'-P energy: -67.661 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -59.971 flat angles P-C4'-P energy: -50.353 tors. eta vs tors. theta energy: -90.452 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1321.501240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.501240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.206518 (E_RNA) where: Base-Base interactions energy: -925.920 where: short stacking energy: -391.839 Base-Backbone interact. energy: -0.644 local terms energy: -395.642169 where: bonds (distance) C4'-P energy: -66.908 bonds (distance) P-C4' energy: -75.283 flat angles C4'-P-C4' energy: -81.755 flat angles P-C4'-P energy: -56.819 tors. eta vs tors. theta energy: -114.877 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1320.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.659839 (E_RNA) where: Base-Base interactions energy: -928.424 where: short stacking energy: -388.492 Base-Backbone interact. energy: -1.094 local terms energy: -392.141911 where: bonds (distance) C4'-P energy: -65.141 bonds (distance) P-C4' energy: -75.034 flat angles C4'-P-C4' energy: -80.957 flat angles P-C4'-P energy: -58.951 tors. eta vs tors. theta energy: -112.059 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1260.996384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.996384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.708620 (E_RNA) where: Base-Base interactions energy: -885.579 where: short stacking energy: -362.702 Base-Backbone interact. energy: 0.061 local terms energy: -376.190995 where: bonds (distance) C4'-P energy: -65.459 bonds (distance) P-C4' energy: -65.843 flat angles C4'-P-C4' energy: -82.761 flat angles P-C4'-P energy: -54.366 tors. eta vs tors. theta energy: -107.762 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1208.323891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.323891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.760067 (E_RNA) where: Base-Base interactions energy: -840.690 where: short stacking energy: -359.848 Base-Backbone interact. energy: -2.038 local terms energy: -367.032297 where: bonds (distance) C4'-P energy: -66.695 bonds (distance) P-C4' energy: -67.987 flat angles C4'-P-C4' energy: -79.412 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -109.288 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1152.001731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.001731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.261700 (E_RNA) where: Base-Base interactions energy: -787.904 where: short stacking energy: -338.884 Base-Backbone interact. energy: -1.239 local terms energy: -363.118349 where: bonds (distance) C4'-P energy: -59.900 bonds (distance) P-C4' energy: -66.137 flat angles C4'-P-C4' energy: -85.117 flat angles P-C4'-P energy: -47.891 tors. eta vs tors. theta energy: -104.073 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1134.071181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.071181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.150274 (E_RNA) where: Base-Base interactions energy: -793.360 where: short stacking energy: -345.383 Base-Backbone interact. energy: 0.621 local terms energy: -342.411521 where: bonds (distance) C4'-P energy: -53.994 bonds (distance) P-C4' energy: -66.617 flat angles C4'-P-C4' energy: -65.527 flat angles P-C4'-P energy: -53.747 tors. eta vs tors. theta energy: -102.527 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1079.090001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.090001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.982968 (E_RNA) where: Base-Base interactions energy: -746.648 where: short stacking energy: -334.795 Base-Backbone interact. energy: -1.598 local terms energy: -331.737096 where: bonds (distance) C4'-P energy: -61.555 bonds (distance) P-C4' energy: -69.117 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -97.947 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1020.918259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.918259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.310536 (E_RNA) where: Base-Base interactions energy: -706.312 where: short stacking energy: -305.084 Base-Backbone interact. energy: 0.011 local terms energy: -316.009648 where: bonds (distance) C4'-P energy: -58.963 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -70.808 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -86.190 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: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1027.598398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.598398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.587317 (E_RNA) where: Base-Base interactions energy: -735.838 where: short stacking energy: -306.087 Base-Backbone interact. energy: 1.034 local terms energy: -295.783544 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -62.165 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -95.929 Dist. restrs. and SS energy: 2.989 (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: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -991.646202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.646202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.980495 (E_RNA) where: Base-Base interactions energy: -694.967 where: short stacking energy: -280.193 Base-Backbone interact. energy: -1.181 local terms energy: -296.832104 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -64.587 flat angles P-C4'-P energy: -46.909 tors. eta vs tors. theta energy: -79.106 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1321.473984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.473984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.087293 (E_RNA) where: Base-Base interactions energy: -923.158 where: short stacking energy: -403.090 Base-Backbone interact. energy: -1.372 local terms energy: -397.557307 where: bonds (distance) C4'-P energy: -67.981 bonds (distance) P-C4' energy: -63.061 flat angles C4'-P-C4' energy: -85.548 flat angles P-C4'-P energy: -62.433 tors. eta vs tors. theta energy: -118.534 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1329.556874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.556874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.240818 (E_RNA) where: Base-Base interactions energy: -929.711 where: short stacking energy: -395.387 Base-Backbone interact. energy: -1.252 local terms energy: -399.277565 where: bonds (distance) C4'-P energy: -70.823 bonds (distance) P-C4' energy: -66.984 flat angles C4'-P-C4' energy: -81.550 flat angles P-C4'-P energy: -57.100 tors. eta vs tors. theta energy: -122.820 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: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1288.050016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.050016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.810941 (E_RNA) where: Base-Base interactions energy: -907.243 where: short stacking energy: -363.425 Base-Backbone interact. energy: -1.630 local terms energy: -379.938826 where: bonds (distance) C4'-P energy: -63.836 bonds (distance) P-C4' energy: -70.327 flat angles C4'-P-C4' energy: -83.956 flat angles P-C4'-P energy: -47.620 tors. eta vs tors. theta energy: -114.201 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: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1227.299566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.299566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.950436 (E_RNA) where: Base-Base interactions energy: -873.872 where: short stacking energy: -362.208 Base-Backbone interact. energy: -1.056 local terms energy: -353.022150 where: bonds (distance) C4'-P energy: -70.757 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -79.608 flat angles P-C4'-P energy: -47.779 tors. eta vs tors. theta energy: -98.915 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1143.514884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.514884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.003242 (E_RNA) where: Base-Base interactions energy: -779.814 where: short stacking energy: -324.414 Base-Backbone interact. energy: -0.960 local terms energy: -363.229724 where: bonds (distance) C4'-P energy: -68.778 bonds (distance) P-C4' energy: -61.754 flat angles C4'-P-C4' energy: -72.408 flat angles P-C4'-P energy: -59.323 tors. eta vs tors. theta energy: -100.965 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: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1160.612255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.612255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.052265 (E_RNA) where: Base-Base interactions energy: -804.326 where: short stacking energy: -329.994 Base-Backbone interact. energy: -1.978 local terms energy: -355.747816 where: bonds (distance) C4'-P energy: -65.466 bonds (distance) P-C4' energy: -65.494 flat angles C4'-P-C4' energy: -71.486 flat angles P-C4'-P energy: -52.455 tors. eta vs tors. theta energy: -100.847 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: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1065.627487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.627487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.218646 (E_RNA) where: Base-Base interactions energy: -738.305 where: short stacking energy: -313.010 Base-Backbone interact. energy: -1.650 local terms energy: -330.263533 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -74.561 flat angles P-C4'-P energy: -44.812 tors. eta vs tors. theta energy: -94.627 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1037.994916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.994916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.486918 (E_RNA) where: Base-Base interactions energy: -703.364 where: short stacking energy: -292.540 Base-Backbone interact. energy: -0.945 local terms energy: -334.177301 where: bonds (distance) C4'-P energy: -64.290 bonds (distance) P-C4' energy: -64.948 flat angles C4'-P-C4' energy: -66.483 flat angles P-C4'-P energy: -48.790 tors. eta vs tors. theta energy: -89.666 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: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1026.100073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.100073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.402001 (E_RNA) where: Base-Base interactions energy: -709.801 where: short stacking energy: -293.051 Base-Backbone interact. energy: 1.400 local terms energy: -319.000208 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -65.973 flat angles C4'-P-C4' energy: -62.388 flat angles P-C4'-P energy: -47.047 tors. eta vs tors. theta energy: -92.757 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -985.644009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.644009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.276584 (E_RNA) where: Base-Base interactions energy: -672.131 where: short stacking energy: -282.294 Base-Backbone interact. energy: -0.947 local terms energy: -314.198214 where: bonds (distance) C4'-P energy: -63.660 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -66.056 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -82.345 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: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1315.461049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.461049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.710789 (E_RNA) where: Base-Base interactions energy: -918.667 where: short stacking energy: -388.078 Base-Backbone interact. energy: -1.498 local terms energy: -396.546093 where: bonds (distance) C4'-P energy: -66.680 bonds (distance) P-C4' energy: -70.404 flat angles C4'-P-C4' energy: -89.301 flat angles P-C4'-P energy: -54.509 tors. eta vs tors. theta energy: -115.652 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1309.229044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.229044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.542641 (E_RNA) where: Base-Base interactions energy: -921.500 where: short stacking energy: -375.283 Base-Backbone interact. energy: 0.090 local terms energy: -388.132973 where: bonds (distance) C4'-P energy: -75.610 bonds (distance) P-C4' energy: -60.029 flat angles C4'-P-C4' energy: -80.567 flat angles P-C4'-P energy: -55.239 tors. eta vs tors. theta energy: -116.687 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1274.254941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.254941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.301524 (E_RNA) where: Base-Base interactions energy: -880.093 where: short stacking energy: -362.567 Base-Backbone interact. energy: -1.673 local terms energy: -393.535853 where: bonds (distance) C4'-P energy: -71.699 bonds (distance) P-C4' energy: -66.637 flat angles C4'-P-C4' energy: -83.216 flat angles P-C4'-P energy: -60.401 tors. eta vs tors. theta energy: -111.583 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: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1219.428409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.428409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.886759 (E_RNA) where: Base-Base interactions energy: -859.018 where: short stacking energy: -362.201 Base-Backbone interact. energy: -1.827 local terms energy: -359.041539 where: bonds (distance) C4'-P energy: -64.365 bonds (distance) P-C4' energy: -71.730 flat angles C4'-P-C4' energy: -79.338 flat angles P-C4'-P energy: -47.539 tors. eta vs tors. theta energy: -96.069 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1212.972901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.972901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.180494 (E_RNA) where: Base-Base interactions energy: -844.712 where: short stacking energy: -350.293 Base-Backbone interact. energy: -0.695 local terms energy: -368.772829 where: bonds (distance) C4'-P energy: -71.003 bonds (distance) P-C4' energy: -64.295 flat angles C4'-P-C4' energy: -77.837 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -106.994 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: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1129.919920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.919920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.031323 (E_RNA) where: Base-Base interactions energy: -796.819 where: short stacking energy: -340.737 Base-Backbone interact. energy: 0.631 local terms energy: -334.843960 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -71.564 flat angles C4'-P-C4' energy: -62.663 flat angles P-C4'-P energy: -45.608 tors. eta vs tors. theta energy: -97.017 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1107.850882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.850882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.392047 (E_RNA) where: Base-Base interactions energy: -777.654 where: short stacking energy: -305.050 Base-Backbone interact. energy: -0.175 local terms energy: -333.562944 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -68.246 flat angles C4'-P-C4' energy: -79.520 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -95.046 Dist. restrs. and SS energy: 3.541 (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: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1039.611098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.611098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.644896 (E_RNA) where: Base-Base interactions energy: -715.873 where: short stacking energy: -304.105 Base-Backbone interact. energy: 0.931 local terms energy: -328.703047 where: bonds (distance) C4'-P energy: -64.619 bonds (distance) P-C4' energy: -55.256 flat angles C4'-P-C4' energy: -66.294 flat angles P-C4'-P energy: -44.342 tors. eta vs tors. theta energy: -98.193 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1005.533831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.533831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.144679 (E_RNA) where: Base-Base interactions energy: -716.080 where: short stacking energy: -298.443 Base-Backbone interact. energy: -0.943 local terms energy: -290.121960 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -69.376 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -83.043 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: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -945.649511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.649511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.347958 (E_RNA) where: Base-Base interactions energy: -668.904 where: short stacking energy: -263.572 Base-Backbone interact. energy: -1.098 local terms energy: -276.346780 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -70.394 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -73.289 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: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1317.760722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.760722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.325994 (E_RNA) where: Base-Base interactions energy: -915.723 where: short stacking energy: -383.376 Base-Backbone interact. energy: 0.170 local terms energy: -402.772899 where: bonds (distance) C4'-P energy: -70.888 bonds (distance) P-C4' energy: -73.726 flat angles C4'-P-C4' energy: -81.703 flat angles P-C4'-P energy: -58.599 tors. eta vs tors. theta energy: -117.858 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1340.438274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.438274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.859634 (E_RNA) where: Base-Base interactions energy: -927.634 where: short stacking energy: -365.839 Base-Backbone interact. energy: -0.800 local terms energy: -412.425479 where: bonds (distance) C4'-P energy: -72.252 bonds (distance) P-C4' energy: -79.473 flat angles C4'-P-C4' energy: -83.347 flat angles P-C4'-P energy: -56.922 tors. eta vs tors. theta energy: -120.433 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: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1245.638447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.638447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.899991 (E_RNA) where: Base-Base interactions energy: -873.580 where: short stacking energy: -352.645 Base-Backbone interact. energy: 1.279 local terms energy: -374.599208 where: bonds (distance) C4'-P energy: -72.855 bonds (distance) P-C4' energy: -64.515 flat angles C4'-P-C4' energy: -73.225 flat angles P-C4'-P energy: -57.281 tors. eta vs tors. theta energy: -106.723 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1211.796509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.796509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.594354 (E_RNA) where: Base-Base interactions energy: -842.171 where: short stacking energy: -355.757 Base-Backbone interact. energy: -1.572 local terms energy: -368.851220 where: bonds (distance) C4'-P energy: -52.857 bonds (distance) P-C4' energy: -72.168 flat angles C4'-P-C4' energy: -78.451 flat angles P-C4'-P energy: -59.117 tors. eta vs tors. theta energy: -106.259 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: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1208.168066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.168066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.879248 (E_RNA) where: Base-Base interactions energy: -840.831 where: short stacking energy: -362.267 Base-Backbone interact. energy: -0.520 local terms energy: -367.527734 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -72.396 flat angles C4'-P-C4' energy: -74.690 flat angles P-C4'-P energy: -58.228 tors. eta vs tors. theta energy: -108.818 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1157.776011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.776011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.685153 (E_RNA) where: Base-Base interactions energy: -808.258 where: short stacking energy: -336.572 Base-Backbone interact. energy: -0.567 local terms energy: -349.860202 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -66.379 flat angles C4'-P-C4' energy: -73.509 flat angles P-C4'-P energy: -49.032 tors. eta vs tors. theta energy: -106.114 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: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1088.930924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.930924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.035030 (E_RNA) where: Base-Base interactions energy: -770.641 where: short stacking energy: -317.987 Base-Backbone interact. energy: -2.015 local terms energy: -317.379083 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -63.696 flat angles C4'-P-C4' energy: -73.897 flat angles P-C4'-P energy: -44.821 tors. eta vs tors. theta energy: -91.142 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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1050.241274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.241274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.023288 (E_RNA) where: Base-Base interactions energy: -735.919 where: short stacking energy: -292.489 Base-Backbone interact. energy: -1.358 local terms energy: -315.746196 where: bonds (distance) C4'-P energy: -66.898 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -66.284 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -93.478 Dist. restrs. and SS energy: 2.782 (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: 35 Temperature: 1.300000 Total energy: -1002.740238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.740238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.785878 (E_RNA) where: Base-Base interactions energy: -686.133 where: short stacking energy: -284.586 Base-Backbone interact. energy: -0.264 local terms energy: -319.388699 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -61.569 flat angles C4'-P-C4' energy: -71.415 flat angles P-C4'-P energy: -50.036 tors. eta vs tors. theta energy: -84.332 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -951.876923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.876923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.322958 (E_RNA) where: Base-Base interactions energy: -676.709 where: short stacking energy: -272.369 Base-Backbone interact. energy: -0.878 local terms energy: -275.735562 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -83.178 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1348.504518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.504518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.771641 (E_RNA) where: Base-Base interactions energy: -947.233 where: short stacking energy: -402.503 Base-Backbone interact. energy: -1.005 local terms energy: -400.533294 where: bonds (distance) C4'-P energy: -70.613 bonds (distance) P-C4' energy: -71.111 flat angles C4'-P-C4' energy: -86.248 flat angles P-C4'-P energy: -56.436 tors. eta vs tors. theta energy: -116.126 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: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1306.795921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.795921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.598867 (E_RNA) where: Base-Base interactions energy: -911.590 where: short stacking energy: -382.203 Base-Backbone interact. energy: -0.891 local terms energy: -395.118087 where: bonds (distance) C4'-P energy: -69.544 bonds (distance) P-C4' energy: -70.698 flat angles C4'-P-C4' energy: -89.412 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -120.192 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1253.999493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.999493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.319538 (E_RNA) where: Base-Base interactions energy: -886.363 where: short stacking energy: -371.580 Base-Backbone interact. energy: -0.406 local terms energy: -367.550803 where: bonds (distance) C4'-P energy: -72.249 bonds (distance) P-C4' energy: -65.742 flat angles C4'-P-C4' energy: -66.560 flat angles P-C4'-P energy: -53.448 tors. eta vs tors. theta energy: -109.552 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1214.349194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.349194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.429391 (E_RNA) where: Base-Base interactions energy: -838.881 where: short stacking energy: -348.029 Base-Backbone interact. energy: -1.028 local terms energy: -375.520091 where: bonds (distance) C4'-P energy: -62.195 bonds (distance) P-C4' energy: -70.961 flat angles C4'-P-C4' energy: -86.353 flat angles P-C4'-P energy: -49.381 tors. eta vs tors. theta energy: -106.631 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1167.157002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.157002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.391780 (E_RNA) where: Base-Base interactions energy: -817.445 where: short stacking energy: -337.267 Base-Backbone interact. energy: -1.274 local terms energy: -348.673001 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -69.991 flat angles C4'-P-C4' energy: -68.038 flat angles P-C4'-P energy: -49.774 tors. eta vs tors. theta energy: -103.230 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1155.253250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.253250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.897663 (E_RNA) where: Base-Base interactions energy: -813.766 where: short stacking energy: -354.496 Base-Backbone interact. energy: -0.303 local terms energy: -341.828601 where: bonds (distance) C4'-P energy: -67.462 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -75.925 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -107.389 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1098.781008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.781008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.566264 (E_RNA) where: Base-Base interactions energy: -775.507 where: short stacking energy: -326.649 Base-Backbone interact. energy: 1.215 local terms energy: -326.274230 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -62.550 flat angles C4'-P-C4' energy: -71.859 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -95.749 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1050.016952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.016952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.833116 (E_RNA) where: Base-Base interactions energy: -714.305 where: short stacking energy: -297.452 Base-Backbone interact. energy: -0.552 local terms energy: -335.976274 where: bonds (distance) C4'-P energy: -72.322 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -70.238 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -90.134 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: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1023.229500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.229500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.125466 (E_RNA) where: Base-Base interactions energy: -694.803 where: short stacking energy: -292.020 Base-Backbone interact. energy: 0.539 local terms energy: -329.861854 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -71.776 flat angles C4'-P-C4' energy: -72.248 flat angles P-C4'-P energy: -44.192 tors. eta vs tors. theta energy: -91.697 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -971.175967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.175967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.511656 (E_RNA) where: Base-Base interactions energy: -647.662 where: short stacking energy: -272.360 Base-Backbone interact. energy: 3.202 local terms energy: -328.052405 where: bonds (distance) C4'-P energy: -70.341 bonds (distance) P-C4' energy: -63.059 flat angles C4'-P-C4' energy: -63.981 flat angles P-C4'-P energy: -53.214 tors. eta vs tors. theta energy: -77.457 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: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1342.870788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.870788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.365510 (E_RNA) where: Base-Base interactions energy: -943.221 where: short stacking energy: -393.911 Base-Backbone interact. energy: -1.430 local terms energy: -398.714545 where: bonds (distance) C4'-P energy: -66.207 bonds (distance) P-C4' energy: -71.639 flat angles C4'-P-C4' energy: -87.623 flat angles P-C4'-P energy: -54.664 tors. eta vs tors. theta energy: -118.582 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: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1275.974193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.974193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.788169 (E_RNA) where: Base-Base interactions energy: -917.251 where: short stacking energy: -375.885 Base-Backbone interact. energy: -1.926 local terms energy: -357.610914 where: bonds (distance) C4'-P energy: -58.704 bonds (distance) P-C4' energy: -66.423 flat angles C4'-P-C4' energy: -78.136 flat angles P-C4'-P energy: -48.153 tors. eta vs tors. theta energy: -106.195 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: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1247.323992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.323992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.699006 (E_RNA) where: Base-Base interactions energy: -874.939 where: short stacking energy: -376.537 Base-Backbone interact. energy: -0.377 local terms energy: -372.382406 where: bonds (distance) C4'-P energy: -70.293 bonds (distance) P-C4' energy: -67.765 flat angles C4'-P-C4' energy: -74.206 flat angles P-C4'-P energy: -47.057 tors. eta vs tors. theta energy: -113.061 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1225.708914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.708914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.069639 (E_RNA) where: Base-Base interactions energy: -852.096 where: short stacking energy: -376.281 Base-Backbone interact. energy: -0.364 local terms energy: -373.609322 where: bonds (distance) C4'-P energy: -56.885 bonds (distance) P-C4' energy: -72.768 flat angles C4'-P-C4' energy: -74.195 flat angles P-C4'-P energy: -55.064 tors. eta vs tors. theta energy: -114.697 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1166.801207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.801207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.183336 (E_RNA) where: Base-Base interactions energy: -816.850 where: short stacking energy: -336.588 Base-Backbone interact. energy: -0.550 local terms energy: -350.782944 where: bonds (distance) C4'-P energy: -63.618 bonds (distance) P-C4' energy: -67.502 flat angles C4'-P-C4' energy: -75.643 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -100.521 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: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1155.489089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.489089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.212724 (E_RNA) where: Base-Base interactions energy: -815.001 where: short stacking energy: -346.741 Base-Backbone interact. energy: -0.186 local terms energy: -341.025536 where: bonds (distance) C4'-P energy: -64.824 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -68.350 flat angles P-C4'-P energy: -50.504 tors. eta vs tors. theta energy: -102.487 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1065.640554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.640554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.150228 (E_RNA) where: Base-Base interactions energy: -736.464 where: short stacking energy: -301.499 Base-Backbone interact. energy: 0.817 local terms energy: -331.503643 where: bonds (distance) C4'-P energy: -61.448 bonds (distance) P-C4' energy: -74.377 flat angles C4'-P-C4' energy: -69.049 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -85.083 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: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1031.540239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.540239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.340160 (E_RNA) where: Base-Base interactions energy: -722.106 where: short stacking energy: -297.432 Base-Backbone interact. energy: 0.368 local terms energy: -311.602538 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -70.607 flat angles P-C4'-P energy: -47.536 tors. eta vs tors. theta energy: -78.615 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1046.022348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.022348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.139448 (E_RNA) where: Base-Base interactions energy: -743.400 where: short stacking energy: -318.353 Base-Backbone interact. energy: -0.926 local terms energy: -302.813683 where: bonds (distance) C4'-P energy: -60.157 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -57.606 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -98.914 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -969.276996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.276996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.490000 (E_RNA) where: Base-Base interactions energy: -686.942 where: short stacking energy: -289.183 Base-Backbone interact. energy: -1.159 local terms energy: -282.389307 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -63.688 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -89.343 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: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1343.593707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.593707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.144502 (E_RNA) where: Base-Base interactions energy: -927.892 where: short stacking energy: -376.218 Base-Backbone interact. energy: -0.584 local terms energy: -415.668225 where: bonds (distance) C4'-P energy: -77.883 bonds (distance) P-C4' energy: -78.223 flat angles C4'-P-C4' energy: -82.016 flat angles P-C4'-P energy: -58.947 tors. eta vs tors. theta energy: -118.600 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1291.429354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.429354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.814756 (E_RNA) where: Base-Base interactions energy: -898.340 where: short stacking energy: -377.807 Base-Backbone interact. energy: 0.222 local terms energy: -396.696445 where: bonds (distance) C4'-P energy: -65.744 bonds (distance) P-C4' energy: -75.142 flat angles C4'-P-C4' energy: -84.521 flat angles P-C4'-P energy: -56.377 tors. eta vs tors. theta energy: -114.912 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1268.383330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.383330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.462217 (E_RNA) where: Base-Base interactions energy: -877.696 where: short stacking energy: -358.471 Base-Backbone interact. energy: -1.224 local terms energy: -390.541975 where: bonds (distance) C4'-P energy: -67.746 bonds (distance) P-C4' energy: -69.739 flat angles C4'-P-C4' energy: -81.877 flat angles P-C4'-P energy: -61.450 tors. eta vs tors. theta energy: -109.730 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1224.252598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.252598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.328544 (E_RNA) where: Base-Base interactions energy: -846.314 where: short stacking energy: -351.339 Base-Backbone interact. energy: -0.530 local terms energy: -378.484307 where: bonds (distance) C4'-P energy: -68.403 bonds (distance) P-C4' energy: -70.962 flat angles C4'-P-C4' energy: -81.622 flat angles P-C4'-P energy: -48.463 tors. eta vs tors. theta energy: -109.035 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1189.047658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.047658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.698499 (E_RNA) where: Base-Base interactions energy: -836.524 where: short stacking energy: -346.301 Base-Backbone interact. energy: 0.361 local terms energy: -354.535393 where: bonds (distance) C4'-P energy: -67.147 bonds (distance) P-C4' energy: -62.510 flat angles C4'-P-C4' energy: -73.559 flat angles P-C4'-P energy: -48.809 tors. eta vs tors. theta energy: -102.510 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: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1143.357456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.357456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.829182 (E_RNA) where: Base-Base interactions energy: -799.494 where: short stacking energy: -322.108 Base-Backbone interact. energy: -0.849 local terms energy: -344.486558 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -76.567 flat angles P-C4'-P energy: -53.082 tors. eta vs tors. theta energy: -102.165 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: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1050.436551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.436551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.759110 (E_RNA) where: Base-Base interactions energy: -734.815 where: short stacking energy: -312.055 Base-Backbone interact. energy: 2.079 local terms energy: -319.023159 where: bonds (distance) C4'-P energy: -60.241 bonds (distance) P-C4' energy: -58.792 flat angles C4'-P-C4' energy: -67.970 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -93.731 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: 38 Temperature: 1.250000 Total energy: -1045.458270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.458270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.807362 (E_RNA) where: Base-Base interactions energy: -727.156 where: short stacking energy: -302.003 Base-Backbone interact. energy: 0.224 local terms energy: -319.874730 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -79.343 flat angles P-C4'-P energy: -51.446 tors. eta vs tors. theta energy: -78.524 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: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1028.945534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.945534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.489372 (E_RNA) where: Base-Base interactions energy: -728.396 where: short stacking energy: -295.632 Base-Backbone interact. energy: -1.056 local terms energy: -302.037493 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -65.423 flat angles P-C4'-P energy: -42.266 tors. eta vs tors. theta energy: -91.761 Dist. restrs. and SS energy: 2.544 (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: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -964.058875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.058875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.283327 (E_RNA) where: Base-Base interactions energy: -676.065 where: short stacking energy: -279.614 Base-Backbone interact. energy: -1.992 local terms energy: -287.225660 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -61.933 flat angles P-C4'-P energy: -43.439 tors. eta vs tors. theta energy: -81.731 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: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1340.610949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.610949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.223537 (E_RNA) where: Base-Base interactions energy: -940.303 where: short stacking energy: -382.514 Base-Backbone interact. energy: -2.188 local terms energy: -398.733007 where: bonds (distance) C4'-P energy: -70.759 bonds (distance) P-C4' energy: -74.319 flat angles C4'-P-C4' energy: -84.583 flat angles P-C4'-P energy: -52.974 tors. eta vs tors. theta energy: -116.098 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1305.656585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.656585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.669489 (E_RNA) where: Base-Base interactions energy: -914.070 where: short stacking energy: -390.385 Base-Backbone interact. energy: -0.317 local terms energy: -392.282371 where: bonds (distance) C4'-P energy: -66.986 bonds (distance) P-C4' energy: -75.067 flat angles C4'-P-C4' energy: -72.899 flat angles P-C4'-P energy: -57.917 tors. eta vs tors. theta energy: -119.414 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: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1254.454294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.454294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.044455 (E_RNA) where: Base-Base interactions energy: -882.644 where: short stacking energy: -371.847 Base-Backbone interact. energy: 2.166 local terms energy: -374.565731 where: bonds (distance) C4'-P energy: -69.033 bonds (distance) P-C4' energy: -65.554 flat angles C4'-P-C4' energy: -73.270 flat angles P-C4'-P energy: -55.045 tors. eta vs tors. theta energy: -111.663 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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1223.145363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.145363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.729826 (E_RNA) where: Base-Base interactions energy: -847.726 where: short stacking energy: -376.501 Base-Backbone interact. energy: -1.997 local terms energy: -374.006460 where: bonds (distance) C4'-P energy: -70.113 bonds (distance) P-C4' energy: -68.827 flat angles C4'-P-C4' energy: -78.370 flat angles P-C4'-P energy: -50.189 tors. eta vs tors. theta energy: -106.507 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: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1207.320376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.320376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.756249 (E_RNA) where: Base-Base interactions energy: -853.032 where: short stacking energy: -367.252 Base-Backbone interact. energy: -0.040 local terms energy: -355.684030 where: bonds (distance) C4'-P energy: -59.894 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -79.657 flat angles P-C4'-P energy: -50.092 tors. eta vs tors. theta energy: -114.867 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: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1059.994984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.994984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.876238 (E_RNA) where: Base-Base interactions energy: -725.364 where: short stacking energy: -318.254 Base-Backbone interact. energy: -1.838 local terms energy: -333.673911 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -69.329 flat angles C4'-P-C4' energy: -72.870 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -93.577 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: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1095.963602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.963602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.455198 (E_RNA) where: Base-Base interactions energy: -764.030 where: short stacking energy: -323.978 Base-Backbone interact. energy: -0.896 local terms energy: -332.529177 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -66.624 flat angles C4'-P-C4' energy: -74.665 flat angles P-C4'-P energy: -45.887 tors. eta vs tors. theta energy: -93.316 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1074.374924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.374924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.253426 (E_RNA) where: Base-Base interactions energy: -751.834 where: short stacking energy: -324.202 Base-Backbone interact. energy: -2.442 local terms energy: -320.976828 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -62.186 flat angles C4'-P-C4' energy: -65.181 flat angles P-C4'-P energy: -41.546 tors. eta vs tors. theta energy: -102.367 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1008.728612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.728612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.927476 (E_RNA) where: Base-Base interactions energy: -691.050 where: short stacking energy: -297.683 Base-Backbone interact. energy: -0.330 local terms energy: -318.547660 where: bonds (distance) C4'-P energy: -52.345 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -66.621 flat angles P-C4'-P energy: -44.557 tors. eta vs tors. theta energy: -97.105 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -947.367011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.367011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.835400 (E_RNA) where: Base-Base interactions energy: -663.867 where: short stacking energy: -269.787 Base-Backbone interact. energy: -0.323 local terms energy: -285.644645 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -56.035 flat angles C4'-P-C4' energy: -66.791 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -80.598 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1344.610552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.610552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.589008 (E_RNA) where: Base-Base interactions energy: -943.906 where: short stacking energy: -395.720 Base-Backbone interact. energy: 0.482 local terms energy: -402.165313 where: bonds (distance) C4'-P energy: -74.718 bonds (distance) P-C4' energy: -70.439 flat angles C4'-P-C4' energy: -84.066 flat angles P-C4'-P energy: -56.686 tors. eta vs tors. theta energy: -116.256 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1311.349750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.349750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.481190 (E_RNA) where: Base-Base interactions energy: -930.976 where: short stacking energy: -403.305 Base-Backbone interact. energy: -1.481 local terms energy: -380.024522 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -60.940 flat angles C4'-P-C4' energy: -85.009 flat angles P-C4'-P energy: -57.454 tors. eta vs tors. theta energy: -117.746 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1210.070583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.070583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.118309 (E_RNA) where: Base-Base interactions energy: -858.351 where: short stacking energy: -361.588 Base-Backbone interact. energy: -1.434 local terms energy: -351.333795 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -59.702 flat angles C4'-P-C4' energy: -76.303 flat angles P-C4'-P energy: -53.173 tors. eta vs tors. theta energy: -101.118 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: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1219.379584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.379584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.004284 (E_RNA) where: Base-Base interactions energy: -878.533 where: short stacking energy: -357.872 Base-Backbone interact. energy: -1.247 local terms energy: -340.225058 where: bonds (distance) C4'-P energy: -68.031 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -74.058 flat angles P-C4'-P energy: -46.008 tors. eta vs tors. theta energy: -100.795 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1194.794429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.794429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.400713 (E_RNA) where: Base-Base interactions energy: -825.563 where: short stacking energy: -350.763 Base-Backbone interact. energy: -0.528 local terms energy: -370.309402 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -69.419 flat angles C4'-P-C4' energy: -79.974 flat angles P-C4'-P energy: -56.017 tors. eta vs tors. theta energy: -109.855 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: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1123.074394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.074394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.112832 (E_RNA) where: Base-Base interactions energy: -769.288 where: short stacking energy: -326.198 Base-Backbone interact. energy: 0.196 local terms energy: -355.021381 where: bonds (distance) C4'-P energy: -68.294 bonds (distance) P-C4' energy: -66.862 flat angles C4'-P-C4' energy: -76.058 flat angles P-C4'-P energy: -45.285 tors. eta vs tors. theta energy: -98.523 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1055.659216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.659216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.881064 (E_RNA) where: Base-Base interactions energy: -729.106 where: short stacking energy: -313.641 Base-Backbone interact. energy: -0.842 local terms energy: -326.932704 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -67.274 flat angles C4'-P-C4' energy: -69.087 flat angles P-C4'-P energy: -45.692 tors. eta vs tors. theta energy: -89.070 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: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1047.817738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.817738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.189752 (E_RNA) where: Base-Base interactions energy: -724.412 where: short stacking energy: -321.500 Base-Backbone interact. energy: -1.200 local terms energy: -323.578318 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -57.600 flat angles C4'-P-C4' energy: -75.670 flat angles P-C4'-P energy: -46.084 tors. eta vs tors. theta energy: -93.711 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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -988.090270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.090270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.404517 (E_RNA) where: Base-Base interactions energy: -685.043 where: short stacking energy: -294.224 Base-Backbone interact. energy: 0.747 local terms energy: -305.108609 where: bonds (distance) C4'-P energy: -56.354 bonds (distance) P-C4' energy: -69.322 flat angles C4'-P-C4' energy: -65.144 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -76.038 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: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -974.027555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.027555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.146835 (E_RNA) where: Base-Base interactions energy: -677.275 where: short stacking energy: -273.477 Base-Backbone interact. energy: 1.947 local terms energy: -299.818399 where: bonds (distance) C4'-P energy: -64.824 bonds (distance) P-C4' energy: -64.600 flat angles C4'-P-C4' energy: -64.283 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -72.812 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: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1340.085972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.085972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.500107 (E_RNA) where: Base-Base interactions energy: -945.816 where: short stacking energy: -390.461 Base-Backbone interact. energy: -1.704 local terms energy: -392.980297 where: bonds (distance) C4'-P energy: -67.064 bonds (distance) P-C4' energy: -72.822 flat angles C4'-P-C4' energy: -82.010 flat angles P-C4'-P energy: -51.564 tors. eta vs tors. theta energy: -119.521 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1305.368432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.368432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.932697 (E_RNA) where: Base-Base interactions energy: -916.825 where: short stacking energy: -403.313 Base-Backbone interact. energy: -1.315 local terms energy: -387.793486 where: bonds (distance) C4'-P energy: -69.006 bonds (distance) P-C4' energy: -63.263 flat angles C4'-P-C4' energy: -79.545 flat angles P-C4'-P energy: -55.022 tors. eta vs tors. theta energy: -120.958 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: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1225.539609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.539609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.303256 (E_RNA) where: Base-Base interactions energy: -860.551 where: short stacking energy: -377.331 Base-Backbone interact. energy: -0.175 local terms energy: -365.577489 where: bonds (distance) C4'-P energy: -63.325 bonds (distance) P-C4' energy: -63.912 flat angles C4'-P-C4' energy: -75.185 flat angles P-C4'-P energy: -55.399 tors. eta vs tors. theta energy: -107.757 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: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1221.390292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.390292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.646631 (E_RNA) where: Base-Base interactions energy: -850.249 where: short stacking energy: -361.223 Base-Backbone interact. energy: -1.250 local terms energy: -370.147754 where: bonds (distance) C4'-P energy: -59.457 bonds (distance) P-C4' energy: -68.365 flat angles C4'-P-C4' energy: -79.401 flat angles P-C4'-P energy: -53.064 tors. eta vs tors. theta energy: -109.862 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1224.283329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.283329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.577671 (E_RNA) where: Base-Base interactions energy: -851.838 where: short stacking energy: -354.455 Base-Backbone interact. energy: -0.098 local terms energy: -373.641253 where: bonds (distance) C4'-P energy: -65.386 bonds (distance) P-C4' energy: -73.707 flat angles C4'-P-C4' energy: -82.650 flat angles P-C4'-P energy: -46.271 tors. eta vs tors. theta energy: -105.627 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1144.000880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.000880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.981291 (E_RNA) where: Base-Base interactions energy: -809.214 where: short stacking energy: -333.736 Base-Backbone interact. energy: 3.686 local terms energy: -339.453932 where: bonds (distance) C4'-P energy: -69.420 bonds (distance) P-C4' energy: -58.182 flat angles C4'-P-C4' energy: -69.477 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -101.556 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1032.834850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.834850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.179793 (E_RNA) where: Base-Base interactions energy: -721.283 where: short stacking energy: -309.586 Base-Backbone interact. energy: -0.627 local terms energy: -311.269479 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -58.130 flat angles C4'-P-C4' energy: -73.785 flat angles P-C4'-P energy: -49.247 tors. eta vs tors. theta energy: -81.126 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1024.239494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.239494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.692174 (E_RNA) where: Base-Base interactions energy: -706.673 where: short stacking energy: -281.078 Base-Backbone interact. energy: 1.523 local terms energy: -319.541202 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -64.306 flat angles C4'-P-C4' energy: -68.168 flat angles P-C4'-P energy: -51.434 tors. eta vs tors. theta energy: -76.366 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -988.310510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.310510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.047209 (E_RNA) where: Base-Base interactions energy: -684.741 where: short stacking energy: -295.523 Base-Backbone interact. energy: 0.436 local terms energy: -306.741591 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -68.540 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -50.227 tors. eta vs tors. theta energy: -85.700 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -964.862260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.862260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.908999 (E_RNA) where: Base-Base interactions energy: -653.484 where: short stacking energy: -274.231 Base-Backbone interact. energy: -1.427 local terms energy: -310.997497 where: bonds (distance) C4'-P energy: -61.562 bonds (distance) P-C4' energy: -62.144 flat angles C4'-P-C4' energy: -65.870 flat angles P-C4'-P energy: -48.592 tors. eta vs tors. theta energy: -72.830 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: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1316.532860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.532860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.928732 (E_RNA) where: Base-Base interactions energy: -913.745 where: short stacking energy: -394.429 Base-Backbone interact. energy: -1.144 local terms energy: -402.039479 where: bonds (distance) C4'-P energy: -73.345 bonds (distance) P-C4' energy: -75.975 flat angles C4'-P-C4' energy: -81.547 flat angles P-C4'-P energy: -53.651 tors. eta vs tors. theta energy: -117.521 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: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1325.412362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.412362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.076906 (E_RNA) where: Base-Base interactions energy: -929.539 where: short stacking energy: -394.422 Base-Backbone interact. energy: -0.635 local terms energy: -396.902889 where: bonds (distance) C4'-P energy: -74.403 bonds (distance) P-C4' energy: -72.185 flat angles C4'-P-C4' energy: -79.003 flat angles P-C4'-P energy: -50.151 tors. eta vs tors. theta energy: -121.160 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: 42 Temperature: 1.000000 Total energy: -1241.130077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.130077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.928448 (E_RNA) where: Base-Base interactions energy: -871.761 where: short stacking energy: -375.811 Base-Backbone interact. energy: 0.604 local terms energy: -371.771474 where: bonds (distance) C4'-P energy: -61.852 bonds (distance) P-C4' energy: -66.088 flat angles C4'-P-C4' energy: -76.443 flat angles P-C4'-P energy: -50.360 tors. eta vs tors. theta energy: -117.029 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1213.370431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.370431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.226789 (E_RNA) where: Base-Base interactions energy: -841.878 where: short stacking energy: -344.691 Base-Backbone interact. energy: -1.161 local terms energy: -371.187397 where: bonds (distance) C4'-P energy: -69.492 bonds (distance) P-C4' energy: -63.930 flat angles C4'-P-C4' energy: -79.231 flat angles P-C4'-P energy: -56.012 tors. eta vs tors. theta energy: -102.523 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1153.090740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.090740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.308020 (E_RNA) where: Base-Base interactions energy: -816.517 where: short stacking energy: -318.269 Base-Backbone interact. energy: -0.909 local terms energy: -336.881424 where: bonds (distance) C4'-P energy: -59.768 bonds (distance) P-C4' energy: -62.896 flat angles C4'-P-C4' energy: -72.532 flat angles P-C4'-P energy: -50.938 tors. eta vs tors. theta energy: -90.747 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: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1223.377011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.377011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.225082 (E_RNA) where: Base-Base interactions energy: -860.814 where: short stacking energy: -351.125 Base-Backbone interact. energy: -2.898 local terms energy: -360.513641 where: bonds (distance) C4'-P energy: -61.045 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -80.691 flat angles P-C4'-P energy: -60.403 tors. eta vs tors. theta energy: -106.134 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: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1081.995185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.995185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.468245 (E_RNA) where: Base-Base interactions energy: -770.217 where: short stacking energy: -310.037 Base-Backbone interact. energy: 0.858 local terms energy: -313.109393 where: bonds (distance) C4'-P energy: -58.212 bonds (distance) P-C4' energy: -59.978 flat angles C4'-P-C4' energy: -61.591 flat angles P-C4'-P energy: -43.443 tors. eta vs tors. theta energy: -89.884 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: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -983.676453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.676453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.743508 (E_RNA) where: Base-Base interactions energy: -688.872 where: short stacking energy: -312.291 Base-Backbone interact. energy: -1.648 local terms energy: -294.222993 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -77.924 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -87.410 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: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -973.597314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.597314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.133813 (E_RNA) where: Base-Base interactions energy: -698.172 where: short stacking energy: -292.272 Base-Backbone interact. energy: -1.711 local terms energy: -275.250447 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -57.279 flat angles P-C4'-P energy: -43.267 tors. eta vs tors. theta energy: -76.486 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: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -952.946716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.946716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.652409 (E_RNA) where: Base-Base interactions energy: -662.950 where: short stacking energy: -277.990 Base-Backbone interact. energy: -1.320 local terms energy: -290.382487 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -68.074 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -68.827 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1321.302286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.302286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.262844 (E_RNA) where: Base-Base interactions energy: -918.194 where: short stacking energy: -413.669 Base-Backbone interact. energy: -1.914 local terms energy: -402.154850 where: bonds (distance) C4'-P energy: -64.657 bonds (distance) P-C4' energy: -73.692 flat angles C4'-P-C4' energy: -82.434 flat angles P-C4'-P energy: -54.774 tors. eta vs tors. theta energy: -126.598 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1308.266529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.266529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.524877 (E_RNA) where: Base-Base interactions energy: -917.034 where: short stacking energy: -371.490 Base-Backbone interact. energy: 0.133 local terms energy: -392.624489 where: bonds (distance) C4'-P energy: -70.699 bonds (distance) P-C4' energy: -67.116 flat angles C4'-P-C4' energy: -78.996 flat angles P-C4'-P energy: -62.501 tors. eta vs tors. theta energy: -113.314 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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1255.124485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.124485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.751610 (E_RNA) where: Base-Base interactions energy: -860.967 where: short stacking energy: -359.400 Base-Backbone interact. energy: -2.289 local terms energy: -392.495222 where: bonds (distance) C4'-P energy: -68.003 bonds (distance) P-C4' energy: -75.884 flat angles C4'-P-C4' energy: -78.206 flat angles P-C4'-P energy: -59.803 tors. eta vs tors. theta energy: -110.599 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: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1222.925721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.925721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.025665 (E_RNA) where: Base-Base interactions energy: -843.642 where: short stacking energy: -378.254 Base-Backbone interact. energy: -0.315 local terms energy: -380.068562 where: bonds (distance) C4'-P energy: -70.259 bonds (distance) P-C4' energy: -68.594 flat angles C4'-P-C4' energy: -71.927 flat angles P-C4'-P energy: -49.340 tors. eta vs tors. theta energy: -119.948 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: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1145.472626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.472626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.936823 (E_RNA) where: Base-Base interactions energy: -812.718 where: short stacking energy: -351.177 Base-Backbone interact. energy: -0.264 local terms energy: -333.954768 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -66.113 flat angles C4'-P-C4' energy: -77.054 flat angles P-C4'-P energy: -43.681 tors. eta vs tors. theta energy: -101.404 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1213.130219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.130219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.857312 (E_RNA) where: Base-Base interactions energy: -876.159 where: short stacking energy: -354.869 Base-Backbone interact. energy: 1.938 local terms energy: -339.636428 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -63.228 flat angles C4'-P-C4' energy: -69.836 flat angles P-C4'-P energy: -54.160 tors. eta vs tors. theta energy: -104.199 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1092.775248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.775248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.324028 (E_RNA) where: Base-Base interactions energy: -771.844 where: short stacking energy: -294.019 Base-Backbone interact. energy: -1.698 local terms energy: -319.782220 where: bonds (distance) C4'-P energy: -71.237 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -65.646 flat angles P-C4'-P energy: -47.394 tors. eta vs tors. theta energy: -91.762 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -999.988003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.988003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.166702 (E_RNA) where: Base-Base interactions energy: -684.850 where: short stacking energy: -298.427 Base-Backbone interact. energy: 0.896 local terms energy: -317.212891 where: bonds (distance) C4'-P energy: -66.756 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -68.120 flat angles P-C4'-P energy: -48.579 tors. eta vs tors. theta energy: -79.989 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: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -977.482362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.482362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.721922 (E_RNA) where: Base-Base interactions energy: -690.528 where: short stacking energy: -287.894 Base-Backbone interact. energy: -1.274 local terms energy: -286.919860 where: bonds (distance) C4'-P energy: -55.957 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -74.539 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -76.725 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: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -947.509252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.509252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.747437 (E_RNA) where: Base-Base interactions energy: -673.344 where: short stacking energy: -267.247 Base-Backbone interact. energy: 1.047 local terms energy: -276.451118 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -71.978 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -68.639 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: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1325.074807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.074807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.928217 (E_RNA) where: Base-Base interactions energy: -924.803 where: short stacking energy: -405.884 Base-Backbone interact. energy: -1.563 local terms energy: -399.562282 where: bonds (distance) C4'-P energy: -67.834 bonds (distance) P-C4' energy: -74.684 flat angles C4'-P-C4' energy: -77.126 flat angles P-C4'-P energy: -58.712 tors. eta vs tors. theta energy: -121.207 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: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1316.858668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.858668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.233436 (E_RNA) where: Base-Base interactions energy: -946.119 where: short stacking energy: -381.705 Base-Backbone interact. energy: 0.196 local terms energy: -371.310362 where: bonds (distance) C4'-P energy: -70.797 bonds (distance) P-C4' energy: -68.064 flat angles C4'-P-C4' energy: -79.085 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -110.490 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1246.887276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.887276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.999854 (E_RNA) where: Base-Base interactions energy: -872.734 where: short stacking energy: -384.133 Base-Backbone interact. energy: -0.941 local terms energy: -374.325014 where: bonds (distance) C4'-P energy: -65.391 bonds (distance) P-C4' energy: -64.340 flat angles C4'-P-C4' energy: -81.636 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -119.224 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1230.650248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.650248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.079302 (E_RNA) where: Base-Base interactions energy: -831.900 where: short stacking energy: -380.923 Base-Backbone interact. energy: -0.175 local terms energy: -399.004876 where: bonds (distance) C4'-P energy: -80.002 bonds (distance) P-C4' energy: -66.477 flat angles C4'-P-C4' energy: -81.658 flat angles P-C4'-P energy: -54.992 tors. eta vs tors. theta energy: -115.875 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1222.403256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.403256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.669986 (E_RNA) where: Base-Base interactions energy: -848.837 where: short stacking energy: -357.556 Base-Backbone interact. energy: -1.841 local terms energy: -372.991658 where: bonds (distance) C4'-P energy: -63.611 bonds (distance) P-C4' energy: -69.270 flat angles C4'-P-C4' energy: -79.930 flat angles P-C4'-P energy: -52.369 tors. eta vs tors. theta energy: -107.812 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: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1119.958593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.958593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.600778 (E_RNA) where: Base-Base interactions energy: -795.935 where: short stacking energy: -339.331 Base-Backbone interact. energy: 0.909 local terms energy: -326.575166 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -71.173 flat angles C4'-P-C4' energy: -61.607 flat angles P-C4'-P energy: -41.255 tors. eta vs tors. theta energy: -97.838 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1061.977360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.977360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.940503 (E_RNA) where: Base-Base interactions energy: -747.215 where: short stacking energy: -303.468 Base-Backbone interact. energy: -0.937 local terms energy: -314.788492 where: bonds (distance) C4'-P energy: -59.226 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -66.723 flat angles P-C4'-P energy: -49.898 tors. eta vs tors. theta energy: -89.589 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -985.860251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.860251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.934726 (E_RNA) where: Base-Base interactions energy: -670.121 where: short stacking energy: -305.138 Base-Backbone interact. energy: -1.115 local terms energy: -315.698103 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -70.928 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -87.266 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: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -984.544187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.544187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.054685 (E_RNA) where: Base-Base interactions energy: -690.953 where: short stacking energy: -288.033 Base-Backbone interact. energy: 2.190 local terms energy: -297.292538 where: bonds (distance) C4'-P energy: -60.692 bonds (distance) P-C4' energy: -60.056 flat angles C4'-P-C4' energy: -66.160 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -75.600 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: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -929.661897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.661897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.586558 (E_RNA) where: Base-Base interactions energy: -653.978 where: short stacking energy: -269.948 Base-Backbone interact. energy: 1.459 local terms energy: -278.067170 where: bonds (distance) C4'-P energy: -58.895 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -73.808 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1321.582300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.582300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.367832 (E_RNA) where: Base-Base interactions energy: -915.044 where: short stacking energy: -408.675 Base-Backbone interact. energy: -0.397 local terms energy: -406.927057 where: bonds (distance) C4'-P energy: -70.209 bonds (distance) P-C4' energy: -71.456 flat angles C4'-P-C4' energy: -83.630 flat angles P-C4'-P energy: -56.198 tors. eta vs tors. theta energy: -125.435 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1315.485940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.485940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.066601 (E_RNA) where: Base-Base interactions energy: -932.432 where: short stacking energy: -386.827 Base-Backbone interact. energy: 0.798 local terms energy: -384.432378 where: bonds (distance) C4'-P energy: -68.365 bonds (distance) P-C4' energy: -65.838 flat angles C4'-P-C4' energy: -78.766 flat angles P-C4'-P energy: -59.311 tors. eta vs tors. theta energy: -112.153 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1252.620262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.620262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.084434 (E_RNA) where: Base-Base interactions energy: -881.818 where: short stacking energy: -367.683 Base-Backbone interact. energy: -0.127 local terms energy: -371.139319 where: bonds (distance) C4'-P energy: -72.305 bonds (distance) P-C4' energy: -65.791 flat angles C4'-P-C4' energy: -75.114 flat angles P-C4'-P energy: -46.842 tors. eta vs tors. theta energy: -111.088 Dist. restrs. and SS energy: 0.464 (S_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: 45 Temperature: 1.050000 Total energy: -1223.532095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.532095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.845330 (E_RNA) where: Base-Base interactions energy: -861.311 where: short stacking energy: -349.324 Base-Backbone interact. energy: -2.002 local terms energy: -361.531708 where: bonds (distance) C4'-P energy: -63.707 bonds (distance) P-C4' energy: -73.728 flat angles C4'-P-C4' energy: -64.768 flat angles P-C4'-P energy: -51.191 tors. eta vs tors. theta energy: -108.139 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1209.307764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.307764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.803864 (E_RNA) where: Base-Base interactions energy: -846.714 where: short stacking energy: -365.595 Base-Backbone interact. energy: 0.390 local terms energy: -364.479531 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -62.880 flat angles C4'-P-C4' energy: -81.356 flat angles P-C4'-P energy: -51.356 tors. eta vs tors. theta energy: -114.867 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1132.431350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.431350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.975408 (E_RNA) where: Base-Base interactions energy: -800.900 where: short stacking energy: -333.672 Base-Backbone interact. energy: -2.078 local terms energy: -329.997576 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -72.449 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -107.496 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: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1104.692280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.692280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.489174 (E_RNA) where: Base-Base interactions energy: -754.509 where: short stacking energy: -327.939 Base-Backbone interact. energy: -0.884 local terms energy: -351.096367 where: bonds (distance) C4'-P energy: -60.422 bonds (distance) P-C4' energy: -62.719 flat angles C4'-P-C4' energy: -75.838 flat angles P-C4'-P energy: -46.645 tors. eta vs tors. theta energy: -105.472 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: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -987.568304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.568304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.749391 (E_RNA) where: Base-Base interactions energy: -696.147 where: short stacking energy: -290.018 Base-Backbone interact. energy: -0.265 local terms energy: -292.336876 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -75.480 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -78.474 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: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -965.236431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.236431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.058047 (E_RNA) where: Base-Base interactions energy: -670.250 where: short stacking energy: -269.999 Base-Backbone interact. energy: -1.492 local terms energy: -294.316933 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -64.557 flat angles C4'-P-C4' energy: -65.301 flat angles P-C4'-P energy: -43.198 tors. eta vs tors. theta energy: -67.348 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: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -938.491981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.491981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.601525 (E_RNA) where: Base-Base interactions energy: -652.171 where: short stacking energy: -287.355 Base-Backbone interact. energy: -1.276 local terms energy: -287.153908 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -81.647 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1324.294342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.294342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.029366 (E_RNA) where: Base-Base interactions energy: -920.377 where: short stacking energy: -389.803 Base-Backbone interact. energy: -2.600 local terms energy: -402.053089 where: bonds (distance) C4'-P energy: -64.123 bonds (distance) P-C4' energy: -77.304 flat angles C4'-P-C4' energy: -89.053 flat angles P-C4'-P energy: -59.307 tors. eta vs tors. theta energy: -112.266 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1319.482704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.482704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.438689 (E_RNA) where: Base-Base interactions energy: -935.098 where: short stacking energy: -386.809 Base-Backbone interact. energy: -0.867 local terms energy: -384.473407 where: bonds (distance) C4'-P energy: -63.430 bonds (distance) P-C4' energy: -70.115 flat angles C4'-P-C4' energy: -79.020 flat angles P-C4'-P energy: -56.897 tors. eta vs tors. theta energy: -115.012 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1268.174362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.174362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.704822 (E_RNA) where: Base-Base interactions energy: -884.851 where: short stacking energy: -370.252 Base-Backbone interact. energy: -0.885 local terms energy: -382.968857 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -71.476 flat angles C4'-P-C4' energy: -82.798 flat angles P-C4'-P energy: -62.155 tors. eta vs tors. theta energy: -106.326 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1241.073176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.073176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.161192 (E_RNA) where: Base-Base interactions energy: -865.266 where: short stacking energy: -368.527 Base-Backbone interact. energy: -0.977 local terms energy: -375.918265 where: bonds (distance) C4'-P energy: -72.126 bonds (distance) P-C4' energy: -69.419 flat angles C4'-P-C4' energy: -72.906 flat angles P-C4'-P energy: -45.424 tors. eta vs tors. theta energy: -116.044 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: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1200.282485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.282485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.070326 (E_RNA) where: Base-Base interactions energy: -843.902 where: short stacking energy: -371.476 Base-Backbone interact. energy: 0.073 local terms energy: -358.241873 where: bonds (distance) C4'-P energy: -64.729 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -74.426 flat angles P-C4'-P energy: -53.320 tors. eta vs tors. theta energy: -111.816 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: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1127.669668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.669668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.950457 (E_RNA) where: Base-Base interactions energy: -781.761 where: short stacking energy: -355.868 Base-Backbone interact. energy: -0.148 local terms energy: -347.041876 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -62.306 flat angles C4'-P-C4' energy: -69.556 flat angles P-C4'-P energy: -52.981 tors. eta vs tors. theta energy: -106.420 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1115.193323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.193323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.797549 (E_RNA) where: Base-Base interactions energy: -773.566 where: short stacking energy: -332.143 Base-Backbone interact. energy: -0.288 local terms energy: -345.943619 where: bonds (distance) C4'-P energy: -60.520 bonds (distance) P-C4' energy: -68.994 flat angles C4'-P-C4' energy: -66.838 flat angles P-C4'-P energy: -48.847 tors. eta vs tors. theta energy: -100.745 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1005.875536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.875536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.898279 (E_RNA) where: Base-Base interactions energy: -696.188 where: short stacking energy: -293.711 Base-Backbone interact. energy: 0.599 local terms energy: -311.310163 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -66.730 flat angles C4'-P-C4' energy: -71.700 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -80.450 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -968.718383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.718383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.022609 (E_RNA) where: Base-Base interactions energy: -675.474 where: short stacking energy: -269.250 Base-Backbone interact. energy: 0.530 local terms energy: -295.079312 where: bonds (distance) C4'-P energy: -63.938 bonds (distance) P-C4' energy: -70.515 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -68.425 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: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -962.671823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.671823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.655035 (E_RNA) where: Base-Base interactions energy: -671.033 where: short stacking energy: -292.747 Base-Backbone interact. energy: 0.533 local terms energy: -294.155798 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -67.381 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -83.654 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: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1320.083671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.083671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.677504 (E_RNA) where: Base-Base interactions energy: -914.121 where: short stacking energy: -388.149 Base-Backbone interact. energy: -0.037 local terms energy: -406.519223 where: bonds (distance) C4'-P energy: -69.599 bonds (distance) P-C4' energy: -74.941 flat angles C4'-P-C4' energy: -85.696 flat angles P-C4'-P energy: -58.290 tors. eta vs tors. theta energy: -117.993 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1338.008078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.008078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.035251 (E_RNA) where: Base-Base interactions energy: -919.681 where: short stacking energy: -384.507 Base-Backbone interact. energy: -1.413 local terms energy: -417.941334 where: bonds (distance) C4'-P energy: -77.025 bonds (distance) P-C4' energy: -74.551 flat angles C4'-P-C4' energy: -88.764 flat angles P-C4'-P energy: -58.072 tors. eta vs tors. theta energy: -119.529 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1254.636915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.636915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.740422 (E_RNA) where: Base-Base interactions energy: -874.525 where: short stacking energy: -377.140 Base-Backbone interact. energy: 1.159 local terms energy: -382.375080 where: bonds (distance) C4'-P energy: -66.803 bonds (distance) P-C4' energy: -73.710 flat angles C4'-P-C4' energy: -73.719 flat angles P-C4'-P energy: -52.289 tors. eta vs tors. theta energy: -115.854 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1200.989158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.989158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.531490 (E_RNA) where: Base-Base interactions energy: -843.154 where: short stacking energy: -358.878 Base-Backbone interact. energy: -1.305 local terms energy: -358.071895 where: bonds (distance) C4'-P energy: -61.815 bonds (distance) P-C4' energy: -63.407 flat angles C4'-P-C4' energy: -69.189 flat angles P-C4'-P energy: -55.034 tors. eta vs tors. theta energy: -108.628 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: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1172.093846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.093846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.315143 (E_RNA) where: Base-Base interactions energy: -811.880 where: short stacking energy: -345.980 Base-Backbone interact. energy: -0.606 local terms energy: -361.828634 where: bonds (distance) C4'-P energy: -61.111 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -77.474 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -114.145 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: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1132.069522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.069522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.553560 (E_RNA) where: Base-Base interactions energy: -783.643 where: short stacking energy: -336.128 Base-Backbone interact. energy: 1.450 local terms energy: -351.360038 where: bonds (distance) C4'-P energy: -69.210 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -81.936 flat angles P-C4'-P energy: -44.824 tors. eta vs tors. theta energy: -96.212 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: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1107.248329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.248329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.550472 (E_RNA) where: Base-Base interactions energy: -792.697 where: short stacking energy: -312.931 Base-Backbone interact. energy: -1.004 local terms energy: -313.849764 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -63.028 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -46.576 tors. eta vs tors. theta energy: -96.262 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: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1039.622729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.622729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.614043 (E_RNA) where: Base-Base interactions energy: -726.989 where: short stacking energy: -292.204 Base-Backbone interact. energy: -1.259 local terms energy: -312.365765 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -58.100 flat angles C4'-P-C4' energy: -80.196 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -84.015 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -992.531189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.531189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.467261 (E_RNA) where: Base-Base interactions energy: -678.070 where: short stacking energy: -274.591 Base-Backbone interact. energy: 1.376 local terms energy: -316.773173 where: bonds (distance) C4'-P energy: -60.221 bonds (distance) P-C4' energy: -64.571 flat angles C4'-P-C4' energy: -69.647 flat angles P-C4'-P energy: -45.945 tors. eta vs tors. theta energy: -76.388 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: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -978.187833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.187833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.905541 (E_RNA) where: Base-Base interactions energy: -697.042 where: short stacking energy: -284.297 Base-Backbone interact. energy: -0.640 local terms energy: -281.223508 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -63.644 flat angles P-C4'-P energy: -46.017 tors. eta vs tors. theta energy: -69.685 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1360.819457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.819457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.823856 (E_RNA) where: Base-Base interactions energy: -951.802 where: short stacking energy: -398.965 Base-Backbone interact. energy: -2.798 local terms energy: -407.222883 where: bonds (distance) C4'-P energy: -75.288 bonds (distance) P-C4' energy: -79.397 flat angles C4'-P-C4' energy: -79.728 flat angles P-C4'-P energy: -56.031 tors. eta vs tors. theta energy: -116.779 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1288.617230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.617230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.134690 (E_RNA) where: Base-Base interactions energy: -899.453 where: short stacking energy: -379.906 Base-Backbone interact. energy: -1.351 local terms energy: -388.330179 where: bonds (distance) C4'-P energy: -67.797 bonds (distance) P-C4' energy: -69.396 flat angles C4'-P-C4' energy: -88.464 flat angles P-C4'-P energy: -52.464 tors. eta vs tors. theta energy: -110.209 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1211.253102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.253102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.132413 (E_RNA) where: Base-Base interactions energy: -832.411 where: short stacking energy: -352.664 Base-Backbone interact. energy: -1.907 local terms energy: -377.814099 where: bonds (distance) C4'-P energy: -69.564 bonds (distance) P-C4' energy: -68.784 flat angles C4'-P-C4' energy: -83.237 flat angles P-C4'-P energy: -52.243 tors. eta vs tors. theta energy: -103.986 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1256.193632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.193632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.119627 (E_RNA) where: Base-Base interactions energy: -874.940 where: short stacking energy: -367.098 Base-Backbone interact. energy: -1.188 local terms energy: -380.991812 where: bonds (distance) C4'-P energy: -70.717 bonds (distance) P-C4' energy: -69.895 flat angles C4'-P-C4' energy: -74.778 flat angles P-C4'-P energy: -55.275 tors. eta vs tors. theta energy: -110.327 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: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1185.695985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.695985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.906506 (E_RNA) where: Base-Base interactions energy: -826.865 where: short stacking energy: -344.670 Base-Backbone interact. energy: -0.716 local terms energy: -359.325258 where: bonds (distance) C4'-P energy: -62.143 bonds (distance) P-C4' energy: -63.447 flat angles C4'-P-C4' energy: -78.863 flat angles P-C4'-P energy: -41.851 tors. eta vs tors. theta energy: -113.021 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1140.072331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.072331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.331849 (E_RNA) where: Base-Base interactions energy: -773.617 where: short stacking energy: -334.540 Base-Backbone interact. energy: -0.345 local terms energy: -367.369943 where: bonds (distance) C4'-P energy: -67.524 bonds (distance) P-C4' energy: -72.145 flat angles C4'-P-C4' energy: -75.337 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -100.372 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1089.982544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.982544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.529584 (E_RNA) where: Base-Base interactions energy: -761.777 where: short stacking energy: -325.883 Base-Backbone interact. energy: 1.011 local terms energy: -330.763479 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -63.332 flat angles C4'-P-C4' energy: -67.219 flat angles P-C4'-P energy: -45.910 tors. eta vs tors. theta energy: -95.409 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1059.690867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.690867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.778163 (E_RNA) where: Base-Base interactions energy: -740.566 where: short stacking energy: -300.412 Base-Backbone interact. energy: 2.787 local terms energy: -322.999435 where: bonds (distance) C4'-P energy: -68.277 bonds (distance) P-C4' energy: -54.985 flat angles C4'-P-C4' energy: -63.522 flat angles P-C4'-P energy: -45.711 tors. eta vs tors. theta energy: -90.503 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: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -996.905464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.905464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.138351 (E_RNA) where: Base-Base interactions energy: -708.483 where: short stacking energy: -300.055 Base-Backbone interact. energy: -0.924 local terms energy: -289.731121 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -40.453 tors. eta vs tors. theta energy: -86.840 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: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -940.556683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.556683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.716495 (E_RNA) where: Base-Base interactions energy: -647.101 where: short stacking energy: -260.656 Base-Backbone interact. energy: -0.724 local terms energy: -293.891109 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -65.520 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -74.546 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1372.626662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.626662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.488486 (E_RNA) where: Base-Base interactions energy: -969.789 where: short stacking energy: -407.167 Base-Backbone interact. energy: -1.932 local terms energy: -401.766804 where: bonds (distance) C4'-P energy: -73.227 bonds (distance) P-C4' energy: -66.819 flat angles C4'-P-C4' energy: -87.901 flat angles P-C4'-P energy: -55.100 tors. eta vs tors. theta energy: -118.719 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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1294.825727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.825727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.024976 (E_RNA) where: Base-Base interactions energy: -899.788 where: short stacking energy: -384.116 Base-Backbone interact. energy: -0.281 local terms energy: -394.955978 where: bonds (distance) C4'-P energy: -71.171 bonds (distance) P-C4' energy: -70.086 flat angles C4'-P-C4' energy: -82.013 flat angles P-C4'-P energy: -64.800 tors. eta vs tors. theta energy: -106.885 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1232.285012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.285012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.153564 (E_RNA) where: Base-Base interactions energy: -874.557 where: short stacking energy: -353.760 Base-Backbone interact. energy: -0.734 local terms energy: -357.862173 where: bonds (distance) C4'-P energy: -65.602 bonds (distance) P-C4' energy: -60.718 flat angles C4'-P-C4' energy: -76.777 flat angles P-C4'-P energy: -50.574 tors. eta vs tors. theta energy: -104.191 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: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1178.478264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.478264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.770442 (E_RNA) where: Base-Base interactions energy: -825.113 where: short stacking energy: -341.804 Base-Backbone interact. energy: -0.525 local terms energy: -354.132287 where: bonds (distance) C4'-P energy: -55.488 bonds (distance) P-C4' energy: -70.410 flat angles C4'-P-C4' energy: -72.222 flat angles P-C4'-P energy: -46.994 tors. eta vs tors. theta energy: -109.018 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: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1199.186223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.186223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.290096 (E_RNA) where: Base-Base interactions energy: -846.002 where: short stacking energy: -345.104 Base-Backbone interact. energy: -0.570 local terms energy: -353.717978 where: bonds (distance) C4'-P energy: -63.374 bonds (distance) P-C4' energy: -62.608 flat angles C4'-P-C4' energy: -68.314 flat angles P-C4'-P energy: -53.163 tors. eta vs tors. theta energy: -106.260 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: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1144.794597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.794597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.448171 (E_RNA) where: Base-Base interactions energy: -790.497 where: short stacking energy: -357.334 Base-Backbone interact. energy: -0.260 local terms energy: -354.691080 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -84.599 flat angles P-C4'-P energy: -48.883 tors. eta vs tors. theta energy: -119.306 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: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1110.584487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.584487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.435914 (E_RNA) where: Base-Base interactions energy: -782.739 where: short stacking energy: -336.998 Base-Backbone interact. energy: 0.021 local terms energy: -329.717894 where: bonds (distance) C4'-P energy: -69.174 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -67.966 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -102.194 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1038.362967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.362967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.081715 (E_RNA) where: Base-Base interactions energy: -716.977 where: short stacking energy: -309.726 Base-Backbone interact. energy: -1.140 local terms energy: -320.965290 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -67.147 flat angles C4'-P-C4' energy: -74.750 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -89.744 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: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -972.258756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.258756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.015613 (E_RNA) where: Base-Base interactions energy: -675.485 where: short stacking energy: -268.419 Base-Backbone interact. energy: -1.704 local terms energy: -295.826432 where: bonds (distance) C4'-P energy: -63.778 bonds (distance) P-C4' energy: -58.819 flat angles C4'-P-C4' energy: -60.749 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -74.977 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: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -946.076012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.076012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.865150 (E_RNA) where: Base-Base interactions energy: -667.216 where: short stacking energy: -272.046 Base-Backbone interact. energy: -3.048 local terms energy: -276.601304 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -58.147 flat angles C4'-P-C4' energy: -67.679 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -69.705 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1347.653930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.653930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.242569 (E_RNA) where: Base-Base interactions energy: -944.109 where: short stacking energy: -389.877 Base-Backbone interact. energy: -0.837 local terms energy: -404.296858 where: bonds (distance) C4'-P energy: -75.519 bonds (distance) P-C4' energy: -75.254 flat angles C4'-P-C4' energy: -80.839 flat angles P-C4'-P energy: -57.654 tors. eta vs tors. theta energy: -115.032 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: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1268.506075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.506075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.785411 (E_RNA) where: Base-Base interactions energy: -877.466 where: short stacking energy: -372.392 Base-Backbone interact. energy: -1.124 local terms energy: -390.195265 where: bonds (distance) C4'-P energy: -64.221 bonds (distance) P-C4' energy: -71.881 flat angles C4'-P-C4' energy: -90.638 flat angles P-C4'-P energy: -53.929 tors. eta vs tors. theta energy: -109.526 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1253.259800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.259800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.581583 (E_RNA) where: Base-Base interactions energy: -887.905 where: short stacking energy: -351.769 Base-Backbone interact. energy: -1.692 local terms energy: -363.984558 where: bonds (distance) C4'-P energy: -63.710 bonds (distance) P-C4' energy: -59.241 flat angles C4'-P-C4' energy: -85.432 flat angles P-C4'-P energy: -49.535 tors. eta vs tors. theta energy: -106.067 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1225.791418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.791418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.459771 (E_RNA) where: Base-Base interactions energy: -854.179 where: short stacking energy: -358.050 Base-Backbone interact. energy: 1.211 local terms energy: -373.492242 where: bonds (distance) C4'-P energy: -67.466 bonds (distance) P-C4' energy: -71.453 flat angles C4'-P-C4' energy: -77.910 flat angles P-C4'-P energy: -50.385 tors. eta vs tors. theta energy: -106.278 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1208.190086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.190086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.235189 (E_RNA) where: Base-Base interactions energy: -853.276 where: short stacking energy: -337.298 Base-Backbone interact. energy: 0.341 local terms energy: -356.300166 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -63.648 flat angles C4'-P-C4' energy: -71.392 flat angles P-C4'-P energy: -54.200 tors. eta vs tors. theta energy: -111.279 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1130.423330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.423330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.752700 (E_RNA) where: Base-Base interactions energy: -786.060 where: short stacking energy: -347.938 Base-Backbone interact. energy: -0.432 local terms energy: -344.260530 where: bonds (distance) C4'-P energy: -57.152 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -70.313 flat angles P-C4'-P energy: -46.160 tors. eta vs tors. theta energy: -113.612 Dist. restrs. and SS energy: 0.329 (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: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1092.306858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.306858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.540184 (E_RNA) where: Base-Base interactions energy: -735.684 where: short stacking energy: -308.368 Base-Backbone interact. energy: 1.279 local terms energy: -362.135331 where: bonds (distance) C4'-P energy: -70.379 bonds (distance) P-C4' energy: -69.947 flat angles C4'-P-C4' energy: -77.545 flat angles P-C4'-P energy: -45.782 tors. eta vs tors. theta energy: -98.482 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1022.699186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.699186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.342016 (E_RNA) where: Base-Base interactions energy: -721.149 where: short stacking energy: -288.921 Base-Backbone interact. energy: -0.703 local terms energy: -302.489572 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -66.703 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -82.944 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: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -965.960210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.960210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.402495 (E_RNA) where: Base-Base interactions energy: -671.231 where: short stacking energy: -275.117 Base-Backbone interact. energy: 1.829 local terms energy: -298.000341 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -65.764 flat angles C4'-P-C4' energy: -71.425 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -78.039 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: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -937.373807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.373807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.227988 (E_RNA) where: Base-Base interactions energy: -643.400 where: short stacking energy: -266.186 Base-Backbone interact. energy: -0.941 local terms energy: -293.886320 where: bonds (distance) C4'-P energy: -58.895 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -44.787 tors. eta vs tors. theta energy: -70.669 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1346.769800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.769800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.391587 (E_RNA) where: Base-Base interactions energy: -954.296 where: short stacking energy: -406.303 Base-Backbone interact. energy: -2.929 local terms energy: -390.167077 where: bonds (distance) C4'-P energy: -68.221 bonds (distance) P-C4' energy: -68.662 flat angles C4'-P-C4' energy: -84.535 flat angles P-C4'-P energy: -52.843 tors. eta vs tors. theta energy: -115.907 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1275.038562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.038562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.501949 (E_RNA) where: Base-Base interactions energy: -900.846 where: short stacking energy: -382.790 Base-Backbone interact. energy: 0.562 local terms energy: -375.218413 where: bonds (distance) C4'-P energy: -67.602 bonds (distance) P-C4' energy: -68.352 flat angles C4'-P-C4' energy: -75.941 flat angles P-C4'-P energy: -50.490 tors. eta vs tors. theta energy: -112.834 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1275.275456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.275456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.133791 (E_RNA) where: Base-Base interactions energy: -912.283 where: short stacking energy: -364.364 Base-Backbone interact. energy: 0.387 local terms energy: -364.238065 where: bonds (distance) C4'-P energy: -65.800 bonds (distance) P-C4' energy: -68.803 flat angles C4'-P-C4' energy: -72.189 flat angles P-C4'-P energy: -49.762 tors. eta vs tors. theta energy: -107.684 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1254.152981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.152981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.174782 (E_RNA) where: Base-Base interactions energy: -883.238 where: short stacking energy: -373.867 Base-Backbone interact. energy: -0.626 local terms energy: -374.310990 where: bonds (distance) C4'-P energy: -56.734 bonds (distance) P-C4' energy: -75.232 flat angles C4'-P-C4' energy: -77.834 flat angles P-C4'-P energy: -49.871 tors. eta vs tors. theta energy: -114.641 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1222.749914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.749914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.254051 (E_RNA) where: Base-Base interactions energy: -863.738 where: short stacking energy: -360.636 Base-Backbone interact. energy: -1.182 local terms energy: -358.334291 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -69.135 flat angles C4'-P-C4' energy: -78.194 flat angles P-C4'-P energy: -47.146 tors. eta vs tors. theta energy: -106.563 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1140.244777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.244777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.694778 (E_RNA) where: Base-Base interactions energy: -791.178 where: short stacking energy: -346.148 Base-Backbone interact. energy: -1.375 local terms energy: -349.141546 where: bonds (distance) C4'-P energy: -66.090 bonds (distance) P-C4' energy: -60.141 flat angles C4'-P-C4' energy: -81.717 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -100.195 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: 51 Temperature: 1.200000 Total energy: -1109.802484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.802484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.873341 (E_RNA) where: Base-Base interactions energy: -779.264 where: short stacking energy: -329.316 Base-Backbone interact. energy: 1.189 local terms energy: -332.797926 where: bonds (distance) C4'-P energy: -55.286 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -77.183 flat angles P-C4'-P energy: -46.269 tors. eta vs tors. theta energy: -96.871 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1001.988764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.988764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.054554 (E_RNA) where: Base-Base interactions energy: -705.802 where: short stacking energy: -302.064 Base-Backbone interact. energy: -1.122 local terms energy: -296.130439 where: bonds (distance) C4'-P energy: -58.073 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -66.584 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -78.206 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1003.111797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.111797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.297198 (E_RNA) where: Base-Base interactions energy: -685.448 where: short stacking energy: -290.076 Base-Backbone interact. energy: -0.309 local terms energy: -318.540719 where: bonds (distance) C4'-P energy: -57.105 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -71.152 flat angles P-C4'-P energy: -46.949 tors. eta vs tors. theta energy: -84.984 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -919.107715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.107715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.918402 (E_RNA) where: Base-Base interactions energy: -622.676 where: short stacking energy: -255.402 Base-Backbone interact. energy: -1.626 local terms energy: -299.616683 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -63.388 flat angles C4'-P-C4' energy: -70.710 flat angles P-C4'-P energy: -45.018 tors. eta vs tors. theta energy: -69.731 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1344.287943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.287943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.606714 (E_RNA) where: Base-Base interactions energy: -951.398 where: short stacking energy: -395.874 Base-Backbone interact. energy: 0.991 local terms energy: -394.199607 where: bonds (distance) C4'-P energy: -64.084 bonds (distance) P-C4' energy: -74.762 flat angles C4'-P-C4' energy: -82.001 flat angles P-C4'-P energy: -56.263 tors. eta vs tors. theta energy: -117.089 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1282.721158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.721158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.145917 (E_RNA) where: Base-Base interactions energy: -904.405 where: short stacking energy: -387.070 Base-Backbone interact. energy: 0.474 local terms energy: -379.215065 where: bonds (distance) C4'-P energy: -73.448 bonds (distance) P-C4' energy: -65.120 flat angles C4'-P-C4' energy: -76.337 flat angles P-C4'-P energy: -50.380 tors. eta vs tors. theta energy: -113.930 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1258.816366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.816366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.479350 (E_RNA) where: Base-Base interactions energy: -878.616 where: short stacking energy: -360.458 Base-Backbone interact. energy: -0.970 local terms energy: -379.893399 where: bonds (distance) C4'-P energy: -68.311 bonds (distance) P-C4' energy: -61.424 flat angles C4'-P-C4' energy: -84.400 flat angles P-C4'-P energy: -56.969 tors. eta vs tors. theta energy: -108.789 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: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1232.686468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.686468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.201527 (E_RNA) where: Base-Base interactions energy: -856.818 where: short stacking energy: -343.101 Base-Backbone interact. energy: 1.831 local terms energy: -379.214677 where: bonds (distance) C4'-P energy: -73.208 bonds (distance) P-C4' energy: -64.058 flat angles C4'-P-C4' energy: -79.574 flat angles P-C4'-P energy: -51.915 tors. eta vs tors. theta energy: -110.460 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1181.540276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.540276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.436035 (E_RNA) where: Base-Base interactions energy: -808.450 where: short stacking energy: -357.258 Base-Backbone interact. energy: -1.518 local terms energy: -372.468963 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -82.018 flat angles C4'-P-C4' energy: -80.162 flat angles P-C4'-P energy: -49.879 tors. eta vs tors. theta energy: -104.739 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: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1165.558494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.558494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.996815 (E_RNA) where: Base-Base interactions energy: -814.061 where: short stacking energy: -355.463 Base-Backbone interact. energy: -1.070 local terms energy: -350.865835 where: bonds (distance) C4'-P energy: -60.571 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -73.376 flat angles P-C4'-P energy: -49.686 tors. eta vs tors. theta energy: -105.924 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: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1067.999470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.999470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.676896 (E_RNA) where: Base-Base interactions energy: -754.093 where: short stacking energy: -322.470 Base-Backbone interact. energy: -0.656 local terms energy: -313.928072 where: bonds (distance) C4'-P energy: -57.901 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -78.838 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -85.697 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1096.376621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.376621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.353172 (E_RNA) where: Base-Base interactions energy: -776.289 where: short stacking energy: -337.284 Base-Backbone interact. energy: 0.492 local terms energy: -321.555670 where: bonds (distance) C4'-P energy: -57.696 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -61.347 flat angles P-C4'-P energy: -51.321 tors. eta vs tors. theta energy: -98.275 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: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -905.494498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.494498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.428039 (E_RNA) where: Base-Base interactions energy: -621.797 where: short stacking energy: -237.687 Base-Backbone interact. energy: 0.007 local terms energy: -285.638525 where: bonds (distance) C4'-P energy: -65.305 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -60.566 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -63.425 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -964.070409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.070409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.671213 (E_RNA) where: Base-Base interactions energy: -692.128 where: short stacking energy: -285.444 Base-Backbone interact. energy: -1.491 local terms energy: -272.052763 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -79.834 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: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1334.872334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.872334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.529478 (E_RNA) where: Base-Base interactions energy: -947.801 where: short stacking energy: -400.950 Base-Backbone interact. energy: -2.089 local terms energy: -385.639001 where: bonds (distance) C4'-P energy: -71.307 bonds (distance) P-C4' energy: -72.364 flat angles C4'-P-C4' energy: -82.010 flat angles P-C4'-P energy: -49.103 tors. eta vs tors. theta energy: -110.856 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1300.370385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.370385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.990235 (E_RNA) where: Base-Base interactions energy: -914.713 where: short stacking energy: -393.819 Base-Backbone interact. energy: 0.155 local terms energy: -386.432477 where: bonds (distance) C4'-P energy: -73.583 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -74.328 flat angles P-C4'-P energy: -51.931 tors. eta vs tors. theta energy: -121.294 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: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1280.107401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.107401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.945865 (E_RNA) where: Base-Base interactions energy: -893.729 where: short stacking energy: -378.143 Base-Backbone interact. energy: -0.831 local terms energy: -386.385552 where: bonds (distance) C4'-P energy: -65.270 bonds (distance) P-C4' energy: -71.845 flat angles C4'-P-C4' energy: -75.054 flat angles P-C4'-P energy: -59.820 tors. eta vs tors. theta energy: -114.396 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1220.642548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.642548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.402363 (E_RNA) where: Base-Base interactions energy: -856.963 where: short stacking energy: -346.348 Base-Backbone interact. energy: -1.765 local terms energy: -364.674532 where: bonds (distance) C4'-P energy: -62.661 bonds (distance) P-C4' energy: -71.126 flat angles C4'-P-C4' energy: -74.141 flat angles P-C4'-P energy: -50.210 tors. eta vs tors. theta energy: -106.536 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: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1198.021559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.021559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.045858 (E_RNA) where: Base-Base interactions energy: -829.974 where: short stacking energy: -348.159 Base-Backbone interact. energy: -1.132 local terms energy: -367.939688 where: bonds (distance) C4'-P energy: -62.459 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -81.462 flat angles P-C4'-P energy: -56.288 tors. eta vs tors. theta energy: -109.165 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: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1171.446707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.446707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.232633 (E_RNA) where: Base-Base interactions energy: -817.362 where: short stacking energy: -368.742 Base-Backbone interact. energy: -2.074 local terms energy: -352.796157 where: bonds (distance) C4'-P energy: -58.138 bonds (distance) P-C4' energy: -61.634 flat angles C4'-P-C4' energy: -73.429 flat angles P-C4'-P energy: -48.943 tors. eta vs tors. theta energy: -110.653 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1057.608654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.608654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.603614 (E_RNA) where: Base-Base interactions energy: -733.978 where: short stacking energy: -318.923 Base-Backbone interact. energy: -0.828 local terms energy: -323.797180 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -58.221 flat angles C4'-P-C4' energy: -67.511 flat angles P-C4'-P energy: -52.459 tors. eta vs tors. theta energy: -88.013 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: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1081.693585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.693585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.211534 (E_RNA) where: Base-Base interactions energy: -754.011 where: short stacking energy: -319.999 Base-Backbone interact. energy: -0.819 local terms energy: -329.380888 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -71.174 flat angles P-C4'-P energy: -47.827 tors. eta vs tors. theta energy: -97.091 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: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -924.277836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.277836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.000234 (E_RNA) where: Base-Base interactions energy: -646.972 where: short stacking energy: -260.993 Base-Backbone interact. energy: 1.218 local terms energy: -280.245522 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -67.218 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: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -958.400353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.400353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.990283 (E_RNA) where: Base-Base interactions energy: -662.959 where: short stacking energy: -278.632 Base-Backbone interact. energy: -1.045 local terms energy: -295.986448 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -61.580 flat angles C4'-P-C4' energy: -65.881 flat angles P-C4'-P energy: -44.845 tors. eta vs tors. theta energy: -75.710 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: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1340.464118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.464118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.893226 (E_RNA) where: Base-Base interactions energy: -945.997 where: short stacking energy: -396.246 Base-Backbone interact. energy: -0.699 local terms energy: -394.196789 where: bonds (distance) C4'-P energy: -74.404 bonds (distance) P-C4' energy: -62.132 flat angles C4'-P-C4' energy: -82.160 flat angles P-C4'-P energy: -59.875 tors. eta vs tors. theta energy: -115.627 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1296.756851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.756851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.647438 (E_RNA) where: Base-Base interactions energy: -905.656 where: short stacking energy: -401.845 Base-Backbone interact. energy: -2.132 local terms energy: -389.859846 where: bonds (distance) C4'-P energy: -68.595 bonds (distance) P-C4' energy: -56.908 flat angles C4'-P-C4' energy: -84.930 flat angles P-C4'-P energy: -50.156 tors. eta vs tors. theta energy: -129.271 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: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1264.687977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.687977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.654450 (E_RNA) where: Base-Base interactions energy: -877.360 where: short stacking energy: -372.039 Base-Backbone interact. energy: -0.690 local terms energy: -387.604285 where: bonds (distance) C4'-P energy: -69.650 bonds (distance) P-C4' energy: -69.900 flat angles C4'-P-C4' energy: -79.398 flat angles P-C4'-P energy: -55.065 tors. eta vs tors. theta energy: -113.592 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1227.240857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.240857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.849478 (E_RNA) where: Base-Base interactions energy: -881.979 where: short stacking energy: -383.579 Base-Backbone interact. energy: 4.134 local terms energy: -350.004798 where: bonds (distance) C4'-P energy: -60.314 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -70.908 flat angles P-C4'-P energy: -45.994 tors. eta vs tors. theta energy: -109.287 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: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1177.456548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.456548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.094965 (E_RNA) where: Base-Base interactions energy: -809.154 where: short stacking energy: -350.113 Base-Backbone interact. energy: -0.961 local terms energy: -367.979966 where: bonds (distance) C4'-P energy: -56.626 bonds (distance) P-C4' energy: -75.871 flat angles C4'-P-C4' energy: -79.142 flat angles P-C4'-P energy: -53.530 tors. eta vs tors. theta energy: -102.811 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: 54 Temperature: 1.150000 Total energy: -1124.286635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.286635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.268115 (E_RNA) where: Base-Base interactions energy: -784.479 where: short stacking energy: -336.482 Base-Backbone interact. energy: 0.284 local terms energy: -344.073068 where: bonds (distance) C4'-P energy: -60.989 bonds (distance) P-C4' energy: -67.021 flat angles C4'-P-C4' energy: -71.935 flat angles P-C4'-P energy: -48.849 tors. eta vs tors. theta energy: -95.280 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1088.078599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.078599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.804103 (E_RNA) where: Base-Base interactions energy: -770.880 where: short stacking energy: -335.577 Base-Backbone interact. energy: 0.164 local terms energy: -319.088061 where: bonds (distance) C4'-P energy: -60.118 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -70.585 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -95.416 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: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1071.835801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.835801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.500330 (E_RNA) where: Base-Base interactions energy: -740.879 where: short stacking energy: -305.823 Base-Backbone interact. energy: -0.810 local terms energy: -331.811256 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -65.532 flat angles C4'-P-C4' energy: -67.914 flat angles P-C4'-P energy: -46.944 tors. eta vs tors. theta energy: -96.828 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: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -962.810075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.810075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.552482 (E_RNA) where: Base-Base interactions energy: -672.527 where: short stacking energy: -260.872 Base-Backbone interact. energy: -1.994 local terms energy: -290.032125 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -67.181 flat angles C4'-P-C4' energy: -64.974 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -58.378 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: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -971.838143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.838143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.269374 (E_RNA) where: Base-Base interactions energy: -684.409 where: short stacking energy: -305.944 Base-Backbone interact. energy: -0.939 local terms energy: -290.921687 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -62.631 flat angles C4'-P-C4' energy: -70.843 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -85.338 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1366.797949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.797949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.487497 (E_RNA) where: Base-Base interactions energy: -951.843 where: short stacking energy: -395.814 Base-Backbone interact. energy: -1.181 local terms energy: -414.463367 where: bonds (distance) C4'-P energy: -76.915 bonds (distance) P-C4' energy: -71.977 flat angles C4'-P-C4' energy: -82.762 flat angles P-C4'-P energy: -57.170 tors. eta vs tors. theta energy: -125.639 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1286.676185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.676185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.948190 (E_RNA) where: Base-Base interactions energy: -890.741 where: short stacking energy: -369.394 Base-Backbone interact. energy: -0.221 local terms energy: -395.985559 where: bonds (distance) C4'-P energy: -64.567 bonds (distance) P-C4' energy: -77.908 flat angles C4'-P-C4' energy: -84.917 flat angles P-C4'-P energy: -52.095 tors. eta vs tors. theta energy: -116.498 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1274.749407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.749407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.282020 (E_RNA) where: Base-Base interactions energy: -892.588 where: short stacking energy: -387.408 Base-Backbone interact. energy: -1.455 local terms energy: -382.238282 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -71.859 flat angles C4'-P-C4' energy: -77.887 flat angles P-C4'-P energy: -57.122 tors. eta vs tors. theta energy: -114.607 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: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1203.396985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.396985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.047698 (E_RNA) where: Base-Base interactions energy: -849.373 where: short stacking energy: -351.452 Base-Backbone interact. energy: -0.499 local terms energy: -354.175401 where: bonds (distance) C4'-P energy: -59.093 bonds (distance) P-C4' energy: -67.607 flat angles C4'-P-C4' energy: -73.202 flat angles P-C4'-P energy: -52.329 tors. eta vs tors. theta energy: -101.944 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1177.703253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.703253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.548680 (E_RNA) where: Base-Base interactions energy: -819.915 where: short stacking energy: -333.178 Base-Backbone interact. energy: -1.208 local terms energy: -357.425971 where: bonds (distance) C4'-P energy: -67.297 bonds (distance) P-C4' energy: -67.189 flat angles C4'-P-C4' energy: -75.338 flat angles P-C4'-P energy: -47.999 tors. eta vs tors. theta energy: -99.604 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1131.989559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.989559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.621783 (E_RNA) where: Base-Base interactions energy: -791.986 where: short stacking energy: -341.425 Base-Backbone interact. energy: -1.759 local terms energy: -338.877044 where: bonds (distance) C4'-P energy: -69.044 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -70.643 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -105.852 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1075.306085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.306085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.845023 (E_RNA) where: Base-Base interactions energy: -768.852 where: short stacking energy: -318.091 Base-Backbone interact. energy: -1.576 local terms energy: -305.417174 where: bonds (distance) C4'-P energy: -57.400 bonds (distance) P-C4' energy: -52.914 flat angles C4'-P-C4' energy: -70.319 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -98.217 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1066.404287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.404287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.376526 (E_RNA) where: Base-Base interactions energy: -742.631 where: short stacking energy: -315.784 Base-Backbone interact. energy: -1.295 local terms energy: -323.450045 where: bonds (distance) C4'-P energy: -51.857 bonds (distance) P-C4' energy: -69.486 flat angles C4'-P-C4' energy: -75.745 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -94.116 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -978.392441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.392441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.244361 (E_RNA) where: Base-Base interactions energy: -669.872 where: short stacking energy: -272.583 Base-Backbone interact. energy: -1.491 local terms energy: -308.880547 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -73.510 flat angles P-C4'-P energy: -44.040 tors. eta vs tors. theta energy: -76.785 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: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -971.168120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.168120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.900176 (E_RNA) where: Base-Base interactions energy: -685.550 where: short stacking energy: -293.656 Base-Backbone interact. energy: -0.481 local terms energy: -286.869833 where: bonds (distance) C4'-P energy: -58.917 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -69.147 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -76.352 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1362.162475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.162475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.159127 (E_RNA) where: Base-Base interactions energy: -967.778 where: short stacking energy: -406.411 Base-Backbone interact. energy: -0.912 local terms energy: -394.468424 where: bonds (distance) C4'-P energy: -67.222 bonds (distance) P-C4' energy: -66.365 flat angles C4'-P-C4' energy: -78.890 flat angles P-C4'-P energy: -61.635 tors. eta vs tors. theta energy: -120.357 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1282.739090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.739090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.131758 (E_RNA) where: Base-Base interactions energy: -900.990 where: short stacking energy: -380.215 Base-Backbone interact. energy: 1.389 local terms energy: -383.530016 where: bonds (distance) C4'-P energy: -71.667 bonds (distance) P-C4' energy: -65.974 flat angles C4'-P-C4' energy: -82.843 flat angles P-C4'-P energy: -47.662 tors. eta vs tors. theta energy: -115.384 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1260.228221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.228221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.781698 (E_RNA) where: Base-Base interactions energy: -891.022 where: short stacking energy: -392.776 Base-Backbone interact. energy: -0.835 local terms energy: -368.924724 where: bonds (distance) C4'-P energy: -62.928 bonds (distance) P-C4' energy: -79.102 flat angles C4'-P-C4' energy: -74.640 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -113.439 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: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1224.127427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.127427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.969973 (E_RNA) where: Base-Base interactions energy: -855.703 where: short stacking energy: -375.511 Base-Backbone interact. energy: 1.581 local terms energy: -370.848481 where: bonds (distance) C4'-P energy: -71.927 bonds (distance) P-C4' energy: -61.053 flat angles C4'-P-C4' energy: -79.120 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -109.008 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1174.546015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.546015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.503792 (E_RNA) where: Base-Base interactions energy: -818.178 where: short stacking energy: -345.209 Base-Backbone interact. energy: 1.216 local terms energy: -358.542000 where: bonds (distance) C4'-P energy: -60.549 bonds (distance) P-C4' energy: -65.780 flat angles C4'-P-C4' energy: -76.627 flat angles P-C4'-P energy: -45.460 tors. eta vs tors. theta energy: -110.126 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: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1126.845436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.845436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.411993 (E_RNA) where: Base-Base interactions energy: -770.432 where: short stacking energy: -344.393 Base-Backbone interact. energy: 0.037 local terms energy: -357.017598 where: bonds (distance) C4'-P energy: -64.092 bonds (distance) P-C4' energy: -65.441 flat angles C4'-P-C4' energy: -66.484 flat angles P-C4'-P energy: -59.399 tors. eta vs tors. theta energy: -101.602 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1075.497393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.497393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.401035 (E_RNA) where: Base-Base interactions energy: -744.133 where: short stacking energy: -310.703 Base-Backbone interact. energy: -0.872 local terms energy: -331.396785 where: bonds (distance) C4'-P energy: -62.025 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -65.041 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -102.290 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1033.588414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.588414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.207437 (E_RNA) where: Base-Base interactions energy: -723.783 where: short stacking energy: -296.354 Base-Backbone interact. energy: -1.043 local terms energy: -311.381082 where: bonds (distance) C4'-P energy: -53.168 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -65.288 flat angles P-C4'-P energy: -50.206 tors. eta vs tors. theta energy: -84.241 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -990.488925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.488925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.000708 (E_RNA) where: Base-Base interactions energy: -678.193 where: short stacking energy: -290.650 Base-Backbone interact. energy: 1.147 local terms energy: -316.955035 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -70.468 flat angles C4'-P-C4' energy: -69.405 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -90.493 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -962.626138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.626138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.563851 (E_RNA) where: Base-Base interactions energy: -662.525 where: short stacking energy: -274.085 Base-Backbone interact. energy: -1.266 local terms energy: -299.772006 where: bonds (distance) C4'-P energy: -60.164 bonds (distance) P-C4' energy: -60.851 flat angles C4'-P-C4' energy: -70.843 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -72.230 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1356.322223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.322223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.715450 (E_RNA) where: Base-Base interactions energy: -958.256 where: short stacking energy: -399.573 Base-Backbone interact. energy: -1.608 local terms energy: -396.851211 where: bonds (distance) C4'-P energy: -67.163 bonds (distance) P-C4' energy: -73.451 flat angles C4'-P-C4' energy: -80.419 flat angles P-C4'-P energy: -53.549 tors. eta vs tors. theta energy: -122.269 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1280.822827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.822827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.727848 (E_RNA) where: Base-Base interactions energy: -889.059 where: short stacking energy: -383.472 Base-Backbone interact. energy: 0.738 local terms energy: -393.406837 where: bonds (distance) C4'-P energy: -72.851 bonds (distance) P-C4' energy: -62.517 flat angles C4'-P-C4' energy: -76.709 flat angles P-C4'-P energy: -59.904 tors. eta vs tors. theta energy: -121.425 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1230.839981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.839981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.707072 (E_RNA) where: Base-Base interactions energy: -855.778 where: short stacking energy: -365.992 Base-Backbone interact. energy: 1.889 local terms energy: -377.817962 where: bonds (distance) C4'-P energy: -73.930 bonds (distance) P-C4' energy: -55.704 flat angles C4'-P-C4' energy: -70.702 flat angles P-C4'-P energy: -61.885 tors. eta vs tors. theta energy: -115.596 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1238.215161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.215161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.568474 (E_RNA) where: Base-Base interactions energy: -872.321 where: short stacking energy: -355.924 Base-Backbone interact. energy: -0.161 local terms energy: -367.086963 where: bonds (distance) C4'-P energy: -72.169 bonds (distance) P-C4' energy: -61.412 flat angles C4'-P-C4' energy: -74.592 flat angles P-C4'-P energy: -51.390 tors. eta vs tors. theta energy: -107.525 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: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1228.638522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.638522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.132531 (E_RNA) where: Base-Base interactions energy: -855.488 where: short stacking energy: -382.043 Base-Backbone interact. energy: -1.075 local terms energy: -373.568852 where: bonds (distance) C4'-P energy: -61.584 bonds (distance) P-C4' energy: -69.129 flat angles C4'-P-C4' energy: -73.657 flat angles P-C4'-P energy: -51.146 tors. eta vs tors. theta energy: -118.052 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: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1109.562249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.562249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.876030 (E_RNA) where: Base-Base interactions energy: -783.527 where: short stacking energy: -343.664 Base-Backbone interact. energy: -2.407 local terms energy: -326.942201 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -61.386 flat angles C4'-P-C4' energy: -74.112 flat angles P-C4'-P energy: -45.793 tors. eta vs tors. theta energy: -92.452 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: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1104.492259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.492259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.123230 (E_RNA) where: Base-Base interactions energy: -773.622 where: short stacking energy: -337.207 Base-Backbone interact. energy: -0.686 local terms energy: -330.815101 where: bonds (distance) C4'-P energy: -54.850 bonds (distance) P-C4' energy: -66.043 flat angles C4'-P-C4' energy: -70.954 flat angles P-C4'-P energy: -46.044 tors. eta vs tors. theta energy: -92.925 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1026.312485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.312485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.197479 (E_RNA) where: Base-Base interactions energy: -698.550 where: short stacking energy: -291.684 Base-Backbone interact. energy: -0.866 local terms energy: -328.781605 where: bonds (distance) C4'-P energy: -70.281 bonds (distance) P-C4' energy: -65.239 flat angles C4'-P-C4' energy: -71.257 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -79.895 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: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -982.634444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.634444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.561160 (E_RNA) where: Base-Base interactions energy: -684.989 where: short stacking energy: -291.144 Base-Backbone interact. energy: -1.144 local terms energy: -297.428111 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -78.265 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -79.086 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: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -927.125833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.125833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.187709 (E_RNA) where: Base-Base interactions energy: -668.157 where: short stacking energy: -283.685 Base-Backbone interact. energy: -0.128 local terms energy: -259.902458 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -67.391 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1357.203305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.203305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.148221 (E_RNA) where: Base-Base interactions energy: -948.443 where: short stacking energy: -387.671 Base-Backbone interact. energy: -1.954 local terms energy: -407.751969 where: bonds (distance) C4'-P energy: -72.539 bonds (distance) P-C4' energy: -76.555 flat angles C4'-P-C4' energy: -81.692 flat angles P-C4'-P energy: -53.944 tors. eta vs tors. theta energy: -123.021 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1280.699345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.699345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.516059 (E_RNA) where: Base-Base interactions energy: -885.714 where: short stacking energy: -392.351 Base-Backbone interact. energy: -1.560 local terms energy: -394.242844 where: bonds (distance) C4'-P energy: -71.481 bonds (distance) P-C4' energy: -63.617 flat angles C4'-P-C4' energy: -77.497 flat angles P-C4'-P energy: -58.339 tors. eta vs tors. theta energy: -123.309 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: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1262.598972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.598972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.587307 (E_RNA) where: Base-Base interactions energy: -884.898 where: short stacking energy: -375.936 Base-Backbone interact. energy: -1.413 local terms energy: -377.275939 where: bonds (distance) C4'-P energy: -66.030 bonds (distance) P-C4' energy: -64.273 flat angles C4'-P-C4' energy: -79.577 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -120.156 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1255.998065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.998065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.015018 (E_RNA) where: Base-Base interactions energy: -884.008 where: short stacking energy: -364.883 Base-Backbone interact. energy: -0.640 local terms energy: -372.366983 where: bonds (distance) C4'-P energy: -65.315 bonds (distance) P-C4' energy: -70.526 flat angles C4'-P-C4' energy: -74.808 flat angles P-C4'-P energy: -45.901 tors. eta vs tors. theta energy: -115.816 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1207.855465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.855465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.420806 (E_RNA) where: Base-Base interactions energy: -844.128 where: short stacking energy: -379.208 Base-Backbone interact. energy: -1.334 local terms energy: -363.958587 where: bonds (distance) C4'-P energy: -69.368 bonds (distance) P-C4' energy: -64.936 flat angles C4'-P-C4' energy: -78.165 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -114.871 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: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1141.008456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.008456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.306102 (E_RNA) where: Base-Base interactions energy: -809.154 where: short stacking energy: -363.784 Base-Backbone interact. energy: -1.971 local terms energy: -334.181050 where: bonds (distance) C4'-P energy: -59.649 bonds (distance) P-C4' energy: -63.484 flat angles C4'-P-C4' energy: -80.349 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -96.480 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: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1087.198118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.198118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.083519 (E_RNA) where: Base-Base interactions energy: -772.475 where: short stacking energy: -325.522 Base-Backbone interact. energy: -0.894 local terms energy: -314.714746 where: bonds (distance) C4'-P energy: -52.733 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -66.201 flat angles P-C4'-P energy: -45.500 tors. eta vs tors. theta energy: -95.734 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1045.531884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.531884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.469101 (E_RNA) where: Base-Base interactions energy: -735.785 where: short stacking energy: -316.721 Base-Backbone interact. energy: -1.595 local terms energy: -309.089704 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -74.280 flat angles P-C4'-P energy: -44.424 tors. eta vs tors. theta energy: -87.578 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: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1004.428276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.428276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.565311 (E_RNA) where: Base-Base interactions energy: -693.596 where: short stacking energy: -293.703 Base-Backbone interact. energy: -0.574 local terms energy: -312.395320 where: bonds (distance) C4'-P energy: -62.599 bonds (distance) P-C4' energy: -67.383 flat angles C4'-P-C4' energy: -71.894 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -80.347 Dist. restrs. and SS energy: 2.137 (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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -930.768493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.768493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.456716 (E_RNA) where: Base-Base interactions energy: -641.646 where: short stacking energy: -273.066 Base-Backbone interact. energy: -0.611 local terms energy: -289.199587 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -66.059 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -80.856 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1360.727252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.727252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.703747 (E_RNA) where: Base-Base interactions energy: -961.021 where: short stacking energy: -396.075 Base-Backbone interact. energy: -0.525 local terms energy: -400.157749 where: bonds (distance) C4'-P energy: -66.953 bonds (distance) P-C4' energy: -66.876 flat angles C4'-P-C4' energy: -87.138 flat angles P-C4'-P energy: -57.643 tors. eta vs tors. theta energy: -121.547 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1276.132302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.132302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.484754 (E_RNA) where: Base-Base interactions energy: -892.840 where: short stacking energy: -399.713 Base-Backbone interact. energy: -1.732 local terms energy: -382.912801 where: bonds (distance) C4'-P energy: -66.896 bonds (distance) P-C4' energy: -67.308 flat angles C4'-P-C4' energy: -78.765 flat angles P-C4'-P energy: -52.051 tors. eta vs tors. theta energy: -117.893 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: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1276.640672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.640672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.094045 (E_RNA) where: Base-Base interactions energy: -891.061 where: short stacking energy: -375.897 Base-Backbone interact. energy: -1.864 local terms energy: -384.168965 where: bonds (distance) C4'-P energy: -64.249 bonds (distance) P-C4' energy: -66.958 flat angles C4'-P-C4' energy: -85.147 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -117.287 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1240.524191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.524191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.612614 (E_RNA) where: Base-Base interactions energy: -863.087 where: short stacking energy: -360.600 Base-Backbone interact. energy: -0.526 local terms energy: -377.999528 where: bonds (distance) C4'-P energy: -64.563 bonds (distance) P-C4' energy: -71.595 flat angles C4'-P-C4' energy: -76.632 flat angles P-C4'-P energy: -49.556 tors. eta vs tors. theta energy: -115.654 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: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1189.339608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.339608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.162576 (E_RNA) where: Base-Base interactions energy: -829.324 where: short stacking energy: -353.782 Base-Backbone interact. energy: 0.504 local terms energy: -361.341763 where: bonds (distance) C4'-P energy: -66.953 bonds (distance) P-C4' energy: -63.787 flat angles C4'-P-C4' energy: -72.362 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -113.629 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: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1119.768917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.768917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.868581 (E_RNA) where: Base-Base interactions energy: -777.946 where: short stacking energy: -346.134 Base-Backbone interact. energy: 1.415 local terms energy: -344.337269 where: bonds (distance) C4'-P energy: -59.239 bonds (distance) P-C4' energy: -64.780 flat angles C4'-P-C4' energy: -75.440 flat angles P-C4'-P energy: -43.788 tors. eta vs tors. theta energy: -101.090 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1103.645252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.645252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.521080 (E_RNA) where: Base-Base interactions energy: -774.693 where: short stacking energy: -333.647 Base-Backbone interact. energy: -0.067 local terms energy: -331.761449 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -77.538 flat angles P-C4'-P energy: -44.624 tors. eta vs tors. theta energy: -101.059 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1031.724754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.724754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.635683 (E_RNA) where: Base-Base interactions energy: -712.294 where: short stacking energy: -296.843 Base-Backbone interact. energy: -0.899 local terms energy: -320.442378 where: bonds (distance) C4'-P energy: -67.474 bonds (distance) P-C4' energy: -63.711 flat angles C4'-P-C4' energy: -70.688 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -85.118 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -969.650348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.650348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.264527 (E_RNA) where: Base-Base interactions energy: -660.728 where: short stacking energy: -274.235 Base-Backbone interact. energy: -0.689 local terms energy: -310.847963 where: bonds (distance) C4'-P energy: -65.328 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -69.172 flat angles P-C4'-P energy: -46.263 tors. eta vs tors. theta energy: -71.710 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -925.230311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.230311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.477446 (E_RNA) where: Base-Base interactions energy: -663.943 where: short stacking energy: -268.758 Base-Backbone interact. energy: 0.933 local terms energy: -264.467511 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -79.345 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1344.735523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.735523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.266052 (E_RNA) where: Base-Base interactions energy: -928.350 where: short stacking energy: -385.781 Base-Backbone interact. energy: 0.465 local terms energy: -417.380924 where: bonds (distance) C4'-P energy: -79.272 bonds (distance) P-C4' energy: -75.451 flat angles C4'-P-C4' energy: -88.296 flat angles P-C4'-P energy: -55.015 tors. eta vs tors. theta energy: -119.347 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: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1269.999118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.999118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.900367 (E_RNA) where: Base-Base interactions energy: -878.660 where: short stacking energy: -385.513 Base-Backbone interact. energy: -1.456 local terms energy: -390.784907 where: bonds (distance) C4'-P energy: -65.397 bonds (distance) P-C4' energy: -69.147 flat angles C4'-P-C4' energy: -79.942 flat angles P-C4'-P energy: -55.655 tors. eta vs tors. theta energy: -120.644 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1264.285558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.285558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.542281 (E_RNA) where: Base-Base interactions energy: -871.376 where: short stacking energy: -370.827 Base-Backbone interact. energy: -1.739 local terms energy: -392.427098 where: bonds (distance) C4'-P energy: -66.779 bonds (distance) P-C4' energy: -71.521 flat angles C4'-P-C4' energy: -81.569 flat angles P-C4'-P energy: -56.298 tors. eta vs tors. theta energy: -116.260 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: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1211.293609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.293609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.294937 (E_RNA) where: Base-Base interactions energy: -839.349 where: short stacking energy: -348.987 Base-Backbone interact. energy: -0.697 local terms energy: -372.249429 where: bonds (distance) C4'-P energy: -64.744 bonds (distance) P-C4' energy: -70.765 flat angles C4'-P-C4' energy: -84.219 flat angles P-C4'-P energy: -49.099 tors. eta vs tors. theta energy: -103.423 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: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1182.091240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.091240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.519819 (E_RNA) where: Base-Base interactions energy: -833.321 where: short stacking energy: -354.033 Base-Backbone interact. energy: -0.926 local terms energy: -348.273304 where: bonds (distance) C4'-P energy: -63.443 bonds (distance) P-C4' energy: -62.183 flat angles C4'-P-C4' energy: -73.738 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -103.312 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1114.039128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.039128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.747681 (E_RNA) where: Base-Base interactions energy: -760.159 where: short stacking energy: -342.079 Base-Backbone interact. energy: -0.829 local terms energy: -353.759581 where: bonds (distance) C4'-P energy: -64.388 bonds (distance) P-C4' energy: -59.516 flat angles C4'-P-C4' energy: -78.923 flat angles P-C4'-P energy: -50.953 tors. eta vs tors. theta energy: -99.980 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: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1089.416270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.416270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.450196 (E_RNA) where: Base-Base interactions energy: -771.483 where: short stacking energy: -326.108 Base-Backbone interact. energy: -0.328 local terms energy: -318.639007 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -60.860 flat angles C4'-P-C4' energy: -70.916 flat angles P-C4'-P energy: -46.525 tors. eta vs tors. theta energy: -89.417 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: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1012.531102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.531102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.960069 (E_RNA) where: Base-Base interactions energy: -697.261 where: short stacking energy: -306.179 Base-Backbone interact. energy: -1.997 local terms energy: -314.702837 where: bonds (distance) C4'-P energy: -62.697 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -45.915 tors. eta vs tors. theta energy: -97.226 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -960.534092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.534092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.962875 (E_RNA) where: Base-Base interactions energy: -678.775 where: short stacking energy: -271.411 Base-Backbone interact. energy: -0.610 local terms energy: -285.578566 where: bonds (distance) C4'-P energy: -59.575 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -62.866 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -70.184 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -926.491397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.491397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.193220 (E_RNA) where: Base-Base interactions energy: -641.260 where: short stacking energy: -250.007 Base-Backbone interact. energy: -0.772 local terms energy: -287.161386 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -64.989 flat angles C4'-P-C4' energy: -64.879 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -65.522 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: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1338.942424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.942424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.136606 (E_RNA) where: Base-Base interactions energy: -945.342 where: short stacking energy: -382.055 Base-Backbone interact. energy: 2.922 local terms energy: -396.716630 where: bonds (distance) C4'-P energy: -66.624 bonds (distance) P-C4' energy: -74.662 flat angles C4'-P-C4' energy: -81.367 flat angles P-C4'-P energy: -54.330 tors. eta vs tors. theta energy: -119.733 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1291.021567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.021567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.768205 (E_RNA) where: Base-Base interactions energy: -892.829 where: short stacking energy: -379.695 Base-Backbone interact. energy: -2.881 local terms energy: -397.059059 where: bonds (distance) C4'-P energy: -77.438 bonds (distance) P-C4' energy: -70.645 flat angles C4'-P-C4' energy: -80.700 flat angles P-C4'-P energy: -54.743 tors. eta vs tors. theta energy: -113.533 Dist. restrs. and SS energy: 1.747 (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: 61 Temperature: 1.000000 Total energy: -1252.983487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.983487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.180007 (E_RNA) where: Base-Base interactions energy: -882.780 where: short stacking energy: -389.387 Base-Backbone interact. energy: -0.238 local terms energy: -371.161197 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -69.088 flat angles C4'-P-C4' energy: -71.875 flat angles P-C4'-P energy: -54.556 tors. eta vs tors. theta energy: -117.248 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: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1223.686921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.686921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.168732 (E_RNA) where: Base-Base interactions energy: -857.677 where: short stacking energy: -372.747 Base-Backbone interact. energy: -1.631 local terms energy: -367.860889 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -82.280 flat angles P-C4'-P energy: -51.578 tors. eta vs tors. theta energy: -113.691 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1194.337906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.337906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.336783 (E_RNA) where: Base-Base interactions energy: -828.341 where: short stacking energy: -352.826 Base-Backbone interact. energy: -2.037 local terms energy: -364.958465 where: bonds (distance) C4'-P energy: -69.953 bonds (distance) P-C4' energy: -64.323 flat angles C4'-P-C4' energy: -77.957 flat angles P-C4'-P energy: -47.427 tors. eta vs tors. theta energy: -105.298 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1134.716070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.716070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.334962 (E_RNA) where: Base-Base interactions energy: -770.741 where: short stacking energy: -337.570 Base-Backbone interact. energy: -0.463 local terms energy: -365.130924 where: bonds (distance) C4'-P energy: -64.821 bonds (distance) P-C4' energy: -70.586 flat angles C4'-P-C4' energy: -84.970 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -102.670 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1076.973422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.973422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.872689 (E_RNA) where: Base-Base interactions energy: -735.275 where: short stacking energy: -318.018 Base-Backbone interact. energy: 0.511 local terms energy: -347.109126 where: bonds (distance) C4'-P energy: -67.844 bonds (distance) P-C4' energy: -64.017 flat angles C4'-P-C4' energy: -72.673 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -98.933 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1011.053516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.053516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.549736 (E_RNA) where: Base-Base interactions energy: -721.775 where: short stacking energy: -310.533 Base-Backbone interact. energy: -2.429 local terms energy: -287.346023 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -62.353 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -82.116 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: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -984.744843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.744843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.948010 (E_RNA) where: Base-Base interactions energy: -697.860 where: short stacking energy: -276.115 Base-Backbone interact. energy: -1.417 local terms energy: -286.670881 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -61.830 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -81.551 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: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -929.708021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.708021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.220594 (E_RNA) where: Base-Base interactions energy: -638.329 where: short stacking energy: -256.633 Base-Backbone interact. energy: -0.794 local terms energy: -292.098044 where: bonds (distance) C4'-P energy: -52.828 bonds (distance) P-C4' energy: -60.771 flat angles C4'-P-C4' energy: -64.413 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -72.683 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: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1341.310346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.310346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.088619 (E_RNA) where: Base-Base interactions energy: -939.094 where: short stacking energy: -388.956 Base-Backbone interact. energy: -0.498 local terms energy: -402.496493 where: bonds (distance) C4'-P energy: -71.526 bonds (distance) P-C4' energy: -82.352 flat angles C4'-P-C4' energy: -80.732 flat angles P-C4'-P energy: -49.416 tors. eta vs tors. theta energy: -118.471 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: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1301.431119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.431119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.347952 (E_RNA) where: Base-Base interactions energy: -908.244 where: short stacking energy: -378.455 Base-Backbone interact. energy: -0.839 local terms energy: -393.265159 where: bonds (distance) C4'-P energy: -72.357 bonds (distance) P-C4' energy: -71.271 flat angles C4'-P-C4' energy: -83.669 flat angles P-C4'-P energy: -47.406 tors. eta vs tors. theta energy: -118.562 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1243.627488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.627488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.870524 (E_RNA) where: Base-Base interactions energy: -856.859 where: short stacking energy: -361.012 Base-Backbone interact. energy: -1.239 local terms energy: -386.773354 where: bonds (distance) C4'-P energy: -67.694 bonds (distance) P-C4' energy: -70.812 flat angles C4'-P-C4' energy: -76.428 flat angles P-C4'-P energy: -58.450 tors. eta vs tors. theta energy: -113.390 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: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1221.844045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.844045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.198637 (E_RNA) where: Base-Base interactions energy: -839.967 where: short stacking energy: -366.543 Base-Backbone interact. energy: -1.093 local terms energy: -382.138907 where: bonds (distance) C4'-P energy: -66.551 bonds (distance) P-C4' energy: -66.743 flat angles C4'-P-C4' energy: -77.728 flat angles P-C4'-P energy: -52.936 tors. eta vs tors. theta energy: -118.181 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1198.265647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.265647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.196732 (E_RNA) where: Base-Base interactions energy: -824.460 where: short stacking energy: -335.236 Base-Backbone interact. energy: -2.233 local terms energy: -374.503437 where: bonds (distance) C4'-P energy: -59.625 bonds (distance) P-C4' energy: -71.911 flat angles C4'-P-C4' energy: -79.547 flat angles P-C4'-P energy: -53.282 tors. eta vs tors. theta energy: -110.138 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: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1104.629001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.629001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.367206 (E_RNA) where: Base-Base interactions energy: -767.689 where: short stacking energy: -331.769 Base-Backbone interact. energy: -0.840 local terms energy: -336.838147 where: bonds (distance) C4'-P energy: -52.239 bonds (distance) P-C4' energy: -58.997 flat angles C4'-P-C4' energy: -65.391 flat angles P-C4'-P energy: -56.491 tors. eta vs tors. theta energy: -103.720 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: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1076.435238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.435238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.416359 (E_RNA) where: Base-Base interactions energy: -736.216 where: short stacking energy: -312.296 Base-Backbone interact. energy: -1.279 local terms energy: -339.921857 where: bonds (distance) C4'-P energy: -58.600 bonds (distance) P-C4' energy: -64.618 flat angles C4'-P-C4' energy: -73.722 flat angles P-C4'-P energy: -55.579 tors. eta vs tors. theta energy: -87.403 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1007.821436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.821436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.984814 (E_RNA) where: Base-Base interactions energy: -724.717 where: short stacking energy: -294.829 Base-Backbone interact. energy: -2.091 local terms energy: -282.177638 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -69.935 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -70.942 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: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1017.784377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.784377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.572309 (E_RNA) where: Base-Base interactions energy: -712.224 where: short stacking energy: -307.061 Base-Backbone interact. energy: -2.783 local terms energy: -303.564976 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -79.773 flat angles P-C4'-P energy: -49.049 tors. eta vs tors. theta energy: -89.480 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -939.262152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.262152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.043865 (E_RNA) where: Base-Base interactions energy: -660.606 where: short stacking energy: -280.478 Base-Backbone interact. energy: -0.382 local terms energy: -280.056155 where: bonds (distance) C4'-P energy: -51.576 bonds (distance) P-C4' energy: -66.577 flat angles C4'-P-C4' energy: -60.604 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -74.313 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: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1322.701606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.701606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.959522 (E_RNA) where: Base-Base interactions energy: -934.284 where: short stacking energy: -394.089 Base-Backbone interact. energy: -2.012 local terms energy: -389.663750 where: bonds (distance) C4'-P energy: -65.674 bonds (distance) P-C4' energy: -70.048 flat angles C4'-P-C4' energy: -79.746 flat angles P-C4'-P energy: -55.596 tors. eta vs tors. theta energy: -118.600 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1298.710977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.710977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.486773 (E_RNA) where: Base-Base interactions energy: -909.196 where: short stacking energy: -372.310 Base-Backbone interact. energy: -0.683 local terms energy: -390.608316 where: bonds (distance) C4'-P energy: -73.504 bonds (distance) P-C4' energy: -65.055 flat angles C4'-P-C4' energy: -81.671 flat angles P-C4'-P energy: -52.140 tors. eta vs tors. theta energy: -118.240 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1263.905398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.905398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.422353 (E_RNA) where: Base-Base interactions energy: -883.584 where: short stacking energy: -389.256 Base-Backbone interact. energy: -0.175 local terms energy: -381.663699 where: bonds (distance) C4'-P energy: -69.728 bonds (distance) P-C4' energy: -71.321 flat angles C4'-P-C4' energy: -73.778 flat angles P-C4'-P energy: -52.199 tors. eta vs tors. theta energy: -114.638 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: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1226.534079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.534079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.737837 (E_RNA) where: Base-Base interactions energy: -861.820 where: short stacking energy: -361.124 Base-Backbone interact. energy: -0.304 local terms energy: -365.613500 where: bonds (distance) C4'-P energy: -58.854 bonds (distance) P-C4' energy: -71.121 flat angles C4'-P-C4' energy: -80.209 flat angles P-C4'-P energy: -48.032 tors. eta vs tors. theta energy: -107.397 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1184.709823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.709823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.704343 (E_RNA) where: Base-Base interactions energy: -819.465 where: short stacking energy: -346.462 Base-Backbone interact. energy: -1.399 local terms energy: -364.840720 where: bonds (distance) C4'-P energy: -69.805 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -75.214 flat angles P-C4'-P energy: -53.799 tors. eta vs tors. theta energy: -106.357 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: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1127.103227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.103227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.065678 (E_RNA) where: Base-Base interactions energy: -794.262 where: short stacking energy: -341.188 Base-Backbone interact. energy: 0.629 local terms energy: -334.432225 where: bonds (distance) C4'-P energy: -61.956 bonds (distance) P-C4' energy: -62.484 flat angles C4'-P-C4' energy: -69.178 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -101.010 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: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1120.318555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.318555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.554127 (E_RNA) where: Base-Base interactions energy: -776.207 where: short stacking energy: -322.036 Base-Backbone interact. energy: -1.351 local terms energy: -343.996180 where: bonds (distance) C4'-P energy: -68.556 bonds (distance) P-C4' energy: -68.258 flat angles C4'-P-C4' energy: -74.104 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -97.001 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1023.507693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.507693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.769930 (E_RNA) where: Base-Base interactions energy: -701.672 where: short stacking energy: -295.468 Base-Backbone interact. energy: -1.354 local terms energy: -321.744009 where: bonds (distance) C4'-P energy: -62.376 bonds (distance) P-C4' energy: -63.235 flat angles C4'-P-C4' energy: -67.702 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -85.855 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -978.587613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.587613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.495581 (E_RNA) where: Base-Base interactions energy: -707.172 where: short stacking energy: -295.348 Base-Backbone interact. energy: 4.374 local terms energy: -276.697314 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -68.679 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -81.922 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: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -950.145212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.145212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.580621 (E_RNA) where: Base-Base interactions energy: -677.032 where: short stacking energy: -277.944 Base-Backbone interact. energy: -0.376 local terms energy: -273.172465 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -74.000 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1335.919243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.919243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.910319 (E_RNA) where: Base-Base interactions energy: -945.803 where: short stacking energy: -396.418 Base-Backbone interact. energy: -1.594 local terms energy: -389.513539 where: bonds (distance) C4'-P energy: -64.184 bonds (distance) P-C4' energy: -73.917 flat angles C4'-P-C4' energy: -83.590 flat angles P-C4'-P energy: -52.903 tors. eta vs tors. theta energy: -114.920 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1297.416823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.416823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.264694 (E_RNA) where: Base-Base interactions energy: -910.156 where: short stacking energy: -386.083 Base-Backbone interact. energy: -0.123 local terms energy: -388.986447 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -66.165 flat angles C4'-P-C4' energy: -85.399 flat angles P-C4'-P energy: -57.261 tors. eta vs tors. theta energy: -116.797 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1259.368075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.368075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.515070 (E_RNA) where: Base-Base interactions energy: -864.949 where: short stacking energy: -361.201 Base-Backbone interact. energy: -0.475 local terms energy: -395.091511 where: bonds (distance) C4'-P energy: -71.839 bonds (distance) P-C4' energy: -73.906 flat angles C4'-P-C4' energy: -83.162 flat angles P-C4'-P energy: -48.841 tors. eta vs tors. theta energy: -117.343 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: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1213.955803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.955803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.359007 (E_RNA) where: Base-Base interactions energy: -854.637 where: short stacking energy: -355.501 Base-Backbone interact. energy: -0.465 local terms energy: -359.257120 where: bonds (distance) C4'-P energy: -61.683 bonds (distance) P-C4' energy: -61.618 flat angles C4'-P-C4' energy: -72.113 flat angles P-C4'-P energy: -58.792 tors. eta vs tors. theta energy: -105.052 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1179.442010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.442010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.884872 (E_RNA) where: Base-Base interactions energy: -828.387 where: short stacking energy: -346.412 Base-Backbone interact. energy: -1.837 local terms energy: -350.661357 where: bonds (distance) C4'-P energy: -58.219 bonds (distance) P-C4' energy: -59.950 flat angles C4'-P-C4' energy: -71.027 flat angles P-C4'-P energy: -49.877 tors. eta vs tors. theta energy: -111.589 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: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1137.635500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.635500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.910658 (E_RNA) where: Base-Base interactions energy: -798.527 where: short stacking energy: -340.763 Base-Backbone interact. energy: -0.431 local terms energy: -339.952733 where: bonds (distance) C4'-P energy: -63.377 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -72.847 flat angles P-C4'-P energy: -51.968 tors. eta vs tors. theta energy: -98.123 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: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1135.917798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.917798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.016815 (E_RNA) where: Base-Base interactions energy: -802.649 where: short stacking energy: -333.324 Base-Backbone interact. energy: -0.719 local terms energy: -333.649113 where: bonds (distance) C4'-P energy: -66.353 bonds (distance) P-C4' energy: -60.944 flat angles C4'-P-C4' energy: -63.888 flat angles P-C4'-P energy: -44.353 tors. eta vs tors. theta energy: -98.110 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1045.959246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.959246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.172773 (E_RNA) where: Base-Base interactions energy: -727.215 where: short stacking energy: -313.472 Base-Backbone interact. energy: -0.546 local terms energy: -319.411743 where: bonds (distance) C4'-P energy: -61.279 bonds (distance) P-C4' energy: -59.194 flat angles C4'-P-C4' energy: -68.209 flat angles P-C4'-P energy: -46.224 tors. eta vs tors. theta energy: -84.505 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: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -959.309371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.309371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.858474 (E_RNA) where: Base-Base interactions energy: -664.153 where: short stacking energy: -266.165 Base-Backbone interact. energy: -0.829 local terms energy: -295.876467 where: bonds (distance) C4'-P energy: -61.862 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -70.200 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -938.598835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.598835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.572788 (E_RNA) where: Base-Base interactions energy: -664.165 where: short stacking energy: -276.483 Base-Backbone interact. energy: 0.283 local terms energy: -275.690343 where: bonds (distance) C4'-P energy: -63.113 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -80.904 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: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1344.071538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.071538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.968606 (E_RNA) where: Base-Base interactions energy: -941.694 where: short stacking energy: -393.653 Base-Backbone interact. energy: -2.008 local terms energy: -401.266973 where: bonds (distance) C4'-P energy: -73.591 bonds (distance) P-C4' energy: -69.814 flat angles C4'-P-C4' energy: -78.043 flat angles P-C4'-P energy: -57.431 tors. eta vs tors. theta energy: -122.388 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1294.097427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.097427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.078245 (E_RNA) where: Base-Base interactions energy: -919.677 where: short stacking energy: -390.511 Base-Backbone interact. energy: -0.831 local terms energy: -374.570115 where: bonds (distance) C4'-P energy: -61.228 bonds (distance) P-C4' energy: -69.732 flat angles C4'-P-C4' energy: -73.516 flat angles P-C4'-P energy: -54.967 tors. eta vs tors. theta energy: -115.127 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1274.219574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.219574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.335841 (E_RNA) where: Base-Base interactions energy: -913.668 where: short stacking energy: -384.149 Base-Backbone interact. energy: -0.599 local terms energy: -361.069624 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -63.784 flat angles C4'-P-C4' energy: -78.709 flat angles P-C4'-P energy: -43.518 tors. eta vs tors. theta energy: -121.175 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: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1225.535477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.535477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.264087 (E_RNA) where: Base-Base interactions energy: -858.788 where: short stacking energy: -364.909 Base-Backbone interact. energy: -0.532 local terms energy: -366.944645 where: bonds (distance) C4'-P energy: -58.819 bonds (distance) P-C4' energy: -62.446 flat angles C4'-P-C4' energy: -80.648 flat angles P-C4'-P energy: -54.958 tors. eta vs tors. theta energy: -110.075 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: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1209.027383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.027383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.795038 (E_RNA) where: Base-Base interactions energy: -862.348 where: short stacking energy: -377.192 Base-Backbone interact. energy: 1.323 local terms energy: -350.769762 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -57.372 flat angles C4'-P-C4' energy: -78.039 flat angles P-C4'-P energy: -51.915 tors. eta vs tors. theta energy: -114.051 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: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1140.620047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.620047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.840564 (E_RNA) where: Base-Base interactions energy: -793.424 where: short stacking energy: -340.560 Base-Backbone interact. energy: 1.023 local terms energy: -348.439079 where: bonds (distance) C4'-P energy: -59.158 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -80.423 flat angles P-C4'-P energy: -55.438 tors. eta vs tors. theta energy: -99.302 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1117.317739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.317739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.542955 (E_RNA) where: Base-Base interactions energy: -779.591 where: short stacking energy: -317.532 Base-Backbone interact. energy: -2.078 local terms energy: -336.874066 where: bonds (distance) C4'-P energy: -62.079 bonds (distance) P-C4' energy: -66.612 flat angles C4'-P-C4' energy: -71.855 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -94.068 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: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1025.734770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.734770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.863637 (E_RNA) where: Base-Base interactions energy: -724.082 where: short stacking energy: -294.786 Base-Backbone interact. energy: -0.405 local terms energy: -302.376472 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -77.905 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -81.717 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -970.889829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.889829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.414883 (E_RNA) where: Base-Base interactions energy: -671.658 where: short stacking energy: -272.065 Base-Backbone interact. energy: -1.821 local terms energy: -297.936150 where: bonds (distance) C4'-P energy: -62.498 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -62.114 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -81.605 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -931.399252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.399252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.970969 (E_RNA) where: Base-Base interactions energy: -692.975 where: short stacking energy: -277.474 Base-Backbone interact. energy: -0.496 local terms energy: -238.500080 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -67.531 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: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1339.646336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.646336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.261497 (E_RNA) where: Base-Base interactions energy: -942.662 where: short stacking energy: -401.753 Base-Backbone interact. energy: 0.835 local terms energy: -398.434007 where: bonds (distance) C4'-P energy: -67.557 bonds (distance) P-C4' energy: -65.828 flat angles C4'-P-C4' energy: -85.783 flat angles P-C4'-P energy: -56.459 tors. eta vs tors. theta energy: -122.807 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1279.177422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.177422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.875378 (E_RNA) where: Base-Base interactions energy: -895.682 where: short stacking energy: -384.374 Base-Backbone interact. energy: -0.105 local terms energy: -384.088323 where: bonds (distance) C4'-P energy: -67.345 bonds (distance) P-C4' energy: -69.937 flat angles C4'-P-C4' energy: -77.625 flat angles P-C4'-P energy: -51.848 tors. eta vs tors. theta energy: -117.332 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: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1280.782709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.782709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.313013 (E_RNA) where: Base-Base interactions energy: -900.705 where: short stacking energy: -384.459 Base-Backbone interact. energy: -1.567 local terms energy: -380.040468 where: bonds (distance) C4'-P energy: -62.451 bonds (distance) P-C4' energy: -69.348 flat angles C4'-P-C4' energy: -77.145 flat angles P-C4'-P energy: -46.719 tors. eta vs tors. theta energy: -124.378 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: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1224.510801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.510801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.991023 (E_RNA) where: Base-Base interactions energy: -884.970 where: short stacking energy: -358.061 Base-Backbone interact. energy: 0.845 local terms energy: -340.865784 where: bonds (distance) C4'-P energy: -57.623 bonds (distance) P-C4' energy: -69.734 flat angles C4'-P-C4' energy: -71.385 flat angles P-C4'-P energy: -46.773 tors. eta vs tors. theta energy: -95.352 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1185.461104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.461104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.339240 (E_RNA) where: Base-Base interactions energy: -835.945 where: short stacking energy: -356.840 Base-Backbone interact. energy: -1.975 local terms energy: -348.418401 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -81.306 flat angles P-C4'-P energy: -50.103 tors. eta vs tors. theta energy: -106.685 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1140.333118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.333118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.514008 (E_RNA) where: Base-Base interactions energy: -772.011 where: short stacking energy: -338.378 Base-Backbone interact. energy: -0.442 local terms energy: -369.061114 where: bonds (distance) C4'-P energy: -74.079 bonds (distance) P-C4' energy: -65.121 flat angles C4'-P-C4' energy: -68.748 flat angles P-C4'-P energy: -51.125 tors. eta vs tors. theta energy: -109.987 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: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1106.180257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.180257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.265981 (E_RNA) where: Base-Base interactions energy: -767.951 where: short stacking energy: -323.046 Base-Backbone interact. energy: -0.858 local terms energy: -338.457113 where: bonds (distance) C4'-P energy: -65.825 bonds (distance) P-C4' energy: -57.815 flat angles C4'-P-C4' energy: -68.464 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -103.875 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: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1068.539306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.539306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.529642 (E_RNA) where: Base-Base interactions energy: -740.351 where: short stacking energy: -305.388 Base-Backbone interact. energy: -1.289 local terms energy: -327.889031 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -63.482 flat angles C4'-P-C4' energy: -71.857 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -91.348 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: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -962.149466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.149466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.986920 (E_RNA) where: Base-Base interactions energy: -661.684 where: short stacking energy: -287.944 Base-Backbone interact. energy: -1.950 local terms energy: -299.353564 where: bonds (distance) C4'-P energy: -58.993 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -64.138 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -75.945 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -963.450262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.450262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.436373 (E_RNA) where: Base-Base interactions energy: -673.425 where: short stacking energy: -292.758 Base-Backbone interact. energy: -0.354 local terms energy: -290.657512 where: bonds (distance) C4'-P energy: -53.465 bonds (distance) P-C4' energy: -60.807 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -83.404 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: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1357.488009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.488009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.282902 (E_RNA) where: Base-Base interactions energy: -944.038 where: short stacking energy: -405.034 Base-Backbone interact. energy: -1.212 local terms energy: -414.033514 where: bonds (distance) C4'-P energy: -82.744 bonds (distance) P-C4' energy: -78.284 flat angles C4'-P-C4' energy: -82.913 flat angles P-C4'-P energy: -51.167 tors. eta vs tors. theta energy: -118.924 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: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1269.607590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.607590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.390415 (E_RNA) where: Base-Base interactions energy: -881.086 where: short stacking energy: -379.386 Base-Backbone interact. energy: -0.065 local terms energy: -389.240008 where: bonds (distance) C4'-P energy: -65.656 bonds (distance) P-C4' energy: -69.257 flat angles C4'-P-C4' energy: -79.325 flat angles P-C4'-P energy: -60.908 tors. eta vs tors. theta energy: -114.094 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1243.790511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.790511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.148542 (E_RNA) where: Base-Base interactions energy: -861.246 where: short stacking energy: -375.088 Base-Backbone interact. energy: -1.083 local terms energy: -382.819580 where: bonds (distance) C4'-P energy: -72.776 bonds (distance) P-C4' energy: -58.472 flat angles C4'-P-C4' energy: -80.151 flat angles P-C4'-P energy: -60.894 tors. eta vs tors. theta energy: -110.526 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1237.239314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.239314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.881088 (E_RNA) where: Base-Base interactions energy: -868.863 where: short stacking energy: -357.650 Base-Backbone interact. energy: 1.297 local terms energy: -370.314577 where: bonds (distance) C4'-P energy: -61.282 bonds (distance) P-C4' energy: -74.872 flat angles C4'-P-C4' energy: -74.157 flat angles P-C4'-P energy: -53.109 tors. eta vs tors. theta energy: -106.896 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: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1164.905331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.905331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.662671 (E_RNA) where: Base-Base interactions energy: -823.425 where: short stacking energy: -334.742 Base-Backbone interact. energy: 2.319 local terms energy: -344.556707 where: bonds (distance) C4'-P energy: -72.782 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -73.073 flat angles P-C4'-P energy: -48.415 tors. eta vs tors. theta energy: -101.255 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: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1162.250058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.250058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.676503 (E_RNA) where: Base-Base interactions energy: -807.886 where: short stacking energy: -350.001 Base-Backbone interact. energy: -1.344 local terms energy: -354.446404 where: bonds (distance) C4'-P energy: -60.932 bonds (distance) P-C4' energy: -64.728 flat angles C4'-P-C4' energy: -75.430 flat angles P-C4'-P energy: -49.932 tors. eta vs tors. theta energy: -103.424 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: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1083.188205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.188205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.430831 (E_RNA) where: Base-Base interactions energy: -766.267 where: short stacking energy: -326.795 Base-Backbone interact. energy: -0.990 local terms energy: -317.174116 where: bonds (distance) C4'-P energy: -57.652 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -71.884 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -93.053 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: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1067.495240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.495240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.326321 (E_RNA) where: Base-Base interactions energy: -756.426 where: short stacking energy: -313.200 Base-Backbone interact. energy: 1.439 local terms energy: -314.339204 where: bonds (distance) C4'-P energy: -62.192 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -68.638 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -92.498 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: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -972.077264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.077264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.682095 (E_RNA) where: Base-Base interactions energy: -665.293 where: short stacking energy: -283.727 Base-Backbone interact. energy: 0.043 local terms energy: -307.432115 where: bonds (distance) C4'-P energy: -71.005 bonds (distance) P-C4' energy: -61.351 flat angles C4'-P-C4' energy: -63.359 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -69.102 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: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -961.620019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.620019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.260396 (E_RNA) where: Base-Base interactions energy: -671.666 where: short stacking energy: -291.860 Base-Backbone interact. energy: -0.781 local terms energy: -289.813677 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -75.255 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -76.325 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1351.865686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.865686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.442451 (E_RNA) where: Base-Base interactions energy: -942.253 where: short stacking energy: -386.065 Base-Backbone interact. energy: -0.110 local terms energy: -410.078889 where: bonds (distance) C4'-P energy: -72.578 bonds (distance) P-C4' energy: -67.377 flat angles C4'-P-C4' energy: -84.152 flat angles P-C4'-P energy: -62.844 tors. eta vs tors. theta energy: -123.128 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1267.137387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.137387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.796215 (E_RNA) where: Base-Base interactions energy: -899.917 where: short stacking energy: -371.397 Base-Backbone interact. energy: -0.519 local terms energy: -368.360536 where: bonds (distance) C4'-P energy: -71.180 bonds (distance) P-C4' energy: -66.706 flat angles C4'-P-C4' energy: -69.024 flat angles P-C4'-P energy: -51.709 tors. eta vs tors. theta energy: -109.741 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1244.417762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.417762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.762699 (E_RNA) where: Base-Base interactions energy: -850.470 where: short stacking energy: -386.040 Base-Backbone interact. energy: 0.088 local terms energy: -395.381279 where: bonds (distance) C4'-P energy: -75.366 bonds (distance) P-C4' energy: -71.488 flat angles C4'-P-C4' energy: -79.975 flat angles P-C4'-P energy: -51.438 tors. eta vs tors. theta energy: -117.114 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: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1224.959025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.959025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.533249 (E_RNA) where: Base-Base interactions energy: -856.681 where: short stacking energy: -354.012 Base-Backbone interact. energy: -0.855 local terms energy: -368.997608 where: bonds (distance) C4'-P energy: -62.882 bonds (distance) P-C4' energy: -64.884 flat angles C4'-P-C4' energy: -80.323 flat angles P-C4'-P energy: -47.106 tors. eta vs tors. theta energy: -113.802 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: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1190.729777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.729777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.457017 (E_RNA) where: Base-Base interactions energy: -835.823 where: short stacking energy: -350.768 Base-Backbone interact. energy: -0.117 local terms energy: -355.516264 where: bonds (distance) C4'-P energy: -56.269 bonds (distance) P-C4' energy: -65.297 flat angles C4'-P-C4' energy: -77.282 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -110.518 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1161.075973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.075973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.103362 (E_RNA) where: Base-Base interactions energy: -825.532 where: short stacking energy: -363.819 Base-Backbone interact. energy: -1.432 local terms energy: -335.138559 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -58.202 flat angles C4'-P-C4' energy: -79.750 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -107.482 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: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1094.956823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.956823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.728275 (E_RNA) where: Base-Base interactions energy: -760.076 where: short stacking energy: -338.034 Base-Backbone interact. energy: 0.943 local terms energy: -336.595148 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -73.591 flat angles P-C4'-P energy: -51.804 tors. eta vs tors. theta energy: -103.667 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1033.491399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.491399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.474801 (E_RNA) where: Base-Base interactions energy: -721.863 where: short stacking energy: -305.477 Base-Backbone interact. energy: -1.244 local terms energy: -312.367720 where: bonds (distance) C4'-P energy: -61.675 bonds (distance) P-C4' energy: -56.991 flat angles C4'-P-C4' energy: -71.453 flat angles P-C4'-P energy: -43.149 tors. eta vs tors. theta energy: -79.099 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -949.630481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.630481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.710834 (E_RNA) where: Base-Base interactions energy: -658.415 where: short stacking energy: -255.458 Base-Backbone interact. energy: -0.699 local terms energy: -291.596760 where: bonds (distance) C4'-P energy: -62.807 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -45.526 tors. eta vs tors. theta energy: -72.946 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -950.631878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.631878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.685732 (E_RNA) where: Base-Base interactions energy: -662.154 where: short stacking energy: -276.081 Base-Backbone interact. energy: -0.647 local terms energy: -288.884126 where: bonds (distance) C4'-P energy: -69.871 bonds (distance) P-C4' energy: -60.345 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -70.463 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1353.897726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.897726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.889644 (E_RNA) where: Base-Base interactions energy: -947.272 where: short stacking energy: -405.671 Base-Backbone interact. energy: -1.914 local terms energy: -405.703674 where: bonds (distance) C4'-P energy: -69.622 bonds (distance) P-C4' energy: -73.614 flat angles C4'-P-C4' energy: -77.797 flat angles P-C4'-P energy: -61.186 tors. eta vs tors. theta energy: -123.484 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1281.902580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.902580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.352820 (E_RNA) where: Base-Base interactions energy: -908.529 where: short stacking energy: -383.214 Base-Backbone interact. energy: -0.918 local terms energy: -373.905928 where: bonds (distance) C4'-P energy: -66.314 bonds (distance) P-C4' energy: -66.793 flat angles C4'-P-C4' energy: -79.521 flat angles P-C4'-P energy: -49.051 tors. eta vs tors. theta energy: -112.227 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1275.256743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.256743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.183470 (E_RNA) where: Base-Base interactions energy: -883.027 where: short stacking energy: -376.865 Base-Backbone interact. energy: -1.171 local terms energy: -391.985192 where: bonds (distance) C4'-P energy: -69.325 bonds (distance) P-C4' energy: -73.633 flat angles C4'-P-C4' energy: -77.952 flat angles P-C4'-P energy: -53.386 tors. eta vs tors. theta energy: -117.689 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1245.344993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.344993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.176149 (E_RNA) where: Base-Base interactions energy: -841.402 where: short stacking energy: -388.408 Base-Backbone interact. energy: -1.036 local terms energy: -403.737953 where: bonds (distance) C4'-P energy: -66.158 bonds (distance) P-C4' energy: -83.445 flat angles C4'-P-C4' energy: -80.552 flat angles P-C4'-P energy: -58.624 tors. eta vs tors. theta energy: -114.959 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1190.252186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.252186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.150517 (E_RNA) where: Base-Base interactions energy: -842.509 where: short stacking energy: -338.245 Base-Backbone interact. energy: -1.055 local terms energy: -348.586645 where: bonds (distance) C4'-P energy: -64.057 bonds (distance) P-C4' energy: -58.276 flat angles C4'-P-C4' energy: -78.544 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -103.010 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: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1155.127844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.127844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.952653 (E_RNA) where: Base-Base interactions energy: -807.644 where: short stacking energy: -342.724 Base-Backbone interact. energy: -1.448 local terms energy: -347.860820 where: bonds (distance) C4'-P energy: -66.281 bonds (distance) P-C4' energy: -62.718 flat angles C4'-P-C4' energy: -69.534 flat angles P-C4'-P energy: -48.552 tors. eta vs tors. theta energy: -100.776 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1071.994035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.994035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.454735 (E_RNA) where: Base-Base interactions energy: -737.556 where: short stacking energy: -295.168 Base-Backbone interact. energy: 0.021 local terms energy: -334.920252 where: bonds (distance) C4'-P energy: -66.985 bonds (distance) P-C4' energy: -69.951 flat angles C4'-P-C4' energy: -72.436 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -84.256 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1050.652766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.652766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.144089 (E_RNA) where: Base-Base interactions energy: -728.118 where: short stacking energy: -306.280 Base-Backbone interact. energy: -1.501 local terms energy: -322.524715 where: bonds (distance) C4'-P energy: -60.856 bonds (distance) P-C4' energy: -63.952 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -45.093 tors. eta vs tors. theta energy: -90.670 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -985.796000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.796000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.060360 (E_RNA) where: Base-Base interactions energy: -680.425 where: short stacking energy: -275.058 Base-Backbone interact. energy: -1.488 local terms energy: -305.147853 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -80.588 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -76.182 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: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -968.056978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.056978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.921042 (E_RNA) where: Base-Base interactions energy: -676.530 where: short stacking energy: -284.335 Base-Backbone interact. energy: -0.775 local terms energy: -291.615985 where: bonds (distance) C4'-P energy: -58.378 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -78.684 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1362.057949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.057949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.919822 (E_RNA) where: Base-Base interactions energy: -977.188 where: short stacking energy: -408.062 Base-Backbone interact. energy: -1.515 local terms energy: -387.216780 where: bonds (distance) C4'-P energy: -63.864 bonds (distance) P-C4' energy: -75.231 flat angles C4'-P-C4' energy: -81.501 flat angles P-C4'-P energy: -47.228 tors. eta vs tors. theta energy: -119.394 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1288.253973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.253973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.852552 (E_RNA) where: Base-Base interactions energy: -905.332 where: short stacking energy: -377.253 Base-Backbone interact. energy: 3.668 local terms energy: -388.188905 where: bonds (distance) C4'-P energy: -79.121 bonds (distance) P-C4' energy: -63.430 flat angles C4'-P-C4' energy: -80.682 flat angles P-C4'-P energy: -55.479 tors. eta vs tors. theta energy: -109.477 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: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1258.202958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.202958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.633256 (E_RNA) where: Base-Base interactions energy: -875.339 where: short stacking energy: -358.095 Base-Backbone interact. energy: 2.027 local terms energy: -385.320939 where: bonds (distance) C4'-P energy: -67.073 bonds (distance) P-C4' energy: -68.139 flat angles C4'-P-C4' energy: -79.851 flat angles P-C4'-P energy: -57.295 tors. eta vs tors. theta energy: -112.963 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: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1243.009792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.009792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.669617 (E_RNA) where: Base-Base interactions energy: -861.260 where: short stacking energy: -380.722 Base-Backbone interact. energy: -1.289 local terms energy: -381.120173 where: bonds (distance) C4'-P energy: -67.420 bonds (distance) P-C4' energy: -72.462 flat angles C4'-P-C4' energy: -83.155 flat angles P-C4'-P energy: -45.961 tors. eta vs tors. theta energy: -112.122 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1213.363028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.363028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.677234 (E_RNA) where: Base-Base interactions energy: -865.542 where: short stacking energy: -343.460 Base-Backbone interact. energy: -3.219 local terms energy: -345.915513 where: bonds (distance) C4'-P energy: -57.702 bonds (distance) P-C4' energy: -62.693 flat angles C4'-P-C4' energy: -63.263 flat angles P-C4'-P energy: -51.235 tors. eta vs tors. theta energy: -111.022 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: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1170.384019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.384019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.716565 (E_RNA) where: Base-Base interactions energy: -796.091 where: short stacking energy: -342.561 Base-Backbone interact. energy: -0.350 local terms energy: -374.275831 where: bonds (distance) C4'-P energy: -66.827 bonds (distance) P-C4' energy: -72.280 flat angles C4'-P-C4' energy: -70.663 flat angles P-C4'-P energy: -57.413 tors. eta vs tors. theta energy: -107.092 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: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1161.136519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.136519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.704052 (E_RNA) where: Base-Base interactions energy: -823.369 where: short stacking energy: -342.110 Base-Backbone interact. energy: -0.270 local terms energy: -338.064641 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -60.831 flat angles C4'-P-C4' energy: -74.551 flat angles P-C4'-P energy: -45.804 tors. eta vs tors. theta energy: -109.022 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1065.273292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.273292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.630345 (E_RNA) where: Base-Base interactions energy: -741.645 where: short stacking energy: -298.059 Base-Backbone interact. energy: -0.626 local terms energy: -324.359195 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -62.890 flat angles C4'-P-C4' energy: -67.213 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -95.066 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -953.511172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.511172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.225901 (E_RNA) where: Base-Base interactions energy: -654.964 where: short stacking energy: -280.836 Base-Backbone interact. energy: -0.873 local terms energy: -300.389260 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -64.334 flat angles C4'-P-C4' energy: -66.390 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -80.866 Dist. restrs. and SS energy: 2.715 (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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -922.516137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.516137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.535340 (E_RNA) where: Base-Base interactions energy: -635.504 where: short stacking energy: -272.247 Base-Backbone interact. energy: -0.510 local terms energy: -287.520929 where: bonds (distance) C4'-P energy: -58.035 bonds (distance) P-C4' energy: -68.253 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -74.559 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1359.816333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.816333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.823367 (E_RNA) where: Base-Base interactions energy: -945.039 where: short stacking energy: -395.719 Base-Backbone interact. energy: -1.861 local terms energy: -415.922804 where: bonds (distance) C4'-P energy: -67.785 bonds (distance) P-C4' energy: -73.043 flat angles C4'-P-C4' energy: -83.002 flat angles P-C4'-P energy: -65.047 tors. eta vs tors. theta energy: -127.046 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: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1284.316189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.316189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.948619 (E_RNA) where: Base-Base interactions energy: -891.860 where: short stacking energy: -393.679 Base-Backbone interact. energy: -0.401 local terms energy: -393.688071 where: bonds (distance) C4'-P energy: -70.558 bonds (distance) P-C4' energy: -66.524 flat angles C4'-P-C4' energy: -80.201 flat angles P-C4'-P energy: -47.817 tors. eta vs tors. theta energy: -128.588 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: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1263.771360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.771360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.431418 (E_RNA) where: Base-Base interactions energy: -882.779 where: short stacking energy: -378.994 Base-Backbone interact. energy: -2.105 local terms energy: -379.547364 where: bonds (distance) C4'-P energy: -71.319 bonds (distance) P-C4' energy: -66.214 flat angles C4'-P-C4' energy: -71.969 flat angles P-C4'-P energy: -48.480 tors. eta vs tors. theta energy: -121.566 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: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1244.963938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.963938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.466821 (E_RNA) where: Base-Base interactions energy: -863.593 where: short stacking energy: -352.986 Base-Backbone interact. energy: -1.131 local terms energy: -380.742696 where: bonds (distance) C4'-P energy: -72.262 bonds (distance) P-C4' energy: -64.992 flat angles C4'-P-C4' energy: -78.611 flat angles P-C4'-P energy: -54.472 tors. eta vs tors. theta energy: -110.407 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1202.434795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.434795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.910999 (E_RNA) where: Base-Base interactions energy: -837.671 where: short stacking energy: -364.758 Base-Backbone interact. energy: -0.240 local terms energy: -365.999662 where: bonds (distance) C4'-P energy: -61.722 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -79.909 flat angles P-C4'-P energy: -51.007 tors. eta vs tors. theta energy: -119.534 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: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1156.490681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.490681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.291161 (E_RNA) where: Base-Base interactions energy: -814.326 where: short stacking energy: -341.882 Base-Backbone interact. energy: -0.837 local terms energy: -342.127953 where: bonds (distance) C4'-P energy: -57.918 bonds (distance) P-C4' energy: -69.579 flat angles C4'-P-C4' energy: -78.997 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -96.956 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: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1153.604553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.604553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.975381 (E_RNA) where: Base-Base interactions energy: -807.474 where: short stacking energy: -355.007 Base-Backbone interact. energy: -2.972 local terms energy: -343.529709 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -63.741 flat angles C4'-P-C4' energy: -75.676 flat angles P-C4'-P energy: -44.905 tors. eta vs tors. theta energy: -104.242 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: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1045.130403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.130403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.785393 (E_RNA) where: Base-Base interactions energy: -732.530 where: short stacking energy: -300.326 Base-Backbone interact. energy: -0.978 local terms energy: -312.277484 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -72.375 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -89.124 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: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -960.816307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.816307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.002778 (E_RNA) where: Base-Base interactions energy: -667.997 where: short stacking energy: -273.848 Base-Backbone interact. energy: -1.335 local terms energy: -293.671045 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -76.085 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -73.459 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -934.078488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.078488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.924002 (E_RNA) where: Base-Base interactions energy: -644.419 where: short stacking energy: -254.800 Base-Backbone interact. energy: -0.182 local terms energy: -290.322603 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -74.244 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -74.693 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: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1347.843845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.843845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.489909 (E_RNA) where: Base-Base interactions energy: -944.553 where: short stacking energy: -410.267 Base-Backbone interact. energy: -1.607 local terms energy: -403.329876 where: bonds (distance) C4'-P energy: -64.171 bonds (distance) P-C4' energy: -75.580 flat angles C4'-P-C4' energy: -79.441 flat angles P-C4'-P energy: -57.743 tors. eta vs tors. theta energy: -126.395 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1298.071755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.071755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.527138 (E_RNA) where: Base-Base interactions energy: -906.243 where: short stacking energy: -386.350 Base-Backbone interact. energy: -1.552 local terms energy: -391.732899 where: bonds (distance) C4'-P energy: -67.654 bonds (distance) P-C4' energy: -68.791 flat angles C4'-P-C4' energy: -81.483 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -125.830 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1251.027777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.027777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.276710 (E_RNA) where: Base-Base interactions energy: -878.972 where: short stacking energy: -357.361 Base-Backbone interact. energy: -2.268 local terms energy: -372.036002 where: bonds (distance) C4'-P energy: -67.417 bonds (distance) P-C4' energy: -58.773 flat angles C4'-P-C4' energy: -82.863 flat angles P-C4'-P energy: -55.040 tors. eta vs tors. theta energy: -107.944 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1223.780535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.780535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.755783 (E_RNA) where: Base-Base interactions energy: -859.700 where: short stacking energy: -358.113 Base-Backbone interact. energy: -1.350 local terms energy: -364.705642 where: bonds (distance) C4'-P energy: -67.169 bonds (distance) P-C4' energy: -65.014 flat angles C4'-P-C4' energy: -76.929 flat angles P-C4'-P energy: -53.524 tors. eta vs tors. theta energy: -102.070 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1178.015475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.015475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.217534 (E_RNA) where: Base-Base interactions energy: -809.779 where: short stacking energy: -336.707 Base-Backbone interact. energy: -0.347 local terms energy: -369.091021 where: bonds (distance) C4'-P energy: -62.888 bonds (distance) P-C4' energy: -67.132 flat angles C4'-P-C4' energy: -77.594 flat angles P-C4'-P energy: -51.627 tors. eta vs tors. theta energy: -109.850 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: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1164.556276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.556276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.482120 (E_RNA) where: Base-Base interactions energy: -815.150 where: short stacking energy: -349.074 Base-Backbone interact. energy: -1.007 local terms energy: -349.325183 where: bonds (distance) C4'-P energy: -69.769 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -75.018 flat angles P-C4'-P energy: -45.907 tors. eta vs tors. theta energy: -102.451 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: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1131.206404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.206404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.324081 (E_RNA) where: Base-Base interactions energy: -782.463 where: short stacking energy: -338.161 Base-Backbone interact. energy: -0.763 local terms energy: -350.097171 where: bonds (distance) C4'-P energy: -66.238 bonds (distance) P-C4' energy: -62.638 flat angles C4'-P-C4' energy: -73.441 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -104.428 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: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1022.580830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.580830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.666298 (E_RNA) where: Base-Base interactions energy: -702.076 where: short stacking energy: -304.092 Base-Backbone interact. energy: -0.166 local terms energy: -321.425014 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -59.452 flat angles C4'-P-C4' energy: -75.805 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -98.265 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -969.517300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.517300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.161910 (E_RNA) where: Base-Base interactions energy: -686.265 where: short stacking energy: -283.461 Base-Backbone interact. energy: -1.476 local terms energy: -286.420992 where: bonds (distance) C4'-P energy: -61.069 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -70.469 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -76.007 Dist. restrs. and SS energy: 4.645 (S_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: 72 Temperature: 1.350000 Total energy: -953.571266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.571266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.364468 (E_RNA) where: Base-Base interactions energy: -675.509 where: short stacking energy: -275.128 Base-Backbone interact. energy: 0.176 local terms energy: -280.030764 where: bonds (distance) C4'-P energy: -52.479 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -63.186 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -68.213 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1353.236229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.236229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.713064 (E_RNA) where: Base-Base interactions energy: -943.401 where: short stacking energy: -390.312 Base-Backbone interact. energy: -1.146 local terms energy: -409.166048 where: bonds (distance) C4'-P energy: -69.883 bonds (distance) P-C4' energy: -73.313 flat angles C4'-P-C4' energy: -81.810 flat angles P-C4'-P energy: -59.449 tors. eta vs tors. theta energy: -124.712 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1291.230366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.230366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.623810 (E_RNA) where: Base-Base interactions energy: -883.974 where: short stacking energy: -382.069 Base-Backbone interact. energy: -1.784 local terms energy: -406.866114 where: bonds (distance) C4'-P energy: -60.275 bonds (distance) P-C4' energy: -77.036 flat angles C4'-P-C4' energy: -88.717 flat angles P-C4'-P energy: -56.508 tors. eta vs tors. theta energy: -124.330 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1242.345077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.345077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.785128 (E_RNA) where: Base-Base interactions energy: -887.521 where: short stacking energy: -366.715 Base-Backbone interact. energy: -1.225 local terms energy: -355.038352 where: bonds (distance) C4'-P energy: -60.263 bonds (distance) P-C4' energy: -67.291 flat angles C4'-P-C4' energy: -73.971 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -100.513 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: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1244.803223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.803223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.307762 (E_RNA) where: Base-Base interactions energy: -864.242 where: short stacking energy: -368.534 Base-Backbone interact. energy: -0.461 local terms energy: -380.605041 where: bonds (distance) C4'-P energy: -66.356 bonds (distance) P-C4' energy: -64.460 flat angles C4'-P-C4' energy: -79.571 flat angles P-C4'-P energy: -57.739 tors. eta vs tors. theta energy: -112.479 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: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1192.728195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.728195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.300308 (E_RNA) where: Base-Base interactions energy: -812.704 where: short stacking energy: -359.708 Base-Backbone interact. energy: -0.497 local terms energy: -381.099180 where: bonds (distance) C4'-P energy: -71.455 bonds (distance) P-C4' energy: -68.682 flat angles C4'-P-C4' energy: -80.372 flat angles P-C4'-P energy: -48.134 tors. eta vs tors. theta energy: -112.456 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: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1141.899932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.899932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.086820 (E_RNA) where: Base-Base interactions energy: -790.652 where: short stacking energy: -331.419 Base-Backbone interact. energy: -0.624 local terms energy: -351.811200 where: bonds (distance) C4'-P energy: -62.911 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -72.180 flat angles P-C4'-P energy: -59.374 tors. eta vs tors. theta energy: -104.870 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: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1148.143025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.143025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.889751 (E_RNA) where: Base-Base interactions energy: -820.553 where: short stacking energy: -337.227 Base-Backbone interact. energy: -0.599 local terms energy: -327.737823 where: bonds (distance) C4'-P energy: -56.129 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -77.296 flat angles P-C4'-P energy: -54.308 tors. eta vs tors. theta energy: -95.818 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: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1019.381343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.381343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.906846 (E_RNA) where: Base-Base interactions energy: -719.605 where: short stacking energy: -303.032 Base-Backbone interact. energy: -0.437 local terms energy: -299.864892 where: bonds (distance) C4'-P energy: -54.209 bonds (distance) P-C4' energy: -60.118 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -83.937 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: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1002.357250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.357250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.804803 (E_RNA) where: Base-Base interactions energy: -708.213 where: short stacking energy: -295.557 Base-Backbone interact. energy: -0.774 local terms energy: -294.817470 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -67.184 flat angles P-C4'-P energy: -46.512 tors. eta vs tors. theta energy: -81.770 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -935.756805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.756805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.711260 (E_RNA) where: Base-Base interactions energy: -646.866 where: short stacking energy: -264.441 Base-Backbone interact. energy: 4.496 local terms energy: -295.341016 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -58.035 flat angles C4'-P-C4' energy: -62.134 flat angles P-C4'-P energy: -52.153 tors. eta vs tors. theta energy: -67.942 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: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1347.738273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.738273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.898869 (E_RNA) where: Base-Base interactions energy: -931.249 where: short stacking energy: -386.685 Base-Backbone interact. energy: -2.178 local terms energy: -415.471740 where: bonds (distance) C4'-P energy: -74.934 bonds (distance) P-C4' energy: -67.947 flat angles C4'-P-C4' energy: -87.946 flat angles P-C4'-P energy: -59.323 tors. eta vs tors. theta energy: -125.322 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1298.232969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.232969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.570603 (E_RNA) where: Base-Base interactions energy: -901.292 where: short stacking energy: -389.555 Base-Backbone interact. energy: -0.201 local terms energy: -398.077152 where: bonds (distance) C4'-P energy: -63.028 bonds (distance) P-C4' energy: -70.127 flat angles C4'-P-C4' energy: -85.778 flat angles P-C4'-P energy: -57.573 tors. eta vs tors. theta energy: -121.572 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: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1253.518815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.518815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.395985 (E_RNA) where: Base-Base interactions energy: -866.036 where: short stacking energy: -364.665 Base-Backbone interact. energy: -1.428 local terms energy: -386.931567 where: bonds (distance) C4'-P energy: -70.984 bonds (distance) P-C4' energy: -72.262 flat angles C4'-P-C4' energy: -85.244 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -111.357 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: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1217.430052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.430052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.221906 (E_RNA) where: Base-Base interactions energy: -859.886 where: short stacking energy: -358.386 Base-Backbone interact. energy: -0.288 local terms energy: -358.047419 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -68.595 flat angles C4'-P-C4' energy: -76.067 flat angles P-C4'-P energy: -54.019 tors. eta vs tors. theta energy: -103.756 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1182.100325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.100325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.846006 (E_RNA) where: Base-Base interactions energy: -840.736 where: short stacking energy: -336.322 Base-Backbone interact. energy: -1.404 local terms energy: -340.705667 where: bonds (distance) C4'-P energy: -63.443 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -74.202 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -103.451 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1164.850645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.850645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.635031 (E_RNA) where: Base-Base interactions energy: -803.165 where: short stacking energy: -354.427 Base-Backbone interact. energy: -0.977 local terms energy: -361.492847 where: bonds (distance) C4'-P energy: -66.849 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -73.380 flat angles P-C4'-P energy: -45.828 tors. eta vs tors. theta energy: -109.075 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: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1118.982218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.982218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.674354 (E_RNA) where: Base-Base interactions energy: -790.506 where: short stacking energy: -318.642 Base-Backbone interact. energy: 5.698 local terms energy: -335.866852 where: bonds (distance) C4'-P energy: -56.634 bonds (distance) P-C4' energy: -61.954 flat angles C4'-P-C4' energy: -74.107 flat angles P-C4'-P energy: -53.862 tors. eta vs tors. theta energy: -89.310 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1041.766470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.766470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.785671 (E_RNA) where: Base-Base interactions energy: -741.932 where: short stacking energy: -310.857 Base-Backbone interact. energy: 5.244 local terms energy: -306.097321 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -69.917 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -100.173 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1016.072499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.072499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.285786 (E_RNA) where: Base-Base interactions energy: -710.516 where: short stacking energy: -292.033 Base-Backbone interact. energy: 1.016 local terms energy: -307.785173 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -65.583 flat angles C4'-P-C4' energy: -71.432 flat angles P-C4'-P energy: -48.736 tors. eta vs tors. theta energy: -73.148 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: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -892.013827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.013827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.842857 (E_RNA) where: Base-Base interactions energy: -620.121 where: short stacking energy: -255.747 Base-Backbone interact. energy: -1.227 local terms energy: -272.494549 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -71.325 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -66.605 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1324.677870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.677870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.157077 (E_RNA) where: Base-Base interactions energy: -940.912 where: short stacking energy: -392.044 Base-Backbone interact. energy: -0.486 local terms energy: -383.759079 where: bonds (distance) C4'-P energy: -64.106 bonds (distance) P-C4' energy: -75.409 flat angles C4'-P-C4' energy: -75.070 flat angles P-C4'-P energy: -55.675 tors. eta vs tors. theta energy: -113.500 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1280.456048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.456048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.513688 (E_RNA) where: Base-Base interactions energy: -889.157 where: short stacking energy: -382.698 Base-Backbone interact. energy: -1.158 local terms energy: -392.199495 where: bonds (distance) C4'-P energy: -58.889 bonds (distance) P-C4' energy: -69.754 flat angles C4'-P-C4' energy: -79.003 flat angles P-C4'-P energy: -58.256 tors. eta vs tors. theta energy: -126.298 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: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1255.653530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.653530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.205104 (E_RNA) where: Base-Base interactions energy: -903.975 where: short stacking energy: -381.517 Base-Backbone interact. energy: 2.883 local terms energy: -356.112322 where: bonds (distance) C4'-P energy: -61.905 bonds (distance) P-C4' energy: -65.743 flat angles C4'-P-C4' energy: -77.556 flat angles P-C4'-P energy: -46.739 tors. eta vs tors. theta energy: -104.170 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1224.288131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.288131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.232376 (E_RNA) where: Base-Base interactions energy: -860.174 where: short stacking energy: -360.259 Base-Backbone interact. energy: -1.287 local terms energy: -363.770539 where: bonds (distance) C4'-P energy: -62.859 bonds (distance) P-C4' energy: -62.371 flat angles C4'-P-C4' energy: -79.106 flat angles P-C4'-P energy: -50.540 tors. eta vs tors. theta energy: -108.894 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1198.002049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.002049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.669486 (E_RNA) where: Base-Base interactions energy: -841.852 where: short stacking energy: -345.751 Base-Backbone interact. energy: -1.371 local terms energy: -355.446846 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -71.266 flat angles C4'-P-C4' energy: -78.463 flat angles P-C4'-P energy: -55.995 tors. eta vs tors. theta energy: -97.160 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: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1168.073933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.073933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.201652 (E_RNA) where: Base-Base interactions energy: -821.701 where: short stacking energy: -369.289 Base-Backbone interact. energy: -0.825 local terms energy: -348.674937 where: bonds (distance) C4'-P energy: -69.098 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -66.821 flat angles P-C4'-P energy: -49.777 tors. eta vs tors. theta energy: -113.129 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1119.737230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.737230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.570948 (E_RNA) where: Base-Base interactions energy: -785.952 where: short stacking energy: -321.051 Base-Backbone interact. energy: -1.856 local terms energy: -333.762467 where: bonds (distance) C4'-P energy: -59.900 bonds (distance) P-C4' energy: -60.950 flat angles C4'-P-C4' energy: -72.663 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -91.705 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: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1050.192136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.192136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.334705 (E_RNA) where: Base-Base interactions energy: -716.475 where: short stacking energy: -312.636 Base-Backbone interact. energy: -1.613 local terms energy: -333.246089 where: bonds (distance) C4'-P energy: -66.157 bonds (distance) P-C4' energy: -58.730 flat angles C4'-P-C4' energy: -69.273 flat angles P-C4'-P energy: -44.337 tors. eta vs tors. theta energy: -94.748 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1014.209801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.209801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.874345 (E_RNA) where: Base-Base interactions energy: -704.728 where: short stacking energy: -289.934 Base-Backbone interact. energy: -0.341 local terms energy: -309.805730 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -67.068 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -45.389 tors. eta vs tors. theta energy: -85.963 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -936.958581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.958581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.955889 (E_RNA) where: Base-Base interactions energy: -661.815 where: short stacking energy: -278.544 Base-Backbone interact. energy: 0.813 local terms energy: -277.954213 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -63.027 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -79.340 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1315.255540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.255540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.671603 (E_RNA) where: Base-Base interactions energy: -910.721 where: short stacking energy: -379.557 Base-Backbone interact. energy: -0.194 local terms energy: -405.756388 where: bonds (distance) C4'-P energy: -70.404 bonds (distance) P-C4' energy: -69.699 flat angles C4'-P-C4' energy: -84.086 flat angles P-C4'-P energy: -58.688 tors. eta vs tors. theta energy: -122.880 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1293.494226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.494226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.161913 (E_RNA) where: Base-Base interactions energy: -902.867 where: short stacking energy: -369.034 Base-Backbone interact. energy: 0.261 local terms energy: -391.556009 where: bonds (distance) C4'-P energy: -71.651 bonds (distance) P-C4' energy: -74.480 flat angles C4'-P-C4' energy: -73.906 flat angles P-C4'-P energy: -60.892 tors. eta vs tors. theta energy: -110.627 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1242.191046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.191046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.775925 (E_RNA) where: Base-Base interactions energy: -874.222 where: short stacking energy: -358.245 Base-Backbone interact. energy: -1.669 local terms energy: -366.884902 where: bonds (distance) C4'-P energy: -64.590 bonds (distance) P-C4' energy: -62.144 flat angles C4'-P-C4' energy: -75.268 flat angles P-C4'-P energy: -56.948 tors. eta vs tors. theta energy: -107.936 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1232.401475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.401475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.875167 (E_RNA) where: Base-Base interactions energy: -860.977 where: short stacking energy: -369.880 Base-Backbone interact. energy: -0.643 local terms energy: -372.254624 where: bonds (distance) C4'-P energy: -60.648 bonds (distance) P-C4' energy: -68.108 flat angles C4'-P-C4' energy: -81.475 flat angles P-C4'-P energy: -52.270 tors. eta vs tors. theta energy: -109.754 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: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1212.193639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.193639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.204170 (E_RNA) where: Base-Base interactions energy: -840.102 where: short stacking energy: -359.458 Base-Backbone interact. energy: -0.917 local terms energy: -373.185058 where: bonds (distance) C4'-P energy: -66.521 bonds (distance) P-C4' energy: -68.631 flat angles C4'-P-C4' energy: -74.174 flat angles P-C4'-P energy: -50.959 tors. eta vs tors. theta energy: -112.901 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: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1160.222723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.222723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.494801 (E_RNA) where: Base-Base interactions energy: -803.315 where: short stacking energy: -334.305 Base-Backbone interact. energy: -0.290 local terms energy: -357.889764 where: bonds (distance) C4'-P energy: -66.318 bonds (distance) P-C4' energy: -61.168 flat angles C4'-P-C4' energy: -75.801 flat angles P-C4'-P energy: -52.246 tors. eta vs tors. theta energy: -102.357 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1123.997527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.997527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.278334 (E_RNA) where: Base-Base interactions energy: -781.631 where: short stacking energy: -323.871 Base-Backbone interact. energy: -1.240 local terms energy: -342.406648 where: bonds (distance) C4'-P energy: -62.955 bonds (distance) P-C4' energy: -69.056 flat angles C4'-P-C4' energy: -68.384 flat angles P-C4'-P energy: -48.965 tors. eta vs tors. theta energy: -93.047 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: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1042.573455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.573455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.423811 (E_RNA) where: Base-Base interactions energy: -725.614 where: short stacking energy: -313.614 Base-Backbone interact. energy: 0.184 local terms energy: -318.994243 where: bonds (distance) C4'-P energy: -62.738 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -70.125 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -91.130 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: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1007.814503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.814503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.313805 (E_RNA) where: Base-Base interactions energy: -700.948 where: short stacking energy: -293.159 Base-Backbone interact. energy: 0.864 local terms energy: -309.229618 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -59.464 flat angles C4'-P-C4' energy: -66.529 flat angles P-C4'-P energy: -42.902 tors. eta vs tors. theta energy: -91.976 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -924.942934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.942934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.873923 (E_RNA) where: Base-Base interactions energy: -661.317 where: short stacking energy: -270.024 Base-Backbone interact. energy: -1.077 local terms energy: -263.479256 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -62.264 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -68.879 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: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1316.011436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.011436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.603165 (E_RNA) where: Base-Base interactions energy: -905.791 where: short stacking energy: -403.902 Base-Backbone interact. energy: 0.895 local terms energy: -411.707521 where: bonds (distance) C4'-P energy: -69.324 bonds (distance) P-C4' energy: -82.513 flat angles C4'-P-C4' energy: -82.637 flat angles P-C4'-P energy: -57.905 tors. eta vs tors. theta energy: -119.329 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1314.374660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.374660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.905471 (E_RNA) where: Base-Base interactions energy: -929.016 where: short stacking energy: -378.244 Base-Backbone interact. energy: -1.178 local terms energy: -384.711344 where: bonds (distance) C4'-P energy: -61.603 bonds (distance) P-C4' energy: -70.412 flat angles C4'-P-C4' energy: -82.886 flat angles P-C4'-P energy: -57.839 tors. eta vs tors. theta energy: -111.970 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1231.420315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.420315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.815142 (E_RNA) where: Base-Base interactions energy: -845.370 where: short stacking energy: -366.836 Base-Backbone interact. energy: 1.872 local terms energy: -388.316359 where: bonds (distance) C4'-P energy: -70.752 bonds (distance) P-C4' energy: -74.636 flat angles C4'-P-C4' energy: -75.074 flat angles P-C4'-P energy: -57.125 tors. eta vs tors. theta energy: -110.729 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1240.167723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.167723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.829599 (E_RNA) where: Base-Base interactions energy: -882.954 where: short stacking energy: -363.757 Base-Backbone interact. energy: -0.763 local terms energy: -358.112308 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -70.095 flat angles C4'-P-C4' energy: -78.131 flat angles P-C4'-P energy: -49.881 tors. eta vs tors. theta energy: -113.229 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: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1210.505503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.505503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.387896 (E_RNA) where: Base-Base interactions energy: -861.117 where: short stacking energy: -370.180 Base-Backbone interact. energy: 0.802 local terms energy: -351.072623 where: bonds (distance) C4'-P energy: -61.489 bonds (distance) P-C4' energy: -65.476 flat angles C4'-P-C4' energy: -71.040 flat angles P-C4'-P energy: -44.658 tors. eta vs tors. theta energy: -108.410 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: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1153.382757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.382757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.143502 (E_RNA) where: Base-Base interactions energy: -804.273 where: short stacking energy: -347.635 Base-Backbone interact. energy: -1.275 local terms energy: -349.595976 where: bonds (distance) C4'-P energy: -59.575 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -77.800 flat angles P-C4'-P energy: -53.984 tors. eta vs tors. theta energy: -106.380 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: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1132.110778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.110778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.308779 (E_RNA) where: Base-Base interactions energy: -792.962 where: short stacking energy: -322.608 Base-Backbone interact. energy: 1.425 local terms energy: -341.771334 where: bonds (distance) C4'-P energy: -60.967 bonds (distance) P-C4' energy: -62.142 flat angles C4'-P-C4' energy: -73.048 flat angles P-C4'-P energy: -49.232 tors. eta vs tors. theta energy: -96.382 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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1025.651072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.651072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.719116 (E_RNA) where: Base-Base interactions energy: -683.737 where: short stacking energy: -317.675 Base-Backbone interact. energy: -1.287 local terms energy: -341.694356 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -55.854 flat angles C4'-P-C4' energy: -78.585 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -92.770 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: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -995.931669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.931669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.664096 (E_RNA) where: Base-Base interactions energy: -668.908 where: short stacking energy: -276.894 Base-Backbone interact. energy: -1.124 local terms energy: -327.632085 where: bonds (distance) C4'-P energy: -64.734 bonds (distance) P-C4' energy: -61.212 flat angles C4'-P-C4' energy: -72.602 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -86.677 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -920.083118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.083118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.915408 (E_RNA) where: Base-Base interactions energy: -653.107 where: short stacking energy: -269.077 Base-Backbone interact. energy: -0.716 local terms energy: -267.091654 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -57.726 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -43.916 tors. eta vs tors. theta energy: -63.955 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: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1331.452924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.452924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.477404 (E_RNA) where: Base-Base interactions energy: -949.344 where: short stacking energy: -371.977 Base-Backbone interact. energy: -0.101 local terms energy: -383.032087 where: bonds (distance) C4'-P energy: -61.826 bonds (distance) P-C4' energy: -77.934 flat angles C4'-P-C4' energy: -84.495 flat angles P-C4'-P energy: -49.078 tors. eta vs tors. theta energy: -109.699 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1305.836572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.836572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.780121 (E_RNA) where: Base-Base interactions energy: -901.385 where: short stacking energy: -376.730 Base-Backbone interact. energy: -1.948 local terms energy: -403.447326 where: bonds (distance) C4'-P energy: -69.593 bonds (distance) P-C4' energy: -70.260 flat angles C4'-P-C4' energy: -81.279 flat angles P-C4'-P energy: -58.439 tors. eta vs tors. theta energy: -123.877 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: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1252.010204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.010204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.527397 (E_RNA) where: Base-Base interactions energy: -868.442 where: short stacking energy: -364.542 Base-Backbone interact. energy: -1.568 local terms energy: -383.518135 where: bonds (distance) C4'-P energy: -62.450 bonds (distance) P-C4' energy: -70.861 flat angles C4'-P-C4' energy: -78.767 flat angles P-C4'-P energy: -54.279 tors. eta vs tors. theta energy: -117.161 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: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1245.186161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.186161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.041589 (E_RNA) where: Base-Base interactions energy: -881.742 where: short stacking energy: -357.395 Base-Backbone interact. energy: -1.909 local terms energy: -363.389932 where: bonds (distance) C4'-P energy: -59.331 bonds (distance) P-C4' energy: -62.255 flat angles C4'-P-C4' energy: -75.537 flat angles P-C4'-P energy: -54.471 tors. eta vs tors. theta energy: -111.796 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: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1208.748190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.748190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.529212 (E_RNA) where: Base-Base interactions energy: -827.844 where: short stacking energy: -359.437 Base-Backbone interact. energy: -1.180 local terms energy: -380.505458 where: bonds (distance) C4'-P energy: -73.320 bonds (distance) P-C4' energy: -71.586 flat angles C4'-P-C4' energy: -78.079 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -112.481 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: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1172.781584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.781584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.741568 (E_RNA) where: Base-Base interactions energy: -819.975 where: short stacking energy: -375.986 Base-Backbone interact. energy: 1.759 local terms energy: -355.526393 where: bonds (distance) C4'-P energy: -64.888 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -77.878 flat angles P-C4'-P energy: -50.192 tors. eta vs tors. theta energy: -114.387 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: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1092.333242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.333242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.171911 (E_RNA) where: Base-Base interactions energy: -753.320 where: short stacking energy: -322.283 Base-Backbone interact. energy: -0.780 local terms energy: -342.072790 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -76.172 flat angles P-C4'-P energy: -49.751 tors. eta vs tors. theta energy: -100.725 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1041.453677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.453677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.734189 (E_RNA) where: Base-Base interactions energy: -737.011 where: short stacking energy: -305.989 Base-Backbone interact. energy: 2.958 local terms energy: -308.681795 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -72.323 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -81.269 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: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -978.036965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.036965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.634464 (E_RNA) where: Base-Base interactions energy: -679.185 where: short stacking energy: -300.000 Base-Backbone interact. energy: -1.101 local terms energy: -299.348515 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -64.094 flat angles C4'-P-C4' energy: -65.766 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -75.317 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: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -934.281292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.281292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.738214 (E_RNA) where: Base-Base interactions energy: -668.441 where: short stacking energy: -277.557 Base-Backbone interact. energy: 1.457 local terms energy: -268.753755 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -72.076 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -78.239 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1344.475941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.475941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.936895 (E_RNA) where: Base-Base interactions energy: -928.756 where: short stacking energy: -385.988 Base-Backbone interact. energy: -0.990 local terms energy: -415.190990 where: bonds (distance) C4'-P energy: -78.187 bonds (distance) P-C4' energy: -67.768 flat angles C4'-P-C4' energy: -85.137 flat angles P-C4'-P energy: -61.802 tors. eta vs tors. theta energy: -122.298 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: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1305.443167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.443167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.931364 (E_RNA) where: Base-Base interactions energy: -911.825 where: short stacking energy: -384.894 Base-Backbone interact. energy: -0.138 local terms energy: -394.968385 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -76.286 flat angles C4'-P-C4' energy: -85.387 flat angles P-C4'-P energy: -54.317 tors. eta vs tors. theta energy: -123.386 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: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1241.856509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.856509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.831021 (E_RNA) where: Base-Base interactions energy: -866.780 where: short stacking energy: -370.798 Base-Backbone interact. energy: -0.874 local terms energy: -375.177047 where: bonds (distance) C4'-P energy: -64.634 bonds (distance) P-C4' energy: -66.397 flat angles C4'-P-C4' energy: -76.818 flat angles P-C4'-P energy: -51.560 tors. eta vs tors. theta energy: -115.768 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1238.598778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.598778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.353759 (E_RNA) where: Base-Base interactions energy: -874.891 where: short stacking energy: -363.622 Base-Backbone interact. energy: -0.015 local terms energy: -365.447512 where: bonds (distance) C4'-P energy: -77.843 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -71.533 flat angles P-C4'-P energy: -51.578 tors. eta vs tors. theta energy: -107.888 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1183.599981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.599981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.896044 (E_RNA) where: Base-Base interactions energy: -814.631 where: short stacking energy: -347.980 Base-Backbone interact. energy: -0.760 local terms energy: -368.504792 where: bonds (distance) C4'-P energy: -60.540 bonds (distance) P-C4' energy: -66.314 flat angles C4'-P-C4' energy: -76.757 flat angles P-C4'-P energy: -59.396 tors. eta vs tors. theta energy: -105.497 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1151.410073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.410073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.477341 (E_RNA) where: Base-Base interactions energy: -807.151 where: short stacking energy: -348.624 Base-Backbone interact. energy: -1.675 local terms energy: -343.651700 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -66.875 flat angles C4'-P-C4' energy: -75.945 flat angles P-C4'-P energy: -49.023 tors. eta vs tors. theta energy: -102.763 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: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1129.126748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.126748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.448481 (E_RNA) where: Base-Base interactions energy: -771.970 where: short stacking energy: -355.007 Base-Backbone interact. energy: -0.699 local terms energy: -357.779614 where: bonds (distance) C4'-P energy: -66.553 bonds (distance) P-C4' energy: -67.878 flat angles C4'-P-C4' energy: -71.971 flat angles P-C4'-P energy: -45.834 tors. eta vs tors. theta energy: -105.545 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1035.421963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.421963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.716146 (E_RNA) where: Base-Base interactions energy: -741.166 where: short stacking energy: -322.486 Base-Backbone interact. energy: 6.489 local terms energy: -302.039175 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -70.698 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -89.057 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -987.637528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.637528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.172493 (E_RNA) where: Base-Base interactions energy: -681.701 where: short stacking energy: -278.215 Base-Backbone interact. energy: -0.079 local terms energy: -307.392392 where: bonds (distance) C4'-P energy: -57.711 bonds (distance) P-C4' energy: -64.403 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -82.142 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: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -940.097341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.097341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.244311 (E_RNA) where: Base-Base interactions energy: -652.751 where: short stacking energy: -271.812 Base-Backbone interact. energy: -1.546 local terms energy: -286.947721 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -69.700 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -47.297 tors. eta vs tors. theta energy: -66.753 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1327.769893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.769893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.393638 (E_RNA) where: Base-Base interactions energy: -932.564 where: short stacking energy: -378.215 Base-Backbone interact. energy: -0.796 local terms energy: -396.033519 where: bonds (distance) C4'-P energy: -67.672 bonds (distance) P-C4' energy: -76.797 flat angles C4'-P-C4' energy: -81.534 flat angles P-C4'-P energy: -54.218 tors. eta vs tors. theta energy: -115.814 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: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1307.698932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.698932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.088405 (E_RNA) where: Base-Base interactions energy: -908.258 where: short stacking energy: -383.630 Base-Backbone interact. energy: -0.541 local terms energy: -399.289668 where: bonds (distance) C4'-P energy: -65.624 bonds (distance) P-C4' energy: -75.440 flat angles C4'-P-C4' energy: -78.256 flat angles P-C4'-P energy: -61.562 tors. eta vs tors. theta energy: -118.408 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: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1267.593260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.593260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.124014 (E_RNA) where: Base-Base interactions energy: -895.462 where: short stacking energy: -367.379 Base-Backbone interact. energy: -0.860 local terms energy: -372.801807 where: bonds (distance) C4'-P energy: -68.196 bonds (distance) P-C4' energy: -70.845 flat angles C4'-P-C4' energy: -71.700 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -112.276 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: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1210.789385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.789385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.420642 (E_RNA) where: Base-Base interactions energy: -852.255 where: short stacking energy: -354.256 Base-Backbone interact. energy: 0.826 local terms energy: -359.991196 where: bonds (distance) C4'-P energy: -71.265 bonds (distance) P-C4' energy: -61.610 flat angles C4'-P-C4' energy: -68.477 flat angles P-C4'-P energy: -54.980 tors. eta vs tors. theta energy: -103.659 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1206.290289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.290289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.598488 (E_RNA) where: Base-Base interactions energy: -832.902 where: short stacking energy: -350.210 Base-Backbone interact. energy: -0.750 local terms energy: -373.946369 where: bonds (distance) C4'-P energy: -68.144 bonds (distance) P-C4' energy: -68.017 flat angles C4'-P-C4' energy: -71.562 flat angles P-C4'-P energy: -56.627 tors. eta vs tors. theta energy: -109.597 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: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1181.096170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.096170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.567424 (E_RNA) where: Base-Base interactions energy: -827.467 where: short stacking energy: -369.217 Base-Backbone interact. energy: -0.133 local terms energy: -354.967716 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -64.345 flat angles C4'-P-C4' energy: -80.503 flat angles P-C4'-P energy: -53.781 tors. eta vs tors. theta energy: -109.607 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: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1090.732204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.732204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.872057 (E_RNA) where: Base-Base interactions energy: -757.270 where: short stacking energy: -320.597 Base-Backbone interact. energy: 2.237 local terms energy: -336.839234 where: bonds (distance) C4'-P energy: -57.309 bonds (distance) P-C4' energy: -58.074 flat angles C4'-P-C4' energy: -72.570 flat angles P-C4'-P energy: -47.993 tors. eta vs tors. theta energy: -100.894 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: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1032.485722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.485722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.127073 (E_RNA) where: Base-Base interactions energy: -717.457 where: short stacking energy: -286.302 Base-Backbone interact. energy: -2.740 local terms energy: -312.930044 where: bonds (distance) C4'-P energy: -57.177 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -77.418 flat angles P-C4'-P energy: -50.160 tors. eta vs tors. theta energy: -75.754 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: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -968.006003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.006003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.292686 (E_RNA) where: Base-Base interactions energy: -663.194 where: short stacking energy: -296.257 Base-Backbone interact. energy: 0.206 local terms energy: -306.304270 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -75.497 flat angles P-C4'-P energy: -55.226 tors. eta vs tors. theta energy: -78.557 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -955.176468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.176468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.184636 (E_RNA) where: Base-Base interactions energy: -679.710 where: short stacking energy: -302.006 Base-Backbone interact. energy: -0.262 local terms energy: -277.212884 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -67.864 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -81.508 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1321.029361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.029361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.534352 (E_RNA) where: Base-Base interactions energy: -930.041 where: short stacking energy: -380.592 Base-Backbone interact. energy: 1.316 local terms energy: -392.810057 where: bonds (distance) C4'-P energy: -70.761 bonds (distance) P-C4' energy: -71.181 flat angles C4'-P-C4' energy: -80.625 flat angles P-C4'-P energy: -56.487 tors. eta vs tors. theta energy: -113.757 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1294.465530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.465530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.829937 (E_RNA) where: Base-Base interactions energy: -888.076 where: short stacking energy: -389.775 Base-Backbone interact. energy: 0.318 local terms energy: -407.072410 where: bonds (distance) C4'-P energy: -73.320 bonds (distance) P-C4' energy: -75.116 flat angles C4'-P-C4' energy: -82.061 flat angles P-C4'-P energy: -53.873 tors. eta vs tors. theta energy: -122.701 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1248.381479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.381479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.600250 (E_RNA) where: Base-Base interactions energy: -861.896 where: short stacking energy: -355.760 Base-Backbone interact. energy: -2.340 local terms energy: -385.364633 where: bonds (distance) C4'-P energy: -67.139 bonds (distance) P-C4' energy: -79.056 flat angles C4'-P-C4' energy: -78.508 flat angles P-C4'-P energy: -51.697 tors. eta vs tors. theta energy: -108.964 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1212.554406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.554406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.733312 (E_RNA) where: Base-Base interactions energy: -841.180 where: short stacking energy: -353.127 Base-Backbone interact. energy: 1.846 local terms energy: -374.399030 where: bonds (distance) C4'-P energy: -62.971 bonds (distance) P-C4' energy: -56.867 flat angles C4'-P-C4' energy: -80.411 flat angles P-C4'-P energy: -59.160 tors. eta vs tors. theta energy: -114.990 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: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1204.521764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.521764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.594114 (E_RNA) where: Base-Base interactions energy: -831.765 where: short stacking energy: -360.935 Base-Backbone interact. energy: -0.550 local terms energy: -373.279553 where: bonds (distance) C4'-P energy: -71.465 bonds (distance) P-C4' energy: -69.347 flat angles C4'-P-C4' energy: -71.152 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -118.726 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: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1181.142053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.142053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.488885 (E_RNA) where: Base-Base interactions energy: -807.551 where: short stacking energy: -355.488 Base-Backbone interact. energy: -0.284 local terms energy: -374.654179 where: bonds (distance) C4'-P energy: -68.734 bonds (distance) P-C4' energy: -60.433 flat angles C4'-P-C4' energy: -79.110 flat angles P-C4'-P energy: -56.770 tors. eta vs tors. theta energy: -109.607 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1102.331548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.331548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.362415 (E_RNA) where: Base-Base interactions energy: -766.294 where: short stacking energy: -317.218 Base-Backbone interact. energy: -0.613 local terms energy: -336.455452 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -77.553 flat angles C4'-P-C4' energy: -66.469 flat angles P-C4'-P energy: -51.687 tors. eta vs tors. theta energy: -95.908 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: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1021.614919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.614919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.015676 (E_RNA) where: Base-Base interactions energy: -708.739 where: short stacking energy: -287.403 Base-Backbone interact. energy: -0.347 local terms energy: -314.929613 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -63.380 flat angles C4'-P-C4' energy: -65.177 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -79.183 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -974.212527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.212527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.797694 (E_RNA) where: Base-Base interactions energy: -688.890 where: short stacking energy: -302.518 Base-Backbone interact. energy: -1.271 local terms energy: -284.636187 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -60.986 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -74.530 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: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -940.155626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.155626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.109942 (E_RNA) where: Base-Base interactions energy: -660.952 where: short stacking energy: -272.599 Base-Backbone interact. energy: -0.254 local terms energy: -281.903520 where: bonds (distance) C4'-P energy: -62.114 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -44.458 tors. eta vs tors. theta energy: -71.186 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1326.098170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.098170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.305561 (E_RNA) where: Base-Base interactions energy: -907.824 where: short stacking energy: -402.821 Base-Backbone interact. energy: -2.245 local terms energy: -417.236709 where: bonds (distance) C4'-P energy: -74.717 bonds (distance) P-C4' energy: -72.559 flat angles C4'-P-C4' energy: -81.909 flat angles P-C4'-P energy: -58.511 tors. eta vs tors. theta energy: -129.540 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1317.307326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.307326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.444410 (E_RNA) where: Base-Base interactions energy: -935.151 where: short stacking energy: -389.941 Base-Backbone interact. energy: -1.094 local terms energy: -382.199904 where: bonds (distance) C4'-P energy: -72.438 bonds (distance) P-C4' energy: -63.981 flat angles C4'-P-C4' energy: -80.702 flat angles P-C4'-P energy: -50.462 tors. eta vs tors. theta energy: -114.618 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1247.671560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.671560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.624320 (E_RNA) where: Base-Base interactions energy: -900.989 where: short stacking energy: -355.906 Base-Backbone interact. energy: -1.241 local terms energy: -346.394975 where: bonds (distance) C4'-P energy: -64.485 bonds (distance) P-C4' energy: -63.509 flat angles C4'-P-C4' energy: -76.391 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -102.130 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: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1244.371451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.371451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.045839 (E_RNA) where: Base-Base interactions energy: -883.347 where: short stacking energy: -360.597 Base-Backbone interact. energy: 1.144 local terms energy: -363.842733 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -70.409 flat angles C4'-P-C4' energy: -78.469 flat angles P-C4'-P energy: -51.560 tors. eta vs tors. theta energy: -111.614 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: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1180.471503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.471503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.162656 (E_RNA) where: Base-Base interactions energy: -829.102 where: short stacking energy: -347.445 Base-Backbone interact. energy: 1.872 local terms energy: -353.932765 where: bonds (distance) C4'-P energy: -58.739 bonds (distance) P-C4' energy: -73.697 flat angles C4'-P-C4' energy: -67.019 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -112.838 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: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1160.694937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.694937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.654905 (E_RNA) where: Base-Base interactions energy: -799.990 where: short stacking energy: -365.295 Base-Backbone interact. energy: 0.289 local terms energy: -361.954750 where: bonds (distance) C4'-P energy: -65.693 bonds (distance) P-C4' energy: -60.720 flat angles C4'-P-C4' energy: -73.329 flat angles P-C4'-P energy: -54.253 tors. eta vs tors. theta energy: -107.960 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: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1086.534923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.534923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.681013 (E_RNA) where: Base-Base interactions energy: -762.337 where: short stacking energy: -340.911 Base-Backbone interact. energy: -0.483 local terms energy: -324.861009 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -61.562 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -102.732 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: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1031.978702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.978702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.172113 (E_RNA) where: Base-Base interactions energy: -722.474 where: short stacking energy: -311.667 Base-Backbone interact. energy: -0.740 local terms energy: -309.958001 where: bonds (distance) C4'-P energy: -56.452 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -71.023 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -88.872 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -983.745024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.745024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.542584 (E_RNA) where: Base-Base interactions energy: -680.301 where: short stacking energy: -272.001 Base-Backbone interact. energy: -0.690 local terms energy: -304.551465 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -68.268 flat angles C4'-P-C4' energy: -67.657 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -78.760 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -911.990098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.990098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.610597 (E_RNA) where: Base-Base interactions energy: -627.753 where: short stacking energy: -261.446 Base-Backbone interact. energy: -0.875 local terms energy: -285.982638 where: bonds (distance) C4'-P energy: -50.161 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -67.167 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -71.824 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: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1317.736905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.736905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.244622 (E_RNA) where: Base-Base interactions energy: -895.234 where: short stacking energy: -400.788 Base-Backbone interact. energy: -0.962 local terms energy: -422.049176 where: bonds (distance) C4'-P energy: -70.883 bonds (distance) P-C4' energy: -70.437 flat angles C4'-P-C4' energy: -83.994 flat angles P-C4'-P energy: -64.942 tors. eta vs tors. theta energy: -131.793 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1292.281751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.281751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.804960 (E_RNA) where: Base-Base interactions energy: -920.197 where: short stacking energy: -385.594 Base-Backbone interact. energy: -0.878 local terms energy: -371.730636 where: bonds (distance) C4'-P energy: -63.955 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -76.556 flat angles P-C4'-P energy: -49.502 tors. eta vs tors. theta energy: -119.219 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1259.109812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.109812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.528262 (E_RNA) where: Base-Base interactions energy: -890.957 where: short stacking energy: -362.281 Base-Backbone interact. energy: -2.133 local terms energy: -367.438200 where: bonds (distance) C4'-P energy: -65.640 bonds (distance) P-C4' energy: -58.092 flat angles C4'-P-C4' energy: -81.369 flat angles P-C4'-P energy: -55.003 tors. eta vs tors. theta energy: -107.334 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: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1242.881018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.881018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.281895 (E_RNA) where: Base-Base interactions energy: -863.954 where: short stacking energy: -374.561 Base-Backbone interact. energy: -0.703 local terms energy: -379.625035 where: bonds (distance) C4'-P energy: -68.843 bonds (distance) P-C4' energy: -70.080 flat angles C4'-P-C4' energy: -78.088 flat angles P-C4'-P energy: -53.122 tors. eta vs tors. theta energy: -109.493 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1193.876067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.876067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.849616 (E_RNA) where: Base-Base interactions energy: -840.605 where: short stacking energy: -369.514 Base-Backbone interact. energy: -0.735 local terms energy: -353.509610 where: bonds (distance) C4'-P energy: -55.775 bonds (distance) P-C4' energy: -64.845 flat angles C4'-P-C4' energy: -75.752 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -112.989 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: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1138.978681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.978681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.465999 (E_RNA) where: Base-Base interactions energy: -796.558 where: short stacking energy: -345.463 Base-Backbone interact. energy: -1.253 local terms energy: -342.655769 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -63.717 flat angles C4'-P-C4' energy: -77.619 flat angles P-C4'-P energy: -49.072 tors. eta vs tors. theta energy: -104.307 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: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1122.238337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.238337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.760699 (E_RNA) where: Base-Base interactions energy: -768.725 where: short stacking energy: -352.074 Base-Backbone interact. energy: -0.281 local terms energy: -354.754706 where: bonds (distance) C4'-P energy: -75.706 bonds (distance) P-C4' energy: -62.702 flat angles C4'-P-C4' energy: -66.414 flat angles P-C4'-P energy: -46.179 tors. eta vs tors. theta energy: -103.755 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: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1033.923422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.923422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.750067 (E_RNA) where: Base-Base interactions energy: -729.790 where: short stacking energy: -309.355 Base-Backbone interact. energy: -1.027 local terms energy: -303.933122 where: bonds (distance) C4'-P energy: -61.778 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -67.259 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -79.777 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -984.760997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.760997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.747224 (E_RNA) where: Base-Base interactions energy: -694.074 where: short stacking energy: -281.679 Base-Backbone interact. energy: -0.494 local terms energy: -291.179393 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -89.574 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -930.540577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.540577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.021746 (E_RNA) where: Base-Base interactions energy: -654.359 where: short stacking energy: -277.785 Base-Backbone interact. energy: 1.032 local terms energy: -278.695026 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -64.647 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -65.478 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1332.078684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.078684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.319955 (E_RNA) where: Base-Base interactions energy: -941.887 where: short stacking energy: -387.626 Base-Backbone interact. energy: -1.985 local terms energy: -389.448073 where: bonds (distance) C4'-P energy: -72.202 bonds (distance) P-C4' energy: -74.149 flat angles C4'-P-C4' energy: -80.583 flat angles P-C4'-P energy: -47.361 tors. eta vs tors. theta energy: -115.153 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: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1302.594032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.594032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.683396 (E_RNA) where: Base-Base interactions energy: -897.024 where: short stacking energy: -396.714 Base-Backbone interact. energy: -0.807 local terms energy: -405.851997 where: bonds (distance) C4'-P energy: -74.651 bonds (distance) P-C4' energy: -69.638 flat angles C4'-P-C4' energy: -85.298 flat angles P-C4'-P energy: -45.390 tors. eta vs tors. theta energy: -130.875 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1250.785435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.785435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.795428 (E_RNA) where: Base-Base interactions energy: -883.677 where: short stacking energy: -378.535 Base-Backbone interact. energy: -1.416 local terms energy: -366.702053 where: bonds (distance) C4'-P energy: -58.143 bonds (distance) P-C4' energy: -67.007 flat angles C4'-P-C4' energy: -81.484 flat angles P-C4'-P energy: -49.818 tors. eta vs tors. theta energy: -110.250 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1247.295228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.295228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.733012 (E_RNA) where: Base-Base interactions energy: -890.510 where: short stacking energy: -339.694 Base-Backbone interact. energy: -1.088 local terms energy: -357.134308 where: bonds (distance) C4'-P energy: -72.052 bonds (distance) P-C4' energy: -67.049 flat angles C4'-P-C4' energy: -74.403 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -102.052 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: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1139.624006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.624006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.180988 (E_RNA) where: Base-Base interactions energy: -799.169 where: short stacking energy: -333.804 Base-Backbone interact. energy: -0.462 local terms energy: -341.549599 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -75.835 flat angles P-C4'-P energy: -50.887 tors. eta vs tors. theta energy: -95.909 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: 84 Temperature: 1.150000 Total energy: -1160.794338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.794338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.328559 (E_RNA) where: Base-Base interactions energy: -790.743 where: short stacking energy: -349.641 Base-Backbone interact. energy: 3.047 local terms energy: -373.632472 where: bonds (distance) C4'-P energy: -67.197 bonds (distance) P-C4' energy: -61.541 flat angles C4'-P-C4' energy: -77.122 flat angles P-C4'-P energy: -57.328 tors. eta vs tors. theta energy: -110.445 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1080.675922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.675922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.541740 (E_RNA) where: Base-Base interactions energy: -740.573 where: short stacking energy: -304.842 Base-Backbone interact. energy: -0.596 local terms energy: -340.372632 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -68.929 flat angles C4'-P-C4' energy: -73.205 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -98.097 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: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1078.293776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.293776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.633214 (E_RNA) where: Base-Base interactions energy: -762.403 where: short stacking energy: -325.411 Base-Backbone interact. energy: -1.518 local terms energy: -315.711664 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -73.251 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -97.457 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: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -994.946221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.946221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.424994 (E_RNA) where: Base-Base interactions energy: -706.649 where: short stacking energy: -286.274 Base-Backbone interact. energy: -0.596 local terms energy: -289.179885 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -66.299 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -75.168 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: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -914.276496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.276496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.143549 (E_RNA) where: Base-Base interactions energy: -653.043 where: short stacking energy: -264.362 Base-Backbone interact. energy: -1.531 local terms energy: -261.570043 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -64.727 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1335.664921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.664921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.208205 (E_RNA) where: Base-Base interactions energy: -936.586 where: short stacking energy: -389.861 Base-Backbone interact. energy: -1.734 local terms energy: -397.888125 where: bonds (distance) C4'-P energy: -69.006 bonds (distance) P-C4' energy: -67.810 flat angles C4'-P-C4' energy: -87.870 flat angles P-C4'-P energy: -50.996 tors. eta vs tors. theta energy: -122.205 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1301.978956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.978956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.968830 (E_RNA) where: Base-Base interactions energy: -885.347 where: short stacking energy: -389.302 Base-Backbone interact. energy: -1.393 local terms energy: -417.229137 where: bonds (distance) C4'-P energy: -76.904 bonds (distance) P-C4' energy: -79.164 flat angles C4'-P-C4' energy: -78.725 flat angles P-C4'-P energy: -55.333 tors. eta vs tors. theta energy: -127.104 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: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1239.739650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.739650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.675729 (E_RNA) where: Base-Base interactions energy: -872.379 where: short stacking energy: -366.393 Base-Backbone interact. energy: 2.055 local terms energy: -370.351536 where: bonds (distance) C4'-P energy: -64.980 bonds (distance) P-C4' energy: -65.953 flat angles C4'-P-C4' energy: -79.402 flat angles P-C4'-P energy: -50.034 tors. eta vs tors. theta energy: -109.983 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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1246.529742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.529742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.228687 (E_RNA) where: Base-Base interactions energy: -889.927 where: short stacking energy: -342.051 Base-Backbone interact. energy: -1.673 local terms energy: -355.628174 where: bonds (distance) C4'-P energy: -55.932 bonds (distance) P-C4' energy: -73.584 flat angles C4'-P-C4' energy: -71.218 flat angles P-C4'-P energy: -48.833 tors. eta vs tors. theta energy: -106.061 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1213.953275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.953275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.010847 (E_RNA) where: Base-Base interactions energy: -841.795 where: short stacking energy: -365.758 Base-Backbone interact. energy: -1.430 local terms energy: -371.786100 where: bonds (distance) C4'-P energy: -68.117 bonds (distance) P-C4' energy: -66.925 flat angles C4'-P-C4' energy: -75.611 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -113.309 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1131.007171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.007171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.962489 (E_RNA) where: Base-Base interactions energy: -793.312 where: short stacking energy: -335.965 Base-Backbone interact. energy: 1.392 local terms energy: -341.042954 where: bonds (distance) C4'-P energy: -63.996 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -70.696 flat angles P-C4'-P energy: -49.855 tors. eta vs tors. theta energy: -103.407 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1093.171376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.171376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.718742 (E_RNA) where: Base-Base interactions energy: -759.769 where: short stacking energy: -333.645 Base-Backbone interact. energy: -2.017 local terms energy: -331.933038 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -79.540 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -100.749 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1049.705862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.705862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.046555 (E_RNA) where: Base-Base interactions energy: -714.083 where: short stacking energy: -308.630 Base-Backbone interact. energy: 1.400 local terms energy: -338.363702 where: bonds (distance) C4'-P energy: -55.243 bonds (distance) P-C4' energy: -69.598 flat angles C4'-P-C4' energy: -70.476 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -99.926 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: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -989.879922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.879922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.677706 (E_RNA) where: Base-Base interactions energy: -713.925 where: short stacking energy: -297.406 Base-Backbone interact. energy: -1.384 local terms energy: -275.368757 where: bonds (distance) C4'-P energy: -55.606 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -85.136 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: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -962.883345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.883345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.204161 (E_RNA) where: Base-Base interactions energy: -665.848 where: short stacking energy: -277.092 Base-Backbone interact. energy: 3.688 local terms energy: -303.044497 where: bonds (distance) C4'-P energy: -55.313 bonds (distance) P-C4' energy: -69.045 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -43.011 tors. eta vs tors. theta energy: -80.784 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1342.124549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.124549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.406396 (E_RNA) where: Base-Base interactions energy: -952.325 where: short stacking energy: -390.689 Base-Backbone interact. energy: 1.245 local terms energy: -391.326305 where: bonds (distance) C4'-P energy: -70.659 bonds (distance) P-C4' energy: -70.973 flat angles C4'-P-C4' energy: -81.954 flat angles P-C4'-P energy: -53.642 tors. eta vs tors. theta energy: -114.099 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: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1317.391035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.391035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.182830 (E_RNA) where: Base-Base interactions energy: -909.131 where: short stacking energy: -404.229 Base-Backbone interact. energy: 0.208 local terms energy: -409.260011 where: bonds (distance) C4'-P energy: -68.327 bonds (distance) P-C4' energy: -71.071 flat angles C4'-P-C4' energy: -83.502 flat angles P-C4'-P energy: -60.416 tors. eta vs tors. theta energy: -125.945 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1245.796562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.796562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.813139 (E_RNA) where: Base-Base interactions energy: -866.154 where: short stacking energy: -370.339 Base-Backbone interact. energy: -1.041 local terms energy: -379.618729 where: bonds (distance) C4'-P energy: -64.664 bonds (distance) P-C4' energy: -69.933 flat angles C4'-P-C4' energy: -83.464 flat angles P-C4'-P energy: -47.671 tors. eta vs tors. theta energy: -113.887 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1245.497782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.497782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.310547 (E_RNA) where: Base-Base interactions energy: -881.976 where: short stacking energy: -365.485 Base-Backbone interact. energy: -1.570 local terms energy: -362.764571 where: bonds (distance) C4'-P energy: -70.827 bonds (distance) P-C4' energy: -63.811 flat angles C4'-P-C4' energy: -72.770 flat angles P-C4'-P energy: -43.932 tors. eta vs tors. theta energy: -111.425 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: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1196.371107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.371107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.457989 (E_RNA) where: Base-Base interactions energy: -826.043 where: short stacking energy: -357.518 Base-Backbone interact. energy: -0.706 local terms energy: -370.709374 where: bonds (distance) C4'-P energy: -72.942 bonds (distance) P-C4' energy: -63.731 flat angles C4'-P-C4' energy: -76.731 flat angles P-C4'-P energy: -49.518 tors. eta vs tors. theta energy: -107.787 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: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1121.264977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.264977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.190475 (E_RNA) where: Base-Base interactions energy: -782.076 where: short stacking energy: -335.586 Base-Backbone interact. energy: -0.217 local terms energy: -340.897310 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -67.663 flat angles C4'-P-C4' energy: -79.454 flat angles P-C4'-P energy: -48.675 tors. eta vs tors. theta energy: -103.012 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1110.815464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.815464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.283686 (E_RNA) where: Base-Base interactions energy: -768.893 where: short stacking energy: -327.599 Base-Backbone interact. energy: 0.343 local terms energy: -342.733091 where: bonds (distance) C4'-P energy: -63.990 bonds (distance) P-C4' energy: -60.097 flat angles C4'-P-C4' energy: -67.810 flat angles P-C4'-P energy: -44.446 tors. eta vs tors. theta energy: -106.391 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: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1030.509333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.509333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.153090 (E_RNA) where: Base-Base interactions energy: -716.320 where: short stacking energy: -310.900 Base-Backbone interact. energy: -1.096 local terms energy: -315.737561 where: bonds (distance) C4'-P energy: -61.096 bonds (distance) P-C4' energy: -64.548 flat angles C4'-P-C4' energy: -68.499 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -77.440 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1019.017356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.017356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.022341 (E_RNA) where: Base-Base interactions energy: -717.612 where: short stacking energy: -307.689 Base-Backbone interact. energy: 0.408 local terms energy: -302.818353 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -66.045 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -90.808 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: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -960.217424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.217424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.900108 (E_RNA) where: Base-Base interactions energy: -661.594 where: short stacking energy: -275.894 Base-Backbone interact. energy: 1.506 local terms energy: -301.811470 where: bonds (distance) C4'-P energy: -51.801 bonds (distance) P-C4' energy: -60.497 flat angles C4'-P-C4' energy: -68.710 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -82.431 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: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1328.994960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.994960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.437149 (E_RNA) where: Base-Base interactions energy: -937.691 where: short stacking energy: -374.282 Base-Backbone interact. energy: -0.730 local terms energy: -393.015721 where: bonds (distance) C4'-P energy: -68.177 bonds (distance) P-C4' energy: -72.381 flat angles C4'-P-C4' energy: -81.186 flat angles P-C4'-P energy: -52.570 tors. eta vs tors. theta energy: -118.701 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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1285.080281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.080281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.218295 (E_RNA) where: Base-Base interactions energy: -891.069 where: short stacking energy: -382.924 Base-Backbone interact. energy: -0.799 local terms energy: -394.350420 where: bonds (distance) C4'-P energy: -65.166 bonds (distance) P-C4' energy: -67.515 flat angles C4'-P-C4' energy: -74.541 flat angles P-C4'-P energy: -65.131 tors. eta vs tors. theta energy: -121.998 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1235.934931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.934931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.439527 (E_RNA) where: Base-Base interactions energy: -856.931 where: short stacking energy: -378.423 Base-Backbone interact. energy: -0.849 local terms energy: -378.659062 where: bonds (distance) C4'-P energy: -70.262 bonds (distance) P-C4' energy: -61.487 flat angles C4'-P-C4' energy: -82.466 flat angles P-C4'-P energy: -50.915 tors. eta vs tors. theta energy: -113.529 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1223.099306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.099306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.704181 (E_RNA) where: Base-Base interactions energy: -869.907 where: short stacking energy: -355.583 Base-Backbone interact. energy: 2.114 local terms energy: -355.911880 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -69.028 flat angles C4'-P-C4' energy: -69.844 flat angles P-C4'-P energy: -52.673 tors. eta vs tors. theta energy: -108.173 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: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1178.138416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.138416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.995425 (E_RNA) where: Base-Base interactions energy: -827.954 where: short stacking energy: -365.073 Base-Backbone interact. energy: 1.305 local terms energy: -352.346179 where: bonds (distance) C4'-P energy: -67.150 bonds (distance) P-C4' energy: -59.047 flat angles C4'-P-C4' energy: -67.607 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -116.649 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: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1142.428929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.428929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.186849 (E_RNA) where: Base-Base interactions energy: -776.127 where: short stacking energy: -326.344 Base-Backbone interact. energy: -0.925 local terms energy: -366.135287 where: bonds (distance) C4'-P energy: -70.697 bonds (distance) P-C4' energy: -66.833 flat angles C4'-P-C4' energy: -76.904 flat angles P-C4'-P energy: -56.354 tors. eta vs tors. theta energy: -95.348 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: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1120.354195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.354195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.423311 (E_RNA) where: Base-Base interactions energy: -766.800 where: short stacking energy: -329.067 Base-Backbone interact. energy: -0.553 local terms energy: -354.070835 where: bonds (distance) C4'-P energy: -64.504 bonds (distance) P-C4' energy: -66.505 flat angles C4'-P-C4' energy: -74.189 flat angles P-C4'-P energy: -48.265 tors. eta vs tors. theta energy: -100.608 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: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1034.308882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.308882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.636029 (E_RNA) where: Base-Base interactions energy: -714.296 where: short stacking energy: -298.730 Base-Backbone interact. energy: 0.498 local terms energy: -320.838490 where: bonds (distance) C4'-P energy: -68.206 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -77.191 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -85.733 Dist. restrs. and SS energy: 0.327 (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: 87 Temperature: 1.300000 Total energy: -982.687396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.687396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.847018 (E_RNA) where: Base-Base interactions energy: -712.777 where: short stacking energy: -290.543 Base-Backbone interact. energy: 8.098 local terms energy: -279.167931 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -62.921 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -70.642 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -991.100696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.100696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.414767 (E_RNA) where: Base-Base interactions energy: -687.021 where: short stacking energy: -284.857 Base-Backbone interact. energy: 1.022 local terms energy: -305.415413 where: bonds (distance) C4'-P energy: -59.095 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -65.116 flat angles P-C4'-P energy: -43.648 tors. eta vs tors. theta energy: -77.975 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1337.422039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.422039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.754777 (E_RNA) where: Base-Base interactions energy: -926.586 where: short stacking energy: -377.720 Base-Backbone interact. energy: -1.283 local terms energy: -409.885870 where: bonds (distance) C4'-P energy: -72.113 bonds (distance) P-C4' energy: -84.237 flat angles C4'-P-C4' energy: -73.056 flat angles P-C4'-P energy: -59.467 tors. eta vs tors. theta energy: -121.013 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: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1300.864736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.864736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.456839 (E_RNA) where: Base-Base interactions energy: -900.852 where: short stacking energy: -392.058 Base-Backbone interact. energy: 1.136 local terms energy: -401.741014 where: bonds (distance) C4'-P energy: -66.047 bonds (distance) P-C4' energy: -71.511 flat angles C4'-P-C4' energy: -78.624 flat angles P-C4'-P energy: -56.177 tors. eta vs tors. theta energy: -129.383 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: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1249.723359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.723359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.256235 (E_RNA) where: Base-Base interactions energy: -875.458 where: short stacking energy: -362.801 Base-Backbone interact. energy: -0.796 local terms energy: -374.002747 where: bonds (distance) C4'-P energy: -72.436 bonds (distance) P-C4' energy: -66.496 flat angles C4'-P-C4' energy: -75.050 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -117.237 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1225.690522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.690522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.184835 (E_RNA) where: Base-Base interactions energy: -846.483 where: short stacking energy: -360.798 Base-Backbone interact. energy: -0.576 local terms energy: -379.126295 where: bonds (distance) C4'-P energy: -69.083 bonds (distance) P-C4' energy: -66.476 flat angles C4'-P-C4' energy: -73.459 flat angles P-C4'-P energy: -51.954 tors. eta vs tors. theta energy: -118.154 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1190.005600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.005600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.350215 (E_RNA) where: Base-Base interactions energy: -833.728 where: short stacking energy: -344.761 Base-Backbone interact. energy: -0.921 local terms energy: -355.700707 where: bonds (distance) C4'-P energy: -71.426 bonds (distance) P-C4' energy: -61.612 flat angles C4'-P-C4' energy: -75.143 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -111.100 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1120.272618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.272618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.285767 (E_RNA) where: Base-Base interactions energy: -770.004 where: short stacking energy: -328.564 Base-Backbone interact. energy: 1.550 local terms energy: -352.832180 where: bonds (distance) C4'-P energy: -64.676 bonds (distance) P-C4' energy: -65.094 flat angles C4'-P-C4' energy: -76.768 flat angles P-C4'-P energy: -47.195 tors. eta vs tors. theta energy: -99.097 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: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1106.005161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.005161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.036722 (E_RNA) where: Base-Base interactions energy: -771.768 where: short stacking energy: -336.341 Base-Backbone interact. energy: -1.979 local terms energy: -333.289678 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -56.878 flat angles C4'-P-C4' energy: -74.518 flat angles P-C4'-P energy: -47.640 tors. eta vs tors. theta energy: -100.975 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: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1038.560279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.560279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.851062 (E_RNA) where: Base-Base interactions energy: -723.986 where: short stacking energy: -301.951 Base-Backbone interact. energy: -1.373 local terms energy: -314.492125 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -77.485 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -95.420 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -957.903907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.903907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.598031 (E_RNA) where: Base-Base interactions energy: -665.479 where: short stacking energy: -272.840 Base-Backbone interact. energy: -0.887 local terms energy: -292.232808 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -61.433 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -76.657 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -994.643739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.643739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.865128 (E_RNA) where: Base-Base interactions energy: -691.389 where: short stacking energy: -289.675 Base-Backbone interact. energy: 0.494 local terms energy: -304.969469 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -60.930 flat angles C4'-P-C4' energy: -65.525 flat angles P-C4'-P energy: -46.126 tors. eta vs tors. theta energy: -83.529 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: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1328.812972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.812972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.443454 (E_RNA) where: Base-Base interactions energy: -947.807 where: short stacking energy: -396.778 Base-Backbone interact. energy: -1.708 local terms energy: -379.928554 where: bonds (distance) C4'-P energy: -71.922 bonds (distance) P-C4' energy: -69.754 flat angles C4'-P-C4' energy: -69.313 flat angles P-C4'-P energy: -52.978 tors. eta vs tors. theta energy: -115.963 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1289.678741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.678741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.362661 (E_RNA) where: Base-Base interactions energy: -883.888 where: short stacking energy: -388.060 Base-Backbone interact. energy: -0.445 local terms energy: -406.029483 where: bonds (distance) C4'-P energy: -65.979 bonds (distance) P-C4' energy: -79.532 flat angles C4'-P-C4' energy: -77.851 flat angles P-C4'-P energy: -58.770 tors. eta vs tors. theta energy: -123.897 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: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1279.524855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.524855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.008752 (E_RNA) where: Base-Base interactions energy: -896.081 where: short stacking energy: -361.864 Base-Backbone interact. energy: -0.506 local terms energy: -384.421470 where: bonds (distance) C4'-P energy: -73.832 bonds (distance) P-C4' energy: -66.579 flat angles C4'-P-C4' energy: -79.959 flat angles P-C4'-P energy: -52.408 tors. eta vs tors. theta energy: -111.644 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: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1213.628334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.628334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.425679 (E_RNA) where: Base-Base interactions energy: -831.674 where: short stacking energy: -361.315 Base-Backbone interact. energy: -0.984 local terms energy: -381.767476 where: bonds (distance) C4'-P energy: -62.620 bonds (distance) P-C4' energy: -73.560 flat angles C4'-P-C4' energy: -73.293 flat angles P-C4'-P energy: -55.949 tors. eta vs tors. theta energy: -116.345 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: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1206.813500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.813500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.178001 (E_RNA) where: Base-Base interactions energy: -837.414 where: short stacking energy: -363.803 Base-Backbone interact. energy: -0.928 local terms energy: -369.836666 where: bonds (distance) C4'-P energy: -71.966 bonds (distance) P-C4' energy: -63.760 flat angles C4'-P-C4' energy: -69.843 flat angles P-C4'-P energy: -59.569 tors. eta vs tors. theta energy: -104.698 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: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1123.915537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.915537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.931623 (E_RNA) where: Base-Base interactions energy: -798.661 where: short stacking energy: -344.048 Base-Backbone interact. energy: -0.433 local terms energy: -326.837606 where: bonds (distance) C4'-P energy: -59.376 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -72.679 flat angles P-C4'-P energy: -50.136 tors. eta vs tors. theta energy: -98.562 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1154.609722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.609722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.066160 (E_RNA) where: Base-Base interactions energy: -834.884 where: short stacking energy: -367.914 Base-Backbone interact. energy: 0.138 local terms energy: -321.320550 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -72.898 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -107.730 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: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1048.939377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.939377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.391475 (E_RNA) where: Base-Base interactions energy: -726.410 where: short stacking energy: -312.698 Base-Backbone interact. energy: -0.441 local terms energy: -323.540454 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -65.548 flat angles C4'-P-C4' energy: -72.272 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -86.354 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: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -988.032789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.032789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.989119 (E_RNA) where: Base-Base interactions energy: -680.212 where: short stacking energy: -295.378 Base-Backbone interact. energy: -0.359 local terms energy: -308.417934 where: bonds (distance) C4'-P energy: -61.275 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -67.284 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -87.094 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -952.384641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.384641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.675415 (E_RNA) where: Base-Base interactions energy: -655.497 where: short stacking energy: -270.311 Base-Backbone interact. energy: -2.110 local terms energy: -296.068740 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -61.376 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -79.950 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1339.829164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.829164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.966887 (E_RNA) where: Base-Base interactions energy: -930.911 where: short stacking energy: -386.393 Base-Backbone interact. energy: -0.401 local terms energy: -409.654102 where: bonds (distance) C4'-P energy: -64.882 bonds (distance) P-C4' energy: -79.547 flat angles C4'-P-C4' energy: -88.950 flat angles P-C4'-P energy: -55.553 tors. eta vs tors. theta energy: -120.722 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1299.230804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.230804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.386052 (E_RNA) where: Base-Base interactions energy: -883.638 where: short stacking energy: -400.325 Base-Backbone interact. energy: -0.091 local terms energy: -416.656882 where: bonds (distance) C4'-P energy: -64.933 bonds (distance) P-C4' energy: -81.324 flat angles C4'-P-C4' energy: -82.880 flat angles P-C4'-P energy: -61.886 tors. eta vs tors. theta energy: -125.635 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1263.532172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.532172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.230421 (E_RNA) where: Base-Base interactions energy: -893.650 where: short stacking energy: -374.791 Base-Backbone interact. energy: -1.170 local terms energy: -369.410649 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -70.894 flat angles C4'-P-C4' energy: -77.586 flat angles P-C4'-P energy: -53.052 tors. eta vs tors. theta energy: -117.522 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1206.868798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.868798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.733206 (E_RNA) where: Base-Base interactions energy: -852.102 where: short stacking energy: -354.503 Base-Backbone interact. energy: -1.021 local terms energy: -355.610527 where: bonds (distance) C4'-P energy: -67.769 bonds (distance) P-C4' energy: -59.867 flat angles C4'-P-C4' energy: -69.249 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -116.930 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: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1186.917186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.917186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.337177 (E_RNA) where: Base-Base interactions energy: -826.516 where: short stacking energy: -350.781 Base-Backbone interact. energy: 0.129 local terms energy: -361.950427 where: bonds (distance) C4'-P energy: -64.648 bonds (distance) P-C4' energy: -60.699 flat angles C4'-P-C4' energy: -82.134 flat angles P-C4'-P energy: -50.837 tors. eta vs tors. theta energy: -103.631 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: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1159.224263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.224263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.448922 (E_RNA) where: Base-Base interactions energy: -794.041 where: short stacking energy: -346.969 Base-Backbone interact. energy: -1.704 local terms energy: -364.703867 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -67.486 flat angles C4'-P-C4' energy: -84.594 flat angles P-C4'-P energy: -46.585 tors. eta vs tors. theta energy: -105.729 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1139.284717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.284717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.079650 (E_RNA) where: Base-Base interactions energy: -813.976 where: short stacking energy: -337.958 Base-Backbone interact. energy: -0.686 local terms energy: -325.417438 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -68.574 flat angles P-C4'-P energy: -50.389 tors. eta vs tors. theta energy: -102.441 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1015.253874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.253874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.130388 (E_RNA) where: Base-Base interactions energy: -680.936 where: short stacking energy: -289.232 Base-Backbone interact. energy: -0.640 local terms energy: -334.554775 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -69.544 flat angles C4'-P-C4' energy: -77.443 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -89.838 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -977.122362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.122362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.966875 (E_RNA) where: Base-Base interactions energy: -663.666 where: short stacking energy: -290.491 Base-Backbone interact. energy: -0.638 local terms energy: -315.662417 where: bonds (distance) C4'-P energy: -59.814 bonds (distance) P-C4' energy: -63.058 flat angles C4'-P-C4' energy: -70.787 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -83.785 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1006.951922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.951922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.049526 (E_RNA) where: Base-Base interactions energy: -704.293 where: short stacking energy: -299.649 Base-Backbone interact. energy: -0.986 local terms energy: -302.770916 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -67.631 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -92.421 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: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1339.879645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.879645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.968525 (E_RNA) where: Base-Base interactions energy: -943.316 where: short stacking energy: -380.360 Base-Backbone interact. energy: -1.500 local terms energy: -396.151880 where: bonds (distance) C4'-P energy: -61.832 bonds (distance) P-C4' energy: -77.235 flat angles C4'-P-C4' energy: -88.052 flat angles P-C4'-P energy: -56.398 tors. eta vs tors. theta energy: -112.634 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1281.273120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.273120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.263467 (E_RNA) where: Base-Base interactions energy: -900.650 where: short stacking energy: -375.157 Base-Backbone interact. energy: -1.061 local terms energy: -380.552463 where: bonds (distance) C4'-P energy: -66.495 bonds (distance) P-C4' energy: -68.377 flat angles C4'-P-C4' energy: -75.600 flat angles P-C4'-P energy: -55.837 tors. eta vs tors. theta energy: -114.244 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: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1267.854381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.854381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.625320 (E_RNA) where: Base-Base interactions energy: -893.534 where: short stacking energy: -378.283 Base-Backbone interact. energy: -1.273 local terms energy: -374.818299 where: bonds (distance) C4'-P energy: -63.186 bonds (distance) P-C4' energy: -66.509 flat angles C4'-P-C4' energy: -74.400 flat angles P-C4'-P energy: -52.816 tors. eta vs tors. theta energy: -117.908 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: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1192.257237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.257237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.058653 (E_RNA) where: Base-Base interactions energy: -813.102 where: short stacking energy: -336.071 Base-Backbone interact. energy: -0.354 local terms energy: -379.603276 where: bonds (distance) C4'-P energy: -67.653 bonds (distance) P-C4' energy: -71.143 flat angles C4'-P-C4' energy: -79.468 flat angles P-C4'-P energy: -61.484 tors. eta vs tors. theta energy: -99.855 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1193.620574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.620574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.813648 (E_RNA) where: Base-Base interactions energy: -826.236 where: short stacking energy: -362.407 Base-Backbone interact. energy: -0.617 local terms energy: -367.960780 where: bonds (distance) C4'-P energy: -59.346 bonds (distance) P-C4' energy: -62.713 flat angles C4'-P-C4' energy: -82.430 flat angles P-C4'-P energy: -48.594 tors. eta vs tors. theta energy: -114.879 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1109.435457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.435457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.876292 (E_RNA) where: Base-Base interactions energy: -767.946 where: short stacking energy: -330.270 Base-Backbone interact. energy: -2.399 local terms energy: -340.531354 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -60.348 flat angles C4'-P-C4' energy: -67.910 flat angles P-C4'-P energy: -57.875 tors. eta vs tors. theta energy: -103.258 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1040.723293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.723293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.583800 (E_RNA) where: Base-Base interactions energy: -709.936 where: short stacking energy: -321.006 Base-Backbone interact. energy: -0.316 local terms energy: -331.331886 where: bonds (distance) C4'-P energy: -60.033 bonds (distance) P-C4' energy: -60.900 flat angles C4'-P-C4' energy: -76.939 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -99.993 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: 91 Temperature: 1.250000 Total energy: -1024.167492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.167492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.802952 (E_RNA) where: Base-Base interactions energy: -707.497 where: short stacking energy: -293.582 Base-Backbone interact. energy: -0.556 local terms energy: -316.750375 where: bonds (distance) C4'-P energy: -60.796 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -69.097 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -88.485 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: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -974.669454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.669454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.496585 (E_RNA) where: Base-Base interactions energy: -684.211 where: short stacking energy: -285.793 Base-Backbone interact. energy: -1.714 local terms energy: -289.571524 where: bonds (distance) C4'-P energy: -58.041 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -68.751 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -82.201 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -995.353041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.353041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.445597 (E_RNA) where: Base-Base interactions energy: -694.319 where: short stacking energy: -286.078 Base-Backbone interact. energy: -0.378 local terms energy: -301.748909 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -57.201 flat angles C4'-P-C4' energy: -67.674 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -86.381 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: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1330.930793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.930793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.691141 (E_RNA) where: Base-Base interactions energy: -937.744 where: short stacking energy: -391.341 Base-Backbone interact. energy: -1.313 local terms energy: -392.634311 where: bonds (distance) C4'-P energy: -65.298 bonds (distance) P-C4' energy: -65.638 flat angles C4'-P-C4' energy: -82.969 flat angles P-C4'-P energy: -55.763 tors. eta vs tors. theta energy: -122.966 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1290.113815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.113815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.477239 (E_RNA) where: Base-Base interactions energy: -894.776 where: short stacking energy: -390.919 Base-Backbone interact. energy: -2.239 local terms energy: -393.462558 where: bonds (distance) C4'-P energy: -69.830 bonds (distance) P-C4' energy: -67.878 flat angles C4'-P-C4' energy: -84.127 flat angles P-C4'-P energy: -52.995 tors. eta vs tors. theta energy: -118.633 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: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1270.876895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.876895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.312972 (E_RNA) where: Base-Base interactions energy: -888.810 where: short stacking energy: -362.808 Base-Backbone interact. energy: -1.910 local terms energy: -381.592677 where: bonds (distance) C4'-P energy: -62.821 bonds (distance) P-C4' energy: -72.515 flat angles C4'-P-C4' energy: -79.857 flat angles P-C4'-P energy: -58.510 tors. eta vs tors. theta energy: -107.889 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: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1209.327464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.327464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.981474 (E_RNA) where: Base-Base interactions energy: -830.111 where: short stacking energy: -348.685 Base-Backbone interact. energy: 1.402 local terms energy: -382.272360 where: bonds (distance) C4'-P energy: -65.508 bonds (distance) P-C4' energy: -77.480 flat angles C4'-P-C4' energy: -78.103 flat angles P-C4'-P energy: -59.035 tors. eta vs tors. theta energy: -102.146 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: 92 Temperature: 1.100000 Total energy: -1190.606149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.606149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.959179 (E_RNA) where: Base-Base interactions energy: -839.047 where: short stacking energy: -347.449 Base-Backbone interact. energy: -1.901 local terms energy: -350.011007 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -68.456 flat angles C4'-P-C4' energy: -80.200 flat angles P-C4'-P energy: -45.539 tors. eta vs tors. theta energy: -102.364 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: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1126.166957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.166957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.806595 (E_RNA) where: Base-Base interactions energy: -793.845 where: short stacking energy: -346.761 Base-Backbone interact. energy: -1.084 local terms energy: -331.877316 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -61.998 flat angles C4'-P-C4' energy: -73.835 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -98.944 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1062.707615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.707615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.859452 (E_RNA) where: Base-Base interactions energy: -730.350 where: short stacking energy: -298.703 Base-Backbone interact. energy: -0.510 local terms energy: -332.999223 where: bonds (distance) C4'-P energy: -70.096 bonds (distance) P-C4' energy: -66.908 flat angles C4'-P-C4' energy: -69.268 flat angles P-C4'-P energy: -48.480 tors. eta vs tors. theta energy: -78.248 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: 92 Temperature: 1.250000 Total energy: -1035.566929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.566929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.583635 (E_RNA) where: Base-Base interactions energy: -718.535 where: short stacking energy: -291.377 Base-Backbone interact. energy: -1.543 local terms energy: -316.505670 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -62.724 flat angles C4'-P-C4' energy: -74.220 flat angles P-C4'-P energy: -43.738 tors. eta vs tors. theta energy: -83.687 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1010.143971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.143971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.279212 (E_RNA) where: Base-Base interactions energy: -691.658 where: short stacking energy: -287.545 Base-Backbone interact. energy: -0.618 local terms energy: -320.003441 where: bonds (distance) C4'-P energy: -58.083 bonds (distance) P-C4' energy: -63.335 flat angles C4'-P-C4' energy: -72.730 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -85.076 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: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -975.008470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.008470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.019110 (E_RNA) where: Base-Base interactions energy: -690.844 where: short stacking energy: -283.890 Base-Backbone interact. energy: 0.093 local terms energy: -285.267372 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -70.052 flat angles P-C4'-P energy: -45.341 tors. eta vs tors. theta energy: -81.760 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: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1332.563873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.563873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.905560 (E_RNA) where: Base-Base interactions energy: -929.863 where: short stacking energy: -401.800 Base-Backbone interact. energy: -0.254 local terms energy: -402.787679 where: bonds (distance) C4'-P energy: -72.048 bonds (distance) P-C4' energy: -76.594 flat angles C4'-P-C4' energy: -81.318 flat angles P-C4'-P energy: -52.030 tors. eta vs tors. theta energy: -120.798 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1305.434066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.434066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.419860 (E_RNA) where: Base-Base interactions energy: -901.080 where: short stacking energy: -403.439 Base-Backbone interact. energy: -0.587 local terms energy: -404.752591 where: bonds (distance) C4'-P energy: -68.947 bonds (distance) P-C4' energy: -74.509 flat angles C4'-P-C4' energy: -77.490 flat angles P-C4'-P energy: -58.417 tors. eta vs tors. theta energy: -125.390 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1270.968253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.968253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.406184 (E_RNA) where: Base-Base interactions energy: -894.727 where: short stacking energy: -380.577 Base-Backbone interact. energy: -2.447 local terms energy: -375.232268 where: bonds (distance) C4'-P energy: -61.022 bonds (distance) P-C4' energy: -64.884 flat angles C4'-P-C4' energy: -81.159 flat angles P-C4'-P energy: -54.721 tors. eta vs tors. theta energy: -113.447 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1237.021443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.021443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.767823 (E_RNA) where: Base-Base interactions energy: -859.320 where: short stacking energy: -375.726 Base-Backbone interact. energy: 0.010 local terms energy: -378.457397 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -68.678 flat angles C4'-P-C4' energy: -76.626 flat angles P-C4'-P energy: -53.167 tors. eta vs tors. theta energy: -117.963 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1187.316899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.316899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.252988 (E_RNA) where: Base-Base interactions energy: -837.324 where: short stacking energy: -354.179 Base-Backbone interact. energy: 1.585 local terms energy: -353.514287 where: bonds (distance) C4'-P energy: -65.726 bonds (distance) P-C4' energy: -67.691 flat angles C4'-P-C4' energy: -62.365 flat angles P-C4'-P energy: -50.725 tors. eta vs tors. theta energy: -107.008 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: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1148.295650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.295650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.926964 (E_RNA) where: Base-Base interactions energy: -797.343 where: short stacking energy: -329.215 Base-Backbone interact. energy: -0.509 local terms energy: -352.075092 where: bonds (distance) C4'-P energy: -64.754 bonds (distance) P-C4' energy: -67.541 flat angles C4'-P-C4' energy: -71.828 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -106.423 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: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1102.517255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.517255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.085133 (E_RNA) where: Base-Base interactions energy: -767.021 where: short stacking energy: -339.472 Base-Backbone interact. energy: 1.045 local terms energy: -337.109692 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -68.492 flat angles C4'-P-C4' energy: -73.390 flat angles P-C4'-P energy: -50.174 tors. eta vs tors. theta energy: -101.491 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1002.701500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.701500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.183604 (E_RNA) where: Base-Base interactions energy: -706.220 where: short stacking energy: -306.175 Base-Backbone interact. energy: -0.592 local terms energy: -297.371764 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -62.835 flat angles C4'-P-C4' energy: -62.343 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -77.900 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: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -980.846315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.846315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.277224 (E_RNA) where: Base-Base interactions energy: -680.046 where: short stacking energy: -280.072 Base-Backbone interact. energy: -0.025 local terms energy: -301.206296 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -56.228 flat angles C4'-P-C4' energy: -64.523 flat angles P-C4'-P energy: -43.215 tors. eta vs tors. theta energy: -85.846 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: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -930.609505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.609505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.075863 (E_RNA) where: Base-Base interactions energy: -639.751 where: short stacking energy: -273.106 Base-Backbone interact. energy: -1.188 local terms energy: -291.137281 where: bonds (distance) C4'-P energy: -61.195 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -71.135 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1324.715032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.715032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.928605 (E_RNA) where: Base-Base interactions energy: -927.695 where: short stacking energy: -382.478 Base-Backbone interact. energy: -1.059 local terms energy: -396.173737 where: bonds (distance) C4'-P energy: -74.330 bonds (distance) P-C4' energy: -76.232 flat angles C4'-P-C4' energy: -88.228 flat angles P-C4'-P energy: -48.468 tors. eta vs tors. theta energy: -108.917 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1280.734525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.734525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.635977 (E_RNA) where: Base-Base interactions energy: -869.878 where: short stacking energy: -391.897 Base-Backbone interact. energy: -2.302 local terms energy: -409.456280 where: bonds (distance) C4'-P energy: -74.949 bonds (distance) P-C4' energy: -69.179 flat angles C4'-P-C4' energy: -87.118 flat angles P-C4'-P energy: -58.655 tors. eta vs tors. theta energy: -119.554 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1254.426710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.426710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.249863 (E_RNA) where: Base-Base interactions energy: -870.022 where: short stacking energy: -373.174 Base-Backbone interact. energy: -1.410 local terms energy: -385.818187 where: bonds (distance) C4'-P energy: -68.869 bonds (distance) P-C4' energy: -69.544 flat angles C4'-P-C4' energy: -74.677 flat angles P-C4'-P energy: -49.387 tors. eta vs tors. theta energy: -123.342 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: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1225.357141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.357141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.430081 (E_RNA) where: Base-Base interactions energy: -859.358 where: short stacking energy: -337.517 Base-Backbone interact. energy: -1.351 local terms energy: -365.721081 where: bonds (distance) C4'-P energy: -59.087 bonds (distance) P-C4' energy: -72.120 flat angles C4'-P-C4' energy: -78.015 flat angles P-C4'-P energy: -54.470 tors. eta vs tors. theta energy: -102.028 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1166.276316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.276316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.181052 (E_RNA) where: Base-Base interactions energy: -805.742 where: short stacking energy: -342.053 Base-Backbone interact. energy: 0.213 local terms energy: -361.652198 where: bonds (distance) C4'-P energy: -59.753 bonds (distance) P-C4' energy: -65.848 flat angles C4'-P-C4' energy: -69.238 flat angles P-C4'-P energy: -54.429 tors. eta vs tors. theta energy: -112.384 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1148.853410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.853410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.971869 (E_RNA) where: Base-Base interactions energy: -798.377 where: short stacking energy: -360.101 Base-Backbone interact. energy: -1.266 local terms energy: -351.328898 where: bonds (distance) C4'-P energy: -61.235 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -75.162 flat angles P-C4'-P energy: -54.139 tors. eta vs tors. theta energy: -112.630 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: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1093.980953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.980953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.566100 (E_RNA) where: Base-Base interactions energy: -736.485 where: short stacking energy: -325.003 Base-Backbone interact. energy: -0.347 local terms energy: -357.733907 where: bonds (distance) C4'-P energy: -63.948 bonds (distance) P-C4' energy: -62.266 flat angles C4'-P-C4' energy: -71.313 flat angles P-C4'-P energy: -53.747 tors. eta vs tors. theta energy: -106.459 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: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1001.699552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.699552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.623321 (E_RNA) where: Base-Base interactions energy: -700.024 where: short stacking energy: -283.227 Base-Backbone interact. energy: 0.580 local terms energy: -304.180186 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -59.987 flat angles C4'-P-C4' energy: -75.237 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -77.625 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -979.224817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.224817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.926282 (E_RNA) where: Base-Base interactions energy: -685.528 where: short stacking energy: -297.441 Base-Backbone interact. energy: -1.069 local terms energy: -294.329454 where: bonds (distance) C4'-P energy: -63.661 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -49.097 tors. eta vs tors. theta energy: -81.673 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -951.127071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.127071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.641356 (E_RNA) where: Base-Base interactions energy: -663.492 where: short stacking energy: -275.213 Base-Backbone interact. energy: 0.541 local terms energy: -288.690442 where: bonds (distance) C4'-P energy: -60.881 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -68.325 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -73.862 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1327.397644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.397644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.128011 (E_RNA) where: Base-Base interactions energy: -932.939 where: short stacking energy: -395.389 Base-Backbone interact. energy: -0.726 local terms energy: -394.462637 where: bonds (distance) C4'-P energy: -73.201 bonds (distance) P-C4' energy: -76.919 flat angles C4'-P-C4' energy: -74.379 flat angles P-C4'-P energy: -50.041 tors. eta vs tors. theta energy: -119.924 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1298.757208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.757208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.580911 (E_RNA) where: Base-Base interactions energy: -899.210 where: short stacking energy: -399.376 Base-Backbone interact. energy: -1.286 local terms energy: -399.085435 where: bonds (distance) C4'-P energy: -63.384 bonds (distance) P-C4' energy: -76.362 flat angles C4'-P-C4' energy: -78.361 flat angles P-C4'-P energy: -60.505 tors. eta vs tors. theta energy: -120.473 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1254.965397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.965397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.802304 (E_RNA) where: Base-Base interactions energy: -861.235 where: short stacking energy: -372.045 Base-Backbone interact. energy: -1.500 local terms energy: -393.067463 where: bonds (distance) C4'-P energy: -59.737 bonds (distance) P-C4' energy: -79.145 flat angles C4'-P-C4' energy: -80.593 flat angles P-C4'-P energy: -59.251 tors. eta vs tors. theta energy: -114.341 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1220.238882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.238882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.829517 (E_RNA) where: Base-Base interactions energy: -867.302 where: short stacking energy: -364.599 Base-Backbone interact. energy: -1.160 local terms energy: -354.367777 where: bonds (distance) C4'-P energy: -63.238 bonds (distance) P-C4' energy: -59.216 flat angles C4'-P-C4' energy: -75.443 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -109.072 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: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1179.090306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.090306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.964825 (E_RNA) where: Base-Base interactions energy: -795.106 where: short stacking energy: -349.351 Base-Backbone interact. energy: 0.245 local terms energy: -385.104528 where: bonds (distance) C4'-P energy: -73.480 bonds (distance) P-C4' energy: -73.494 flat angles C4'-P-C4' energy: -77.359 flat angles P-C4'-P energy: -48.069 tors. eta vs tors. theta energy: -112.702 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: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1117.466606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.466606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.707426 (E_RNA) where: Base-Base interactions energy: -768.974 where: short stacking energy: -331.250 Base-Backbone interact. energy: 0.682 local terms energy: -349.415108 where: bonds (distance) C4'-P energy: -67.766 bonds (distance) P-C4' energy: -58.494 flat angles C4'-P-C4' energy: -65.282 flat angles P-C4'-P energy: -53.977 tors. eta vs tors. theta energy: -103.897 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1092.720267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.720267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.002211 (E_RNA) where: Base-Base interactions energy: -777.394 where: short stacking energy: -345.565 Base-Backbone interact. energy: -1.840 local terms energy: -314.768036 where: bonds (distance) C4'-P energy: -55.857 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -74.953 flat angles P-C4'-P energy: -46.393 tors. eta vs tors. theta energy: -97.128 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: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1003.716606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.716606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.027328 (E_RNA) where: Base-Base interactions energy: -688.298 where: short stacking energy: -283.578 Base-Backbone interact. energy: 0.456 local terms energy: -317.184587 where: bonds (distance) C4'-P energy: -67.216 bonds (distance) P-C4' energy: -73.239 flat angles C4'-P-C4' energy: -68.930 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -73.716 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -958.648185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.648185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.391968 (E_RNA) where: Base-Base interactions energy: -672.142 where: short stacking energy: -275.850 Base-Backbone interact. energy: -2.069 local terms energy: -285.180617 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -60.047 flat angles C4'-P-C4' energy: -71.329 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -75.324 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: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -967.411765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.411765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.216709 (E_RNA) where: Base-Base interactions energy: -662.006 where: short stacking energy: -274.864 Base-Backbone interact. energy: -0.714 local terms energy: -306.496693 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -63.280 flat angles C4'-P-C4' energy: -77.381 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -81.147 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: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1356.644655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.644655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.150101 (E_RNA) where: Base-Base interactions energy: -941.601 where: short stacking energy: -401.903 Base-Backbone interact. energy: -0.445 local terms energy: -416.104131 where: bonds (distance) C4'-P energy: -75.459 bonds (distance) P-C4' energy: -78.513 flat angles C4'-P-C4' energy: -86.412 flat angles P-C4'-P energy: -54.689 tors. eta vs tors. theta energy: -121.031 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: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1299.244533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.244533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.172985 (E_RNA) where: Base-Base interactions energy: -899.387 where: short stacking energy: -394.441 Base-Backbone interact. energy: -1.796 local terms energy: -398.990339 where: bonds (distance) C4'-P energy: -72.478 bonds (distance) P-C4' energy: -76.421 flat angles C4'-P-C4' energy: -79.474 flat angles P-C4'-P energy: -52.847 tors. eta vs tors. theta energy: -117.771 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1271.127456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.127456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.015318 (E_RNA) where: Base-Base interactions energy: -886.010 where: short stacking energy: -381.117 Base-Backbone interact. energy: -0.130 local terms energy: -385.875110 where: bonds (distance) C4'-P energy: -71.239 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -72.079 flat angles P-C4'-P energy: -63.356 tors. eta vs tors. theta energy: -120.225 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: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1226.168138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.168138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.187404 (E_RNA) where: Base-Base interactions energy: -862.909 where: short stacking energy: -347.734 Base-Backbone interact. energy: -1.141 local terms energy: -363.137687 where: bonds (distance) C4'-P energy: -71.281 bonds (distance) P-C4' energy: -65.865 flat angles C4'-P-C4' energy: -74.612 flat angles P-C4'-P energy: -46.811 tors. eta vs tors. theta energy: -104.569 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1157.422122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.422122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.841969 (E_RNA) where: Base-Base interactions energy: -800.058 where: short stacking energy: -354.934 Base-Backbone interact. energy: 0.799 local terms energy: -361.583152 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -66.655 flat angles C4'-P-C4' energy: -76.794 flat angles P-C4'-P energy: -49.333 tors. eta vs tors. theta energy: -112.544 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1143.814638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.814638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.346151 (E_RNA) where: Base-Base interactions energy: -785.488 where: short stacking energy: -337.676 Base-Backbone interact. energy: -1.491 local terms energy: -357.367396 where: bonds (distance) C4'-P energy: -67.520 bonds (distance) P-C4' energy: -70.602 flat angles C4'-P-C4' energy: -69.595 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -104.292 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1117.862651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.862651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.821573 (E_RNA) where: Base-Base interactions energy: -799.939 where: short stacking energy: -351.801 Base-Backbone interact. energy: -0.683 local terms energy: -323.199675 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -73.859 flat angles P-C4'-P energy: -47.043 tors. eta vs tors. theta energy: -106.355 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1002.444233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.444233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.086954 (E_RNA) where: Base-Base interactions energy: -683.379 where: short stacking energy: -282.059 Base-Backbone interact. energy: -1.007 local terms energy: -318.700381 where: bonds (distance) C4'-P energy: -64.455 bonds (distance) P-C4' energy: -62.532 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -56.028 tors. eta vs tors. theta energy: -80.223 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: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -995.369970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.369970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.460650 (E_RNA) where: Base-Base interactions energy: -695.071 where: short stacking energy: -298.670 Base-Backbone interact. energy: 2.349 local terms energy: -303.737827 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -66.357 flat angles C4'-P-C4' energy: -71.308 flat angles P-C4'-P energy: -43.409 tors. eta vs tors. theta energy: -73.277 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -942.145628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.145628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.906208 (E_RNA) where: Base-Base interactions energy: -669.171 where: short stacking energy: -278.974 Base-Backbone interact. energy: -0.953 local terms energy: -272.782379 where: bonds (distance) C4'-P energy: -57.458 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -63.795 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: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1338.479912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.479912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.019429 (E_RNA) where: Base-Base interactions energy: -929.548 where: short stacking energy: -394.851 Base-Backbone interact. energy: -1.157 local terms energy: -408.314533 where: bonds (distance) C4'-P energy: -81.016 bonds (distance) P-C4' energy: -82.686 flat angles C4'-P-C4' energy: -77.134 flat angles P-C4'-P energy: -49.058 tors. eta vs tors. theta energy: -118.421 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1292.543080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.543080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.465718 (E_RNA) where: Base-Base interactions energy: -889.949 where: short stacking energy: -390.309 Base-Backbone interact. energy: -0.588 local terms energy: -402.928834 where: bonds (distance) C4'-P energy: -72.311 bonds (distance) P-C4' energy: -67.787 flat angles C4'-P-C4' energy: -80.264 flat angles P-C4'-P energy: -62.538 tors. eta vs tors. theta energy: -120.029 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1270.096246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.096246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.439861 (E_RNA) where: Base-Base interactions energy: -886.803 where: short stacking energy: -388.404 Base-Backbone interact. energy: -2.091 local terms energy: -381.545711 where: bonds (distance) C4'-P energy: -78.998 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -81.532 flat angles P-C4'-P energy: -48.491 tors. eta vs tors. theta energy: -114.623 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1235.901005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.901005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.642192 (E_RNA) where: Base-Base interactions energy: -855.502 where: short stacking energy: -353.818 Base-Backbone interact. energy: -0.118 local terms energy: -381.022705 where: bonds (distance) C4'-P energy: -75.817 bonds (distance) P-C4' energy: -61.804 flat angles C4'-P-C4' energy: -83.105 flat angles P-C4'-P energy: -48.604 tors. eta vs tors. theta energy: -111.693 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1142.727359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.727359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.677687 (E_RNA) where: Base-Base interactions energy: -779.875 where: short stacking energy: -341.896 Base-Backbone interact. energy: 0.046 local terms energy: -364.848299 where: bonds (distance) C4'-P energy: -78.823 bonds (distance) P-C4' energy: -58.823 flat angles C4'-P-C4' energy: -70.846 flat angles P-C4'-P energy: -49.146 tors. eta vs tors. theta energy: -107.211 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: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1167.708504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.708504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.035120 (E_RNA) where: Base-Base interactions energy: -816.046 where: short stacking energy: -328.384 Base-Backbone interact. energy: -1.018 local terms energy: -350.971021 where: bonds (distance) C4'-P energy: -60.977 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -75.822 flat angles P-C4'-P energy: -44.406 tors. eta vs tors. theta energy: -109.079 Dist. restrs. and SS energy: 0.327 (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: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1100.832927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.832927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.528165 (E_RNA) where: Base-Base interactions energy: -773.127 where: short stacking energy: -320.919 Base-Backbone interact. energy: -0.503 local terms energy: -329.898406 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -57.489 flat angles C4'-P-C4' energy: -81.955 flat angles P-C4'-P energy: -46.219 tors. eta vs tors. theta energy: -95.464 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -979.524274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.524274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.249121 (E_RNA) where: Base-Base interactions energy: -685.533 where: short stacking energy: -290.043 Base-Backbone interact. energy: -0.724 local terms energy: -293.991935 where: bonds (distance) C4'-P energy: -63.972 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -86.242 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -992.258128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.258128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.213645 (E_RNA) where: Base-Base interactions energy: -682.736 where: short stacking energy: -298.380 Base-Backbone interact. energy: -0.479 local terms energy: -310.998288 where: bonds (distance) C4'-P energy: -56.767 bonds (distance) P-C4' energy: -62.176 flat angles C4'-P-C4' energy: -63.527 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -82.725 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: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -999.245503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.245503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.481062 (E_RNA) where: Base-Base interactions energy: -686.910 where: short stacking energy: -299.987 Base-Backbone interact. energy: -0.890 local terms energy: -312.681213 where: bonds (distance) C4'-P energy: -66.629 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -70.794 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -87.186 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1320.352902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.352902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.405546 (E_RNA) where: Base-Base interactions energy: -908.767 where: short stacking energy: -390.334 Base-Backbone interact. energy: -1.611 local terms energy: -411.027098 where: bonds (distance) C4'-P energy: -81.852 bonds (distance) P-C4' energy: -65.891 flat angles C4'-P-C4' energy: -84.697 flat angles P-C4'-P energy: -57.020 tors. eta vs tors. theta energy: -121.567 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: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1302.638928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.638928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.092699 (E_RNA) where: Base-Base interactions energy: -897.590 where: short stacking energy: -378.941 Base-Backbone interact. energy: -0.639 local terms energy: -405.863595 where: bonds (distance) C4'-P energy: -73.711 bonds (distance) P-C4' energy: -69.859 flat angles C4'-P-C4' energy: -82.290 flat angles P-C4'-P energy: -60.899 tors. eta vs tors. theta energy: -119.104 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: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1273.216734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.216734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.724421 (E_RNA) where: Base-Base interactions energy: -876.807 where: short stacking energy: -387.212 Base-Backbone interact. energy: -0.932 local terms energy: -395.985725 where: bonds (distance) C4'-P energy: -61.969 bonds (distance) P-C4' energy: -64.601 flat angles C4'-P-C4' energy: -84.400 flat angles P-C4'-P energy: -65.420 tors. eta vs tors. theta energy: -119.596 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1241.691110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.691110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.566397 (E_RNA) where: Base-Base interactions energy: -883.516 where: short stacking energy: -348.725 Base-Backbone interact. energy: -1.733 local terms energy: -357.317836 where: bonds (distance) C4'-P energy: -63.898 bonds (distance) P-C4' energy: -59.565 flat angles C4'-P-C4' energy: -77.504 flat angles P-C4'-P energy: -52.807 tors. eta vs tors. theta energy: -103.543 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1169.505696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.505696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.338278 (E_RNA) where: Base-Base interactions energy: -819.211 where: short stacking energy: -350.501 Base-Backbone interact. energy: 1.076 local terms energy: -354.202828 where: bonds (distance) C4'-P energy: -64.928 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -75.764 flat angles P-C4'-P energy: -52.682 tors. eta vs tors. theta energy: -111.065 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: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1153.689326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.689326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.157766 (E_RNA) where: Base-Base interactions energy: -818.459 where: short stacking energy: -343.067 Base-Backbone interact. energy: 2.162 local terms energy: -337.860784 where: bonds (distance) C4'-P energy: -64.068 bonds (distance) P-C4' energy: -63.686 flat angles C4'-P-C4' energy: -69.304 flat angles P-C4'-P energy: -44.998 tors. eta vs tors. theta energy: -95.804 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: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1052.688960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.688960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.032951 (E_RNA) where: Base-Base interactions energy: -725.493 where: short stacking energy: -321.351 Base-Backbone interact. energy: -0.271 local terms energy: -328.268831 where: bonds (distance) C4'-P energy: -63.836 bonds (distance) P-C4' energy: -57.731 flat angles C4'-P-C4' energy: -70.501 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -88.495 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: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1087.397247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.397247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.297747 (E_RNA) where: Base-Base interactions energy: -761.778 where: short stacking energy: -313.756 Base-Backbone interact. energy: -0.710 local terms energy: -325.809934 where: bonds (distance) C4'-P energy: -65.396 bonds (distance) P-C4' energy: -63.053 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -93.289 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: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -951.466128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.466128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.025244 (E_RNA) where: Base-Base interactions energy: -642.567 where: short stacking energy: -250.938 Base-Backbone interact. energy: -0.855 local terms energy: -309.602703 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -73.276 flat angles C4'-P-C4' energy: -68.680 flat angles P-C4'-P energy: -44.744 tors. eta vs tors. theta energy: -64.579 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: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -938.713712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.713712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.757437 (E_RNA) where: Base-Base interactions energy: -668.850 where: short stacking energy: -279.072 Base-Backbone interact. energy: 0.148 local terms energy: -271.055518 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -73.329 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: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1323.258131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.258131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.825998 (E_RNA) where: Base-Base interactions energy: -925.575 where: short stacking energy: -401.998 Base-Backbone interact. energy: -0.363 local terms energy: -397.888087 where: bonds (distance) C4'-P energy: -68.358 bonds (distance) P-C4' energy: -70.395 flat angles C4'-P-C4' energy: -85.117 flat angles P-C4'-P energy: -54.304 tors. eta vs tors. theta energy: -119.715 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1316.748533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.748533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.460723 (E_RNA) where: Base-Base interactions energy: -917.182 where: short stacking energy: -373.227 Base-Backbone interact. energy: -0.505 local terms energy: -399.773576 where: bonds (distance) C4'-P energy: -67.950 bonds (distance) P-C4' energy: -71.958 flat angles C4'-P-C4' energy: -85.702 flat angles P-C4'-P energy: -57.798 tors. eta vs tors. theta energy: -116.366 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1247.283234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.283234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.699745 (E_RNA) where: Base-Base interactions energy: -846.258 where: short stacking energy: -370.552 Base-Backbone interact. energy: -0.706 local terms energy: -402.735963 where: bonds (distance) C4'-P energy: -63.987 bonds (distance) P-C4' energy: -77.457 flat angles C4'-P-C4' energy: -86.601 flat angles P-C4'-P energy: -57.379 tors. eta vs tors. theta energy: -117.312 Dist. restrs. and SS energy: 2.417 (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: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1244.126963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.126963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.615450 (E_RNA) where: Base-Base interactions energy: -864.239 where: short stacking energy: -383.744 Base-Backbone interact. energy: -2.718 local terms energy: -378.658624 where: bonds (distance) C4'-P energy: -62.130 bonds (distance) P-C4' energy: -75.162 flat angles C4'-P-C4' energy: -75.233 flat angles P-C4'-P energy: -55.097 tors. eta vs tors. theta energy: -111.038 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1186.868152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.868152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.197034 (E_RNA) where: Base-Base interactions energy: -798.656 where: short stacking energy: -358.496 Base-Backbone interact. energy: -1.567 local terms energy: -387.974899 where: bonds (distance) C4'-P energy: -67.666 bonds (distance) P-C4' energy: -72.403 flat angles C4'-P-C4' energy: -83.532 flat angles P-C4'-P energy: -47.936 tors. eta vs tors. theta energy: -116.438 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: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1163.475883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.475883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.649765 (E_RNA) where: Base-Base interactions energy: -833.529 where: short stacking energy: -339.791 Base-Backbone interact. energy: -1.239 local terms energy: -329.882160 where: bonds (distance) C4'-P energy: -62.134 bonds (distance) P-C4' energy: -57.602 flat angles C4'-P-C4' energy: -66.729 flat angles P-C4'-P energy: -47.250 tors. eta vs tors. theta energy: -96.168 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: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1060.005435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.005435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.281255 (E_RNA) where: Base-Base interactions energy: -728.952 where: short stacking energy: -305.453 Base-Backbone interact. energy: -2.496 local terms energy: -329.832711 where: bonds (distance) C4'-P energy: -56.421 bonds (distance) P-C4' energy: -71.427 flat angles C4'-P-C4' energy: -68.431 flat angles P-C4'-P energy: -50.040 tors. eta vs tors. theta energy: -83.514 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1011.335132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.335132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.021573 (E_RNA) where: Base-Base interactions energy: -707.339 where: short stacking energy: -305.655 Base-Backbone interact. energy: -0.741 local terms energy: -304.941640 where: bonds (distance) C4'-P energy: -58.241 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -63.647 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -80.472 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: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1010.891552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.891552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.150415 (E_RNA) where: Base-Base interactions energy: -705.681 where: short stacking energy: -292.827 Base-Backbone interact. energy: 0.386 local terms energy: -306.856216 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -67.767 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -84.121 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: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -964.825795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.825795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.521173 (E_RNA) where: Base-Base interactions energy: -675.097 where: short stacking energy: -279.693 Base-Backbone interact. energy: -0.790 local terms energy: -291.634213 where: bonds (distance) C4'-P energy: -60.795 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -64.610 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -83.482 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: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1348.739880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.739880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.259787 (E_RNA) where: Base-Base interactions energy: -955.935 where: short stacking energy: -387.400 Base-Backbone interact. energy: -1.574 local terms energy: -392.750628 where: bonds (distance) C4'-P energy: -77.017 bonds (distance) P-C4' energy: -64.669 flat angles C4'-P-C4' energy: -83.476 flat angles P-C4'-P energy: -57.353 tors. eta vs tors. theta energy: -110.236 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1301.757087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.757087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.909570 (E_RNA) where: Base-Base interactions energy: -914.219 where: short stacking energy: -381.024 Base-Backbone interact. energy: -2.522 local terms energy: -386.168549 where: bonds (distance) C4'-P energy: -72.173 bonds (distance) P-C4' energy: -66.713 flat angles C4'-P-C4' energy: -78.441 flat angles P-C4'-P energy: -53.036 tors. eta vs tors. theta energy: -115.805 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1249.774603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.774603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.243710 (E_RNA) where: Base-Base interactions energy: -867.505 where: short stacking energy: -371.342 Base-Backbone interact. energy: 0.065 local terms energy: -383.803390 where: bonds (distance) C4'-P energy: -68.459 bonds (distance) P-C4' energy: -63.186 flat angles C4'-P-C4' energy: -81.517 flat angles P-C4'-P energy: -58.023 tors. eta vs tors. theta energy: -112.618 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1226.682955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.682955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.333622 (E_RNA) where: Base-Base interactions energy: -863.751 where: short stacking energy: -359.608 Base-Backbone interact. energy: -0.631 local terms energy: -363.952070 where: bonds (distance) C4'-P energy: -58.229 bonds (distance) P-C4' energy: -68.550 flat angles C4'-P-C4' energy: -79.559 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -112.547 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1212.279310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.279310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.082745 (E_RNA) where: Base-Base interactions energy: -855.062 where: short stacking energy: -361.921 Base-Backbone interact. energy: -1.731 local terms energy: -356.289804 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -61.243 flat angles C4'-P-C4' energy: -73.307 flat angles P-C4'-P energy: -47.959 tors. eta vs tors. theta energy: -111.724 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: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1160.291711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.291711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.523620 (E_RNA) where: Base-Base interactions energy: -804.966 where: short stacking energy: -359.703 Base-Backbone interact. energy: 1.314 local terms energy: -358.871784 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -65.569 flat angles C4'-P-C4' energy: -75.519 flat angles P-C4'-P energy: -54.158 tors. eta vs tors. theta energy: -104.122 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: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1071.162082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.162082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.758999 (E_RNA) where: Base-Base interactions energy: -754.157 where: short stacking energy: -303.331 Base-Backbone interact. energy: -0.584 local terms energy: -317.017827 where: bonds (distance) C4'-P energy: -60.844 bonds (distance) P-C4' energy: -61.032 flat angles C4'-P-C4' energy: -74.265 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -90.325 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: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1009.866812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.866812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.399698 (E_RNA) where: Base-Base interactions energy: -712.815 where: short stacking energy: -292.627 Base-Backbone interact. energy: 0.871 local terms energy: -298.455247 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -73.675 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -78.031 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: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -960.452241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.452241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.809282 (E_RNA) where: Base-Base interactions energy: -674.518 where: short stacking energy: -285.747 Base-Backbone interact. energy: -0.341 local terms energy: -287.950258 where: bonds (distance) C4'-P energy: -54.691 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -47.175 tors. eta vs tors. theta energy: -79.523 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: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1019.099135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.099135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.593541 (E_RNA) where: Base-Base interactions energy: -703.390 where: short stacking energy: -295.211 Base-Backbone interact. energy: -0.722 local terms energy: -316.481064 where: bonds (distance) C4'-P energy: -64.135 bonds (distance) P-C4' energy: -60.668 flat angles C4'-P-C4' energy: -62.763 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -82.917 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: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1353.905443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.905443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.045505 (E_RNA) where: Base-Base interactions energy: -960.616 where: short stacking energy: -389.049 Base-Backbone interact. energy: -1.080 local terms energy: -393.349999 where: bonds (distance) C4'-P energy: -65.258 bonds (distance) P-C4' energy: -73.447 flat angles C4'-P-C4' energy: -80.167 flat angles P-C4'-P energy: -58.709 tors. eta vs tors. theta energy: -115.769 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1304.528167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.528167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.418930 (E_RNA) where: Base-Base interactions energy: -904.175 where: short stacking energy: -372.790 Base-Backbone interact. energy: 1.044 local terms energy: -402.288240 where: bonds (distance) C4'-P energy: -75.684 bonds (distance) P-C4' energy: -73.873 flat angles C4'-P-C4' energy: -80.089 flat angles P-C4'-P energy: -58.821 tors. eta vs tors. theta energy: -113.822 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1263.955132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.955132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.204571 (E_RNA) where: Base-Base interactions energy: -867.198 where: short stacking energy: -372.680 Base-Backbone interact. energy: -1.929 local terms energy: -397.078056 where: bonds (distance) C4'-P energy: -64.949 bonds (distance) P-C4' energy: -74.497 flat angles C4'-P-C4' energy: -87.061 flat angles P-C4'-P energy: -52.709 tors. eta vs tors. theta energy: -117.862 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1225.654245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.654245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.511734 (E_RNA) where: Base-Base interactions energy: -868.220 where: short stacking energy: -362.309 Base-Backbone interact. energy: -0.534 local terms energy: -357.757947 where: bonds (distance) C4'-P energy: -64.243 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -75.517 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -114.501 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1234.526938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.526938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.357761 (E_RNA) where: Base-Base interactions energy: -875.540 where: short stacking energy: -360.080 Base-Backbone interact. energy: -0.875 local terms energy: -358.942846 where: bonds (distance) C4'-P energy: -57.575 bonds (distance) P-C4' energy: -64.566 flat angles C4'-P-C4' energy: -80.020 flat angles P-C4'-P energy: -52.241 tors. eta vs tors. theta energy: -104.541 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1144.585600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.585600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.896707 (E_RNA) where: Base-Base interactions energy: -806.972 where: short stacking energy: -348.678 Base-Backbone interact. energy: -1.515 local terms energy: -337.410039 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -63.362 flat angles C4'-P-C4' energy: -74.712 flat angles P-C4'-P energy: -48.524 tors. eta vs tors. theta energy: -104.933 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: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1072.906692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.906692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.574516 (E_RNA) where: Base-Base interactions energy: -744.794 where: short stacking energy: -319.969 Base-Backbone interact. energy: -0.867 local terms energy: -327.913503 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -59.468 flat angles C4'-P-C4' energy: -79.721 flat angles P-C4'-P energy: -53.984 tors. eta vs tors. theta energy: -84.304 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: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -989.459646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.459646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.859239 (E_RNA) where: Base-Base interactions energy: -672.298 where: short stacking energy: -292.770 Base-Backbone interact. energy: -0.251 local terms energy: -317.309350 where: bonds (distance) C4'-P energy: -62.824 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -70.493 flat angles P-C4'-P energy: -49.911 tors. eta vs tors. theta energy: -83.291 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -978.191903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.191903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.156077 (E_RNA) where: Base-Base interactions energy: -683.438 where: short stacking energy: -282.573 Base-Backbone interact. energy: -3.179 local terms energy: -292.539058 where: bonds (distance) C4'-P energy: -54.183 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -68.565 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -78.285 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: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1019.229450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.229450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.669848 (E_RNA) where: Base-Base interactions energy: -732.882 where: short stacking energy: -291.033 Base-Backbone interact. energy: -1.944 local terms energy: -284.843782 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -86.359 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1346.543260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.543260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.386693 (E_RNA) where: Base-Base interactions energy: -960.999 where: short stacking energy: -379.407 Base-Backbone interact. energy: -1.712 local terms energy: -384.675028 where: bonds (distance) C4'-P energy: -65.675 bonds (distance) P-C4' energy: -80.488 flat angles C4'-P-C4' energy: -79.756 flat angles P-C4'-P energy: -50.541 tors. eta vs tors. theta energy: -108.215 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1299.275319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.275319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.644992 (E_RNA) where: Base-Base interactions energy: -934.102 where: short stacking energy: -382.690 Base-Backbone interact. energy: -1.539 local terms energy: -365.003907 where: bonds (distance) C4'-P energy: -56.225 bonds (distance) P-C4' energy: -71.725 flat angles C4'-P-C4' energy: -77.930 flat angles P-C4'-P energy: -49.040 tors. eta vs tors. theta energy: -110.084 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: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1268.254474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.254474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.367702 (E_RNA) where: Base-Base interactions energy: -881.263 where: short stacking energy: -382.573 Base-Backbone interact. energy: -0.938 local terms energy: -387.167238 where: bonds (distance) C4'-P energy: -61.291 bonds (distance) P-C4' energy: -71.071 flat angles C4'-P-C4' energy: -86.870 flat angles P-C4'-P energy: -49.232 tors. eta vs tors. theta energy: -118.704 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1253.824618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.824618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.611104 (E_RNA) where: Base-Base interactions energy: -881.722 where: short stacking energy: -382.241 Base-Backbone interact. energy: -0.573 local terms energy: -374.315291 where: bonds (distance) C4'-P energy: -63.293 bonds (distance) P-C4' energy: -59.133 flat angles C4'-P-C4' energy: -77.607 flat angles P-C4'-P energy: -52.245 tors. eta vs tors. theta energy: -122.037 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: 102 Temperature: 1.100000 Total energy: -1238.544543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.544543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.010041 (E_RNA) where: Base-Base interactions energy: -867.339 where: short stacking energy: -351.887 Base-Backbone interact. energy: -0.683 local terms energy: -370.987371 where: bonds (distance) C4'-P energy: -63.278 bonds (distance) P-C4' energy: -63.098 flat angles C4'-P-C4' energy: -73.133 flat angles P-C4'-P energy: -55.410 tors. eta vs tors. theta energy: -116.068 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1125.411503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.411503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.069203 (E_RNA) where: Base-Base interactions energy: -786.313 where: short stacking energy: -345.091 Base-Backbone interact. energy: -0.521 local terms energy: -340.235638 where: bonds (distance) C4'-P energy: -56.097 bonds (distance) P-C4' energy: -66.648 flat angles C4'-P-C4' energy: -70.711 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -107.629 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1021.815147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.815147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.576054 (E_RNA) where: Base-Base interactions energy: -713.641 where: short stacking energy: -290.252 Base-Backbone interact. energy: -1.690 local terms energy: -307.244816 where: bonds (distance) C4'-P energy: -59.455 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -73.910 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -77.004 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1027.928725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.928725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.499427 (E_RNA) where: Base-Base interactions energy: -725.814 where: short stacking energy: -297.029 Base-Backbone interact. energy: -2.199 local terms energy: -302.486088 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -66.968 flat angles P-C4'-P energy: -47.448 tors. eta vs tors. theta energy: -86.343 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: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1053.229025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.229025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.934899 (E_RNA) where: Base-Base interactions energy: -733.022 where: short stacking energy: -298.058 Base-Backbone interact. energy: 0.416 local terms energy: -321.328338 where: bonds (distance) C4'-P energy: -61.243 bonds (distance) P-C4' energy: -59.947 flat angles C4'-P-C4' energy: -69.858 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -89.669 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -957.239660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.239660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.624573 (E_RNA) where: Base-Base interactions energy: -659.461 where: short stacking energy: -285.232 Base-Backbone interact. energy: -1.057 local terms energy: -298.106912 where: bonds (distance) C4'-P energy: -56.169 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -69.300 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -84.685 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: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1338.359758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.359758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.781790 (E_RNA) where: Base-Base interactions energy: -948.253 where: short stacking energy: -380.976 Base-Backbone interact. energy: -1.466 local terms energy: -389.062916 where: bonds (distance) C4'-P energy: -77.541 bonds (distance) P-C4' energy: -67.694 flat angles C4'-P-C4' energy: -86.125 flat angles P-C4'-P energy: -48.574 tors. eta vs tors. theta energy: -109.129 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1322.834881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.834881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.572430 (E_RNA) where: Base-Base interactions energy: -925.810 where: short stacking energy: -383.162 Base-Backbone interact. energy: -1.503 local terms energy: -396.259872 where: bonds (distance) C4'-P energy: -67.506 bonds (distance) P-C4' energy: -66.206 flat angles C4'-P-C4' energy: -86.835 flat angles P-C4'-P energy: -55.986 tors. eta vs tors. theta energy: -119.727 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: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1262.361452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.361452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.334644 (E_RNA) where: Base-Base interactions energy: -871.138 where: short stacking energy: -370.973 Base-Backbone interact. energy: -2.115 local terms energy: -390.082121 where: bonds (distance) C4'-P energy: -63.814 bonds (distance) P-C4' energy: -70.918 flat angles C4'-P-C4' energy: -76.471 flat angles P-C4'-P energy: -60.798 tors. eta vs tors. theta energy: -118.081 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1221.051908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.051908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.686482 (E_RNA) where: Base-Base interactions energy: -867.104 where: short stacking energy: -354.944 Base-Backbone interact. energy: 0.854 local terms energy: -355.436300 where: bonds (distance) C4'-P energy: -63.170 bonds (distance) P-C4' energy: -67.336 flat angles C4'-P-C4' energy: -79.074 flat angles P-C4'-P energy: -48.420 tors. eta vs tors. theta energy: -97.436 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: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1193.931274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.931274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.849421 (E_RNA) where: Base-Base interactions energy: -848.352 where: short stacking energy: -365.042 Base-Backbone interact. energy: -0.782 local terms energy: -345.715241 where: bonds (distance) C4'-P energy: -61.786 bonds (distance) P-C4' energy: -59.315 flat angles C4'-P-C4' energy: -65.472 flat angles P-C4'-P energy: -48.315 tors. eta vs tors. theta energy: -110.827 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1065.424780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.424780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.690906 (E_RNA) where: Base-Base interactions energy: -715.889 where: short stacking energy: -313.467 Base-Backbone interact. energy: -1.594 local terms energy: -349.207934 where: bonds (distance) C4'-P energy: -73.416 bonds (distance) P-C4' energy: -66.195 flat angles C4'-P-C4' energy: -77.782 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -91.417 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1086.788566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.788566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.134260 (E_RNA) where: Base-Base interactions energy: -764.498 where: short stacking energy: -327.550 Base-Backbone interact. energy: 2.449 local terms energy: -327.085020 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -69.450 flat angles P-C4'-P energy: -46.156 tors. eta vs tors. theta energy: -98.543 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: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1071.437881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.437881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.595320 (E_RNA) where: Base-Base interactions energy: -770.989 where: short stacking energy: -306.088 Base-Backbone interact. energy: -1.210 local terms energy: -304.396496 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -59.754 flat angles P-C4'-P energy: -48.422 tors. eta vs tors. theta energy: -86.353 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1000.904950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.904950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.003784 (E_RNA) where: Base-Base interactions energy: -713.903 where: short stacking energy: -283.796 Base-Backbone interact. energy: -1.103 local terms energy: -286.997677 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -64.703 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -78.988 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: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -940.765833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.765833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.722048 (E_RNA) where: Base-Base interactions energy: -654.217 where: short stacking energy: -266.272 Base-Backbone interact. energy: -0.649 local terms energy: -287.856054 where: bonds (distance) C4'-P energy: -57.528 bonds (distance) P-C4' energy: -61.501 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -48.550 tors. eta vs tors. theta energy: -68.772 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: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1345.347457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.347457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.825412 (E_RNA) where: Base-Base interactions energy: -940.826 where: short stacking energy: -372.157 Base-Backbone interact. energy: -1.292 local terms energy: -403.707010 where: bonds (distance) C4'-P energy: -67.458 bonds (distance) P-C4' energy: -83.026 flat angles C4'-P-C4' energy: -87.584 flat angles P-C4'-P energy: -54.894 tors. eta vs tors. theta energy: -110.745 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1308.969793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.969793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.442768 (E_RNA) where: Base-Base interactions energy: -913.370 where: short stacking energy: -378.087 Base-Backbone interact. energy: -0.316 local terms energy: -396.756591 where: bonds (distance) C4'-P energy: -68.834 bonds (distance) P-C4' energy: -70.255 flat angles C4'-P-C4' energy: -76.018 flat angles P-C4'-P energy: -60.532 tors. eta vs tors. theta energy: -121.117 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1274.401933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.401933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.133680 (E_RNA) where: Base-Base interactions energy: -887.331 where: short stacking energy: -383.120 Base-Backbone interact. energy: -0.652 local terms energy: -387.150445 where: bonds (distance) C4'-P energy: -69.893 bonds (distance) P-C4' energy: -76.190 flat angles C4'-P-C4' energy: -77.595 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -118.050 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1236.630660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.630660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.333645 (E_RNA) where: Base-Base interactions energy: -857.658 where: short stacking energy: -366.911 Base-Backbone interact. energy: -0.527 local terms energy: -380.147739 where: bonds (distance) C4'-P energy: -67.219 bonds (distance) P-C4' energy: -70.833 flat angles C4'-P-C4' energy: -74.188 flat angles P-C4'-P energy: -53.243 tors. eta vs tors. theta energy: -114.665 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: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1201.069447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.069447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.928229 (E_RNA) where: Base-Base interactions energy: -849.914 where: short stacking energy: -350.025 Base-Backbone interact. energy: -0.620 local terms energy: -352.393892 where: bonds (distance) C4'-P energy: -56.936 bonds (distance) P-C4' energy: -64.671 flat angles C4'-P-C4' energy: -71.660 flat angles P-C4'-P energy: -57.246 tors. eta vs tors. theta energy: -101.881 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: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1046.988729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.988729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.331123 (E_RNA) where: Base-Base interactions energy: -726.075 where: short stacking energy: -306.927 Base-Backbone interact. energy: -1.774 local terms energy: -320.482847 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -62.461 flat angles C4'-P-C4' energy: -74.002 flat angles P-C4'-P energy: -53.763 tors. eta vs tors. theta energy: -79.484 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1092.160191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.160191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.735830 (E_RNA) where: Base-Base interactions energy: -778.367 where: short stacking energy: -323.796 Base-Backbone interact. energy: -2.255 local terms energy: -312.113805 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -64.517 flat angles C4'-P-C4' energy: -65.635 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -90.243 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1110.260877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.260877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.150204 (E_RNA) where: Base-Base interactions energy: -784.887 where: short stacking energy: -336.404 Base-Backbone interact. energy: -1.625 local terms energy: -324.638145 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -75.292 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -103.899 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1015.149320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.149320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.001348 (E_RNA) where: Base-Base interactions energy: -710.206 where: short stacking energy: -289.440 Base-Backbone interact. energy: -1.217 local terms energy: -305.578216 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -63.062 flat angles C4'-P-C4' energy: -66.528 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -80.942 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: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -967.132382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.132382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.533132 (E_RNA) where: Base-Base interactions energy: -661.733 where: short stacking energy: -286.570 Base-Backbone interact. energy: -0.706 local terms energy: -307.093874 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -62.110 flat angles C4'-P-C4' energy: -68.538 flat angles P-C4'-P energy: -43.334 tors. eta vs tors. theta energy: -87.832 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: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1353.421341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.421341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.289906 (E_RNA) where: Base-Base interactions energy: -956.050 where: short stacking energy: -377.132 Base-Backbone interact. energy: -1.770 local terms energy: -397.469661 where: bonds (distance) C4'-P energy: -67.316 bonds (distance) P-C4' energy: -76.814 flat angles C4'-P-C4' energy: -82.798 flat angles P-C4'-P energy: -56.765 tors. eta vs tors. theta energy: -113.777 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: 105 Temperature: 0.950000 Total energy: -1299.974176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.974176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.373564 (E_RNA) where: Base-Base interactions energy: -921.099 where: short stacking energy: -379.332 Base-Backbone interact. energy: -1.174 local terms energy: -378.099809 where: bonds (distance) C4'-P energy: -58.525 bonds (distance) P-C4' energy: -71.167 flat angles C4'-P-C4' energy: -83.776 flat angles P-C4'-P energy: -54.463 tors. eta vs tors. theta energy: -110.170 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: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1268.708776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.708776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.680108 (E_RNA) where: Base-Base interactions energy: -882.558 where: short stacking energy: -387.225 Base-Backbone interact. energy: 0.047 local terms energy: -387.169134 where: bonds (distance) C4'-P energy: -70.775 bonds (distance) P-C4' energy: -67.151 flat angles C4'-P-C4' energy: -76.849 flat angles P-C4'-P energy: -48.925 tors. eta vs tors. theta energy: -123.469 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: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1255.847867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.847867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.363616 (E_RNA) where: Base-Base interactions energy: -883.806 where: short stacking energy: -350.745 Base-Backbone interact. energy: 1.017 local terms energy: -374.574604 where: bonds (distance) C4'-P energy: -62.952 bonds (distance) P-C4' energy: -63.374 flat angles C4'-P-C4' energy: -75.992 flat angles P-C4'-P energy: -58.838 tors. eta vs tors. theta energy: -113.418 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1213.327825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.327825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.402362 (E_RNA) where: Base-Base interactions energy: -868.525 where: short stacking energy: -365.142 Base-Backbone interact. energy: 0.651 local terms energy: -346.527778 where: bonds (distance) C4'-P energy: -59.413 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -71.969 flat angles P-C4'-P energy: -53.552 tors. eta vs tors. theta energy: -107.090 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: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1120.805688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.805688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.776152 (E_RNA) where: Base-Base interactions energy: -796.518 where: short stacking energy: -321.012 Base-Backbone interact. energy: 2.827 local terms energy: -329.085454 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -68.584 flat angles C4'-P-C4' energy: -72.394 flat angles P-C4'-P energy: -47.470 tors. eta vs tors. theta energy: -95.854 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: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1018.859362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.859362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.105903 (E_RNA) where: Base-Base interactions energy: -686.742 where: short stacking energy: -293.565 Base-Backbone interact. energy: -1.985 local terms energy: -331.378368 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -80.187 flat angles P-C4'-P energy: -46.896 tors. eta vs tors. theta energy: -92.171 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1073.706029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.706029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.281853 (E_RNA) where: Base-Base interactions energy: -736.419 where: short stacking energy: -326.623 Base-Backbone interact. energy: -0.316 local terms energy: -337.546658 where: bonds (distance) C4'-P energy: -56.471 bonds (distance) P-C4' energy: -68.541 flat angles C4'-P-C4' energy: -67.097 flat angles P-C4'-P energy: -49.535 tors. eta vs tors. theta energy: -95.902 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: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -978.161411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.161411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.849294 (E_RNA) where: Base-Base interactions energy: -676.333 where: short stacking energy: -284.696 Base-Backbone interact. energy: -0.597 local terms energy: -303.919694 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -64.007 flat angles C4'-P-C4' energy: -60.835 flat angles P-C4'-P energy: -46.804 tors. eta vs tors. theta energy: -81.020 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: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -930.561555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.561555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.390654 (E_RNA) where: Base-Base interactions energy: -637.514 where: short stacking energy: -248.918 Base-Backbone interact. energy: -0.309 local terms energy: -293.567566 where: bonds (distance) C4'-P energy: -60.840 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -62.734 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -70.122 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: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1327.941069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.941069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.610433 (E_RNA) where: Base-Base interactions energy: -936.429 where: short stacking energy: -379.879 Base-Backbone interact. energy: -1.226 local terms energy: -392.955543 where: bonds (distance) C4'-P energy: -74.387 bonds (distance) P-C4' energy: -72.709 flat angles C4'-P-C4' energy: -81.516 flat angles P-C4'-P energy: -53.169 tors. eta vs tors. theta energy: -111.174 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: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1321.968477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.968477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.092560 (E_RNA) where: Base-Base interactions energy: -925.692 where: short stacking energy: -389.023 Base-Backbone interact. energy: -1.555 local terms energy: -395.845332 where: bonds (distance) C4'-P energy: -73.043 bonds (distance) P-C4' energy: -69.320 flat angles C4'-P-C4' energy: -84.469 flat angles P-C4'-P energy: -52.752 tors. eta vs tors. theta energy: -116.262 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1296.679972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.679972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.477238 (E_RNA) where: Base-Base interactions energy: -901.340 where: short stacking energy: -380.006 Base-Backbone interact. energy: 8.193 local terms energy: -404.330084 where: bonds (distance) C4'-P energy: -72.502 bonds (distance) P-C4' energy: -69.513 flat angles C4'-P-C4' energy: -82.556 flat angles P-C4'-P energy: -57.182 tors. eta vs tors. theta energy: -122.577 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: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1234.910055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.910055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.995911 (E_RNA) where: Base-Base interactions energy: -872.445 where: short stacking energy: -355.717 Base-Backbone interact. energy: -0.527 local terms energy: -364.023607 where: bonds (distance) C4'-P energy: -61.936 bonds (distance) P-C4' energy: -65.068 flat angles C4'-P-C4' energy: -76.283 flat angles P-C4'-P energy: -54.234 tors. eta vs tors. theta energy: -106.503 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: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1210.010729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.010729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.675555 (E_RNA) where: Base-Base interactions energy: -846.531 where: short stacking energy: -370.636 Base-Backbone interact. energy: -1.041 local terms energy: -364.103653 where: bonds (distance) C4'-P energy: -67.092 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -81.295 flat angles P-C4'-P energy: -50.373 tors. eta vs tors. theta energy: -109.006 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: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1126.648516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.648516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.976063 (E_RNA) where: Base-Base interactions energy: -776.167 where: short stacking energy: -329.746 Base-Backbone interact. energy: -0.887 local terms energy: -350.922527 where: bonds (distance) C4'-P energy: -59.464 bonds (distance) P-C4' energy: -68.417 flat angles C4'-P-C4' energy: -73.830 flat angles P-C4'-P energy: -46.181 tors. eta vs tors. theta energy: -103.031 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: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1120.476777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.476777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.208685 (E_RNA) where: Base-Base interactions energy: -787.780 where: short stacking energy: -320.291 Base-Backbone interact. energy: 0.157 local terms energy: -333.586134 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -73.065 flat angles C4'-P-C4' energy: -62.404 flat angles P-C4'-P energy: -49.694 tors. eta vs tors. theta energy: -98.657 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: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1022.781123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.781123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.792369 (E_RNA) where: Base-Base interactions energy: -714.382 where: short stacking energy: -303.131 Base-Backbone interact. energy: -0.106 local terms energy: -309.303597 where: bonds (distance) C4'-P energy: -62.686 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -66.372 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -86.534 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: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -994.244151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.244151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.240202 (E_RNA) where: Base-Base interactions energy: -695.276 where: short stacking energy: -301.956 Base-Backbone interact. energy: -0.505 local terms energy: -299.459528 where: bonds (distance) C4'-P energy: -59.745 bonds (distance) P-C4' energy: -63.115 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -81.204 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: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -935.824232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.824232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.358865 (E_RNA) where: Base-Base interactions energy: -660.204 where: short stacking energy: -276.804 Base-Backbone interact. energy: -0.265 local terms energy: -276.889749 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -61.146 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -82.233 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: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1334.746148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.746148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.416266 (E_RNA) where: Base-Base interactions energy: -930.413 where: short stacking energy: -380.816 Base-Backbone interact. energy: -0.613 local terms energy: -404.389932 where: bonds (distance) C4'-P energy: -67.082 bonds (distance) P-C4' energy: -82.610 flat angles C4'-P-C4' energy: -79.415 flat angles P-C4'-P energy: -63.253 tors. eta vs tors. theta energy: -112.030 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1285.065392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.065392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.344300 (E_RNA) where: Base-Base interactions energy: -887.502 where: short stacking energy: -384.017 Base-Backbone interact. energy: -0.974 local terms energy: -397.868928 where: bonds (distance) C4'-P energy: -65.434 bonds (distance) P-C4' energy: -58.837 flat angles C4'-P-C4' energy: -93.400 flat angles P-C4'-P energy: -49.392 tors. eta vs tors. theta energy: -130.806 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1276.862578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.862578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.448514 (E_RNA) where: Base-Base interactions energy: -902.619 where: short stacking energy: -380.849 Base-Backbone interact. energy: -0.470 local terms energy: -375.359678 where: bonds (distance) C4'-P energy: -67.803 bonds (distance) P-C4' energy: -67.317 flat angles C4'-P-C4' energy: -79.424 flat angles P-C4'-P energy: -46.894 tors. eta vs tors. theta energy: -113.922 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1226.098188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.098188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.600159 (E_RNA) where: Base-Base interactions energy: -852.508 where: short stacking energy: -354.637 Base-Backbone interact. energy: -1.027 local terms energy: -373.065200 where: bonds (distance) C4'-P energy: -63.509 bonds (distance) P-C4' energy: -66.373 flat angles C4'-P-C4' energy: -75.588 flat angles P-C4'-P energy: -61.297 tors. eta vs tors. theta energy: -106.298 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: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1206.282340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.282340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.131234 (E_RNA) where: Base-Base interactions energy: -854.670 where: short stacking energy: -349.121 Base-Backbone interact. energy: -1.065 local terms energy: -351.395901 where: bonds (distance) C4'-P energy: -62.028 bonds (distance) P-C4' energy: -66.109 flat angles C4'-P-C4' energy: -67.658 flat angles P-C4'-P energy: -54.039 tors. eta vs tors. theta energy: -101.562 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: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1122.485709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.485709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.171094 (E_RNA) where: Base-Base interactions energy: -791.522 where: short stacking energy: -333.592 Base-Backbone interact. energy: -1.539 local terms energy: -330.110661 where: bonds (distance) C4'-P energy: -60.876 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -75.182 flat angles P-C4'-P energy: -46.617 tors. eta vs tors. theta energy: -92.309 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: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1097.136050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.136050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.961932 (E_RNA) where: Base-Base interactions energy: -767.273 where: short stacking energy: -315.513 Base-Backbone interact. energy: -1.650 local terms energy: -332.039019 where: bonds (distance) C4'-P energy: -57.268 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -51.382 tors. eta vs tors. theta energy: -101.141 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -998.141310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.141310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.253935 (E_RNA) where: Base-Base interactions energy: -699.785 where: short stacking energy: -292.516 Base-Backbone interact. energy: -1.997 local terms energy: -298.471341 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -65.041 flat angles C4'-P-C4' energy: -68.257 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -88.908 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: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -998.482617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.482617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.297299 (E_RNA) where: Base-Base interactions energy: -726.055 where: short stacking energy: -310.694 Base-Backbone interact. energy: -2.141 local terms energy: -271.101425 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -66.319 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -96.723 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -943.363182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.363182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.175216 (E_RNA) where: Base-Base interactions energy: -637.510 where: short stacking energy: -272.262 Base-Backbone interact. energy: -0.976 local terms energy: -306.689174 where: bonds (distance) C4'-P energy: -61.072 bonds (distance) P-C4' energy: -65.589 flat angles C4'-P-C4' energy: -65.820 flat angles P-C4'-P energy: -45.800 tors. eta vs tors. theta energy: -68.408 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: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1331.141739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.141739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.191297 (E_RNA) where: Base-Base interactions energy: -951.391 where: short stacking energy: -375.389 Base-Backbone interact. energy: 0.781 local terms energy: -381.581805 where: bonds (distance) C4'-P energy: -66.940 bonds (distance) P-C4' energy: -68.114 flat angles C4'-P-C4' energy: -81.792 flat angles P-C4'-P energy: -54.708 tors. eta vs tors. theta energy: -110.028 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1310.128351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.128351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.677207 (E_RNA) where: Base-Base interactions energy: -909.693 where: short stacking energy: -392.406 Base-Backbone interact. energy: -2.083 local terms energy: -400.901140 where: bonds (distance) C4'-P energy: -65.540 bonds (distance) P-C4' energy: -64.061 flat angles C4'-P-C4' energy: -85.709 flat angles P-C4'-P energy: -59.710 tors. eta vs tors. theta energy: -125.881 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1257.631893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.631893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.168581 (E_RNA) where: Base-Base interactions energy: -865.472 where: short stacking energy: -371.862 Base-Backbone interact. energy: -1.506 local terms energy: -391.190451 where: bonds (distance) C4'-P energy: -68.811 bonds (distance) P-C4' energy: -75.100 flat angles C4'-P-C4' energy: -79.108 flat angles P-C4'-P energy: -54.546 tors. eta vs tors. theta energy: -113.625 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: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1236.196613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.196613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.450376 (E_RNA) where: Base-Base interactions energy: -869.566 where: short stacking energy: -366.050 Base-Backbone interact. energy: -0.580 local terms energy: -366.304230 where: bonds (distance) C4'-P energy: -56.884 bonds (distance) P-C4' energy: -67.378 flat angles C4'-P-C4' energy: -74.897 flat angles P-C4'-P energy: -53.633 tors. eta vs tors. theta energy: -113.512 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1208.079354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.079354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.880910 (E_RNA) where: Base-Base interactions energy: -850.299 where: short stacking energy: -347.113 Base-Backbone interact. energy: -1.704 local terms energy: -356.878222 where: bonds (distance) C4'-P energy: -72.663 bonds (distance) P-C4' energy: -61.805 flat angles C4'-P-C4' energy: -76.072 flat angles P-C4'-P energy: -49.144 tors. eta vs tors. theta energy: -97.194 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1165.371274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.371274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.557232 (E_RNA) where: Base-Base interactions energy: -808.533 where: short stacking energy: -324.189 Base-Backbone interact. energy: 0.147 local terms energy: -360.171558 where: bonds (distance) C4'-P energy: -72.142 bonds (distance) P-C4' energy: -57.976 flat angles C4'-P-C4' energy: -68.415 flat angles P-C4'-P energy: -54.019 tors. eta vs tors. theta energy: -107.620 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1060.711934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.711934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.996172 (E_RNA) where: Base-Base interactions energy: -734.297 where: short stacking energy: -316.412 Base-Backbone interact. energy: -0.178 local terms energy: -329.521177 where: bonds (distance) C4'-P energy: -58.886 bonds (distance) P-C4' energy: -64.969 flat angles C4'-P-C4' energy: -69.289 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -92.382 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: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1029.723777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.723777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.952463 (E_RNA) where: Base-Base interactions energy: -731.535 where: short stacking energy: -274.906 Base-Backbone interact. energy: 0.187 local terms energy: -299.605020 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -62.292 flat angles C4'-P-C4' energy: -65.246 flat angles P-C4'-P energy: -47.567 tors. eta vs tors. theta energy: -79.488 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: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -965.927098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.927098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.096216 (E_RNA) where: Base-Base interactions energy: -655.920 where: short stacking energy: -273.616 Base-Backbone interact. energy: -0.140 local terms energy: -311.036171 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -68.409 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -54.631 tors. eta vs tors. theta energy: -67.400 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: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -956.127718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.127718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.137139 (E_RNA) where: Base-Base interactions energy: -654.422 where: short stacking energy: -279.366 Base-Backbone interact. energy: -0.630 local terms energy: -302.085367 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -61.421 flat angles C4'-P-C4' energy: -64.331 flat angles P-C4'-P energy: -43.879 tors. eta vs tors. theta energy: -86.686 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1333.385541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.385541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.543084 (E_RNA) where: Base-Base interactions energy: -957.283 where: short stacking energy: -383.186 Base-Backbone interact. energy: -1.051 local terms energy: -376.209612 where: bonds (distance) C4'-P energy: -61.276 bonds (distance) P-C4' energy: -73.090 flat angles C4'-P-C4' energy: -72.817 flat angles P-C4'-P energy: -53.971 tors. eta vs tors. theta energy: -115.056 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: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1294.387329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.387329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.901777 (E_RNA) where: Base-Base interactions energy: -905.940 where: short stacking energy: -388.069 Base-Backbone interact. energy: -0.087 local terms energy: -389.875103 where: bonds (distance) C4'-P energy: -66.788 bonds (distance) P-C4' energy: -70.607 flat angles C4'-P-C4' energy: -73.237 flat angles P-C4'-P energy: -55.606 tors. eta vs tors. theta energy: -123.638 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: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1272.492876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.492876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.954782 (E_RNA) where: Base-Base interactions energy: -894.086 where: short stacking energy: -378.204 Base-Backbone interact. energy: -3.049 local terms energy: -375.820255 where: bonds (distance) C4'-P energy: -59.607 bonds (distance) P-C4' energy: -62.167 flat angles C4'-P-C4' energy: -84.540 flat angles P-C4'-P energy: -61.016 tors. eta vs tors. theta energy: -108.491 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1231.421688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.421688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.927978 (E_RNA) where: Base-Base interactions energy: -863.874 where: short stacking energy: -358.299 Base-Backbone interact. energy: 2.697 local terms energy: -371.751010 where: bonds (distance) C4'-P energy: -73.813 bonds (distance) P-C4' energy: -61.644 flat angles C4'-P-C4' energy: -80.989 flat angles P-C4'-P energy: -51.596 tors. eta vs tors. theta energy: -103.710 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: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1200.267347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.267347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.692800 (E_RNA) where: Base-Base interactions energy: -832.883 where: short stacking energy: -354.446 Base-Backbone interact. energy: -0.813 local terms energy: -366.996560 where: bonds (distance) C4'-P energy: -60.585 bonds (distance) P-C4' energy: -67.814 flat angles C4'-P-C4' energy: -76.558 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -110.107 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1173.552902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.552902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.939127 (E_RNA) where: Base-Base interactions energy: -839.065 where: short stacking energy: -347.736 Base-Backbone interact. energy: -0.210 local terms energy: -336.664355 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -78.030 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -108.439 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1051.032646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.032646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.898520 (E_RNA) where: Base-Base interactions energy: -731.517 where: short stacking energy: -305.084 Base-Backbone interact. energy: 0.935 local terms energy: -321.316124 where: bonds (distance) C4'-P energy: -65.531 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -67.949 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -88.677 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: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1005.974581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.974581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.730052 (E_RNA) where: Base-Base interactions energy: -707.245 where: short stacking energy: -269.693 Base-Backbone interact. energy: -1.347 local terms energy: -300.138110 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -66.047 flat angles C4'-P-C4' energy: -59.848 flat angles P-C4'-P energy: -44.058 tors. eta vs tors. theta energy: -76.638 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: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1007.044810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.044810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.287211 (E_RNA) where: Base-Base interactions energy: -705.618 where: short stacking energy: -295.989 Base-Backbone interact. energy: -1.401 local terms energy: -301.267689 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -81.959 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -80.854 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: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -948.872092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.872092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.876141 (E_RNA) where: Base-Base interactions energy: -647.899 where: short stacking energy: -267.658 Base-Backbone interact. energy: -1.364 local terms energy: -302.613800 where: bonds (distance) C4'-P energy: -59.405 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -66.073 flat angles P-C4'-P energy: -48.453 tors. eta vs tors. theta energy: -74.749 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1339.493009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.493009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.482468 (E_RNA) where: Base-Base interactions energy: -942.155 where: short stacking energy: -381.281 Base-Backbone interact. energy: 0.431 local terms energy: -398.758631 where: bonds (distance) C4'-P energy: -69.229 bonds (distance) P-C4' energy: -82.122 flat angles C4'-P-C4' energy: -87.059 flat angles P-C4'-P energy: -49.053 tors. eta vs tors. theta energy: -111.297 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: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1306.993962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.993962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.875970 (E_RNA) where: Base-Base interactions energy: -918.388 where: short stacking energy: -398.894 Base-Backbone interact. energy: 0.591 local terms energy: -390.078825 where: bonds (distance) C4'-P energy: -58.981 bonds (distance) P-C4' energy: -64.504 flat angles C4'-P-C4' energy: -76.629 flat angles P-C4'-P energy: -58.410 tors. eta vs tors. theta energy: -131.554 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1259.983344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.983344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.636791 (E_RNA) where: Base-Base interactions energy: -861.904 where: short stacking energy: -371.994 Base-Backbone interact. energy: 0.075 local terms energy: -398.808375 where: bonds (distance) C4'-P energy: -69.163 bonds (distance) P-C4' energy: -74.449 flat angles C4'-P-C4' energy: -80.854 flat angles P-C4'-P energy: -55.167 tors. eta vs tors. theta energy: -119.175 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1237.772738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.772738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.555254 (E_RNA) where: Base-Base interactions energy: -861.358 where: short stacking energy: -358.093 Base-Backbone interact. energy: -0.546 local terms energy: -377.650922 where: bonds (distance) C4'-P energy: -66.043 bonds (distance) P-C4' energy: -68.859 flat angles C4'-P-C4' energy: -80.089 flat angles P-C4'-P energy: -51.954 tors. eta vs tors. theta energy: -110.706 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: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1199.915037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.915037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.585751 (E_RNA) where: Base-Base interactions energy: -850.596 where: short stacking energy: -341.629 Base-Backbone interact. energy: -1.746 local terms energy: -349.243883 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -65.051 flat angles C4'-P-C4' energy: -77.225 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -105.256 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: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1178.029304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.029304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.676911 (E_RNA) where: Base-Base interactions energy: -836.572 where: short stacking energy: -341.380 Base-Backbone interact. energy: 1.481 local terms energy: -343.586383 where: bonds (distance) C4'-P energy: -64.391 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -76.627 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -105.965 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1066.387692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.387692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.487205 (E_RNA) where: Base-Base interactions energy: -733.259 where: short stacking energy: -334.264 Base-Backbone interact. energy: 1.797 local terms energy: -336.025816 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -59.189 flat angles C4'-P-C4' energy: -75.779 flat angles P-C4'-P energy: -45.223 tors. eta vs tors. theta energy: -100.220 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: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1012.110195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.110195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.797857 (E_RNA) where: Base-Base interactions energy: -703.734 where: short stacking energy: -302.369 Base-Backbone interact. energy: -0.991 local terms energy: -309.073065 where: bonds (distance) C4'-P energy: -55.471 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -65.093 flat angles P-C4'-P energy: -54.704 tors. eta vs tors. theta energy: -83.478 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -993.703064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.703064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.628919 (E_RNA) where: Base-Base interactions energy: -669.756 where: short stacking energy: -282.825 Base-Backbone interact. energy: 1.510 local terms energy: -326.382487 where: bonds (distance) C4'-P energy: -67.691 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -73.817 flat angles P-C4'-P energy: -47.206 tors. eta vs tors. theta energy: -91.434 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -942.557043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.557043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.516489 (E_RNA) where: Base-Base interactions energy: -645.800 where: short stacking energy: -251.847 Base-Backbone interact. energy: -0.531 local terms energy: -298.185693 where: bonds (distance) C4'-P energy: -60.593 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -68.073 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -73.445 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: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1347.654504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.654504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.506990 (E_RNA) where: Base-Base interactions energy: -947.973 where: short stacking energy: -388.365 Base-Backbone interact. energy: -1.145 local terms energy: -399.389168 where: bonds (distance) C4'-P energy: -67.551 bonds (distance) P-C4' energy: -78.479 flat angles C4'-P-C4' energy: -79.736 flat angles P-C4'-P energy: -57.281 tors. eta vs tors. theta energy: -116.343 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1288.172397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.172397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.841671 (E_RNA) where: Base-Base interactions energy: -906.413 where: short stacking energy: -392.940 Base-Backbone interact. energy: -0.120 local terms energy: -382.309156 where: bonds (distance) C4'-P energy: -60.099 bonds (distance) P-C4' energy: -68.734 flat angles C4'-P-C4' energy: -86.634 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -113.880 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1268.430939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.430939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.071650 (E_RNA) where: Base-Base interactions energy: -891.389 where: short stacking energy: -384.330 Base-Backbone interact. energy: 2.087 local terms energy: -379.769675 where: bonds (distance) C4'-P energy: -60.046 bonds (distance) P-C4' energy: -65.245 flat angles C4'-P-C4' energy: -77.429 flat angles P-C4'-P energy: -56.568 tors. eta vs tors. theta energy: -120.481 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1216.638998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.638998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.313005 (E_RNA) where: Base-Base interactions energy: -841.171 where: short stacking energy: -338.015 Base-Backbone interact. energy: -1.306 local terms energy: -375.835941 where: bonds (distance) C4'-P energy: -68.619 bonds (distance) P-C4' energy: -72.499 flat angles C4'-P-C4' energy: -81.305 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -107.533 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: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1221.357124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.357124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.520988 (E_RNA) where: Base-Base interactions energy: -855.011 where: short stacking energy: -352.426 Base-Backbone interact. energy: -1.018 local terms energy: -366.492237 where: bonds (distance) C4'-P energy: -67.750 bonds (distance) P-C4' energy: -71.668 flat angles C4'-P-C4' energy: -75.394 flat angles P-C4'-P energy: -47.378 tors. eta vs tors. theta energy: -104.302 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: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1166.013509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.013509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.022924 (E_RNA) where: Base-Base interactions energy: -818.184 where: short stacking energy: -357.099 Base-Backbone interact. energy: 0.774 local terms energy: -349.612768 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -62.727 flat angles C4'-P-C4' energy: -82.072 flat angles P-C4'-P energy: -51.794 tors. eta vs tors. theta energy: -105.027 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1061.428911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.428911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.720666 (E_RNA) where: Base-Base interactions energy: -730.919 where: short stacking energy: -311.162 Base-Backbone interact. energy: -0.341 local terms energy: -331.461071 where: bonds (distance) C4'-P energy: -63.885 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -77.863 flat angles P-C4'-P energy: -48.880 tors. eta vs tors. theta energy: -88.064 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: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1028.495068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.495068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.484565 (E_RNA) where: Base-Base interactions energy: -722.843 where: short stacking energy: -292.712 Base-Backbone interact. energy: -0.877 local terms energy: -305.764833 where: bonds (distance) C4'-P energy: -58.631 bonds (distance) P-C4' energy: -68.553 flat angles C4'-P-C4' energy: -58.545 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -85.513 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -969.079264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.079264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.471864 (E_RNA) where: Base-Base interactions energy: -680.523 where: short stacking energy: -277.271 Base-Backbone interact. energy: 2.427 local terms energy: -292.375258 where: bonds (distance) C4'-P energy: -59.038 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -47.165 tors. eta vs tors. theta energy: -83.647 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: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -925.709377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.709377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.940845 (E_RNA) where: Base-Base interactions energy: -658.542 where: short stacking energy: -277.475 Base-Backbone interact. energy: 0.137 local terms energy: -269.536409 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -65.470 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -85.555 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: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1347.679422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.679422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.542332 (E_RNA) where: Base-Base interactions energy: -966.280 where: short stacking energy: -374.801 Base-Backbone interact. energy: -2.459 local terms energy: -379.803372 where: bonds (distance) C4'-P energy: -65.816 bonds (distance) P-C4' energy: -64.657 flat angles C4'-P-C4' energy: -81.131 flat angles P-C4'-P energy: -57.063 tors. eta vs tors. theta energy: -111.137 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1293.518897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.518897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.207040 (E_RNA) where: Base-Base interactions energy: -904.591 where: short stacking energy: -388.858 Base-Backbone interact. energy: -2.512 local terms energy: -390.104149 where: bonds (distance) C4'-P energy: -72.017 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -85.048 flat angles P-C4'-P energy: -47.541 tors. eta vs tors. theta energy: -116.933 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: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1255.151516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.151516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.661489 (E_RNA) where: Base-Base interactions energy: -879.271 where: short stacking energy: -359.428 Base-Backbone interact. energy: -1.659 local terms energy: -374.731494 where: bonds (distance) C4'-P energy: -58.277 bonds (distance) P-C4' energy: -66.530 flat angles C4'-P-C4' energy: -88.238 flat angles P-C4'-P energy: -55.070 tors. eta vs tors. theta energy: -106.616 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1261.527980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.527980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.652989 (E_RNA) where: Base-Base interactions energy: -878.974 where: short stacking energy: -362.521 Base-Backbone interact. energy: -1.047 local terms energy: -383.631764 where: bonds (distance) C4'-P energy: -64.416 bonds (distance) P-C4' energy: -71.854 flat angles C4'-P-C4' energy: -79.811 flat angles P-C4'-P energy: -57.032 tors. eta vs tors. theta energy: -110.519 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: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1207.256435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.256435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.685906 (E_RNA) where: Base-Base interactions energy: -866.149 where: short stacking energy: -359.331 Base-Backbone interact. energy: 1.571 local terms energy: -343.108400 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -72.520 flat angles C4'-P-C4' energy: -67.342 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -104.957 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1148.346998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.346998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.061455 (E_RNA) where: Base-Base interactions energy: -790.819 where: short stacking energy: -343.680 Base-Backbone interact. energy: -0.801 local terms energy: -357.441556 where: bonds (distance) C4'-P energy: -61.899 bonds (distance) P-C4' energy: -58.224 flat angles C4'-P-C4' energy: -76.208 flat angles P-C4'-P energy: -51.207 tors. eta vs tors. theta energy: -109.904 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1043.873903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.873903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.667253 (E_RNA) where: Base-Base interactions energy: -711.347 where: short stacking energy: -296.097 Base-Backbone interact. energy: -0.885 local terms energy: -332.436108 where: bonds (distance) C4'-P energy: -63.382 bonds (distance) P-C4' energy: -63.411 flat angles C4'-P-C4' energy: -67.445 flat angles P-C4'-P energy: -47.987 tors. eta vs tors. theta energy: -90.212 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1050.839476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.839476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.341385 (E_RNA) where: Base-Base interactions energy: -730.512 where: short stacking energy: -311.093 Base-Backbone interact. energy: -0.633 local terms energy: -321.196424 where: bonds (distance) C4'-P energy: -53.248 bonds (distance) P-C4' energy: -59.553 flat angles C4'-P-C4' energy: -70.683 flat angles P-C4'-P energy: -41.120 tors. eta vs tors. theta energy: -96.592 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: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -977.810662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.810662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.133804 (E_RNA) where: Base-Base interactions energy: -692.912 where: short stacking energy: -294.120 Base-Backbone interact. energy: -2.586 local terms energy: -283.635947 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -58.819 flat angles P-C4'-P energy: -51.174 tors. eta vs tors. theta energy: -71.865 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -915.380674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.380674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.905832 (E_RNA) where: Base-Base interactions energy: -654.404 where: short stacking energy: -265.768 Base-Backbone interact. energy: 0.697 local terms energy: -267.198598 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -61.343 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -78.251 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1360.169217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.169217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.755943 (E_RNA) where: Base-Base interactions energy: -970.406 where: short stacking energy: -381.257 Base-Backbone interact. energy: -1.779 local terms energy: -388.571738 where: bonds (distance) C4'-P energy: -74.565 bonds (distance) P-C4' energy: -74.198 flat angles C4'-P-C4' energy: -90.245 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -105.259 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: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1292.313980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.313980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.425295 (E_RNA) where: Base-Base interactions energy: -905.301 where: short stacking energy: -367.722 Base-Backbone interact. energy: -2.581 local terms energy: -385.543698 where: bonds (distance) C4'-P energy: -72.797 bonds (distance) P-C4' energy: -70.373 flat angles C4'-P-C4' energy: -77.781 flat angles P-C4'-P energy: -52.567 tors. eta vs tors. theta energy: -112.025 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1256.061668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.061668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.390827 (E_RNA) where: Base-Base interactions energy: -884.707 where: short stacking energy: -362.596 Base-Backbone interact. energy: -1.880 local terms energy: -370.804614 where: bonds (distance) C4'-P energy: -71.518 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -84.748 flat angles P-C4'-P energy: -54.550 tors. eta vs tors. theta energy: -111.956 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: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1239.288540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.288540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.302730 (E_RNA) where: Base-Base interactions energy: -858.063 where: short stacking energy: -366.198 Base-Backbone interact. energy: -0.911 local terms energy: -381.329134 where: bonds (distance) C4'-P energy: -72.934 bonds (distance) P-C4' energy: -77.953 flat angles C4'-P-C4' energy: -76.796 flat angles P-C4'-P energy: -46.260 tors. eta vs tors. theta energy: -107.386 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1219.211410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.211410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.132689 (E_RNA) where: Base-Base interactions energy: -871.821 where: short stacking energy: -354.799 Base-Backbone interact. energy: 4.324 local terms energy: -352.635980 where: bonds (distance) C4'-P energy: -53.336 bonds (distance) P-C4' energy: -63.331 flat angles C4'-P-C4' energy: -74.831 flat angles P-C4'-P energy: -50.279 tors. eta vs tors. theta energy: -110.860 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: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1148.039136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.039136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.297626 (E_RNA) where: Base-Base interactions energy: -802.567 where: short stacking energy: -324.875 Base-Backbone interact. energy: -3.943 local terms energy: -343.787557 where: bonds (distance) C4'-P energy: -62.548 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -72.789 flat angles P-C4'-P energy: -54.140 tors. eta vs tors. theta energy: -92.964 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: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1064.132471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.132471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.585626 (E_RNA) where: Base-Base interactions energy: -741.412 where: short stacking energy: -315.802 Base-Backbone interact. energy: 0.281 local terms energy: -326.454209 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -58.692 flat angles C4'-P-C4' energy: -69.008 flat angles P-C4'-P energy: -54.235 tors. eta vs tors. theta energy: -98.170 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1025.153106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.153106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.528777 (E_RNA) where: Base-Base interactions energy: -701.554 where: short stacking energy: -312.477 Base-Backbone interact. energy: 0.933 local terms energy: -326.907822 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -64.331 flat angles C4'-P-C4' energy: -76.932 flat angles P-C4'-P energy: -50.357 tors. eta vs tors. theta energy: -82.350 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: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -989.590806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.590806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.211574 (E_RNA) where: Base-Base interactions energy: -690.715 where: short stacking energy: -309.101 Base-Backbone interact. energy: -1.452 local terms energy: -299.044449 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -69.062 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -92.788 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: 113 Temperature: 1.350000 Total energy: -913.397403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.397403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.211887 (E_RNA) where: Base-Base interactions energy: -604.877 where: short stacking energy: -253.242 Base-Backbone interact. energy: -1.262 local terms energy: -310.073834 where: bonds (distance) C4'-P energy: -61.283 bonds (distance) P-C4' energy: -65.263 flat angles C4'-P-C4' energy: -71.351 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -78.242 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1320.549023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.549023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.952292 (E_RNA) where: Base-Base interactions energy: -920.980 where: short stacking energy: -384.167 Base-Backbone interact. energy: -3.128 local terms energy: -397.843772 where: bonds (distance) C4'-P energy: -71.302 bonds (distance) P-C4' energy: -73.204 flat angles C4'-P-C4' energy: -86.288 flat angles P-C4'-P energy: -52.033 tors. eta vs tors. theta energy: -115.016 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: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1323.101611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.101611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.309717 (E_RNA) where: Base-Base interactions energy: -943.891 where: short stacking energy: -387.151 Base-Backbone interact. energy: 0.115 local terms energy: -379.532826 where: bonds (distance) C4'-P energy: -69.062 bonds (distance) P-C4' energy: -63.942 flat angles C4'-P-C4' energy: -79.504 flat angles P-C4'-P energy: -53.481 tors. eta vs tors. theta energy: -113.544 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1247.062172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.062172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.513571 (E_RNA) where: Base-Base interactions energy: -881.065 where: short stacking energy: -383.823 Base-Backbone interact. energy: -1.154 local terms energy: -365.294664 where: bonds (distance) C4'-P energy: -69.604 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -71.520 flat angles P-C4'-P energy: -60.021 tors. eta vs tors. theta energy: -108.911 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: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1222.794485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.794485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.073265 (E_RNA) where: Base-Base interactions energy: -860.496 where: short stacking energy: -366.559 Base-Backbone interact. energy: -1.278 local terms energy: -362.298477 where: bonds (distance) C4'-P energy: -59.058 bonds (distance) P-C4' energy: -59.963 flat angles C4'-P-C4' energy: -78.363 flat angles P-C4'-P energy: -53.761 tors. eta vs tors. theta energy: -111.153 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: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1207.357493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.357493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.668023 (E_RNA) where: Base-Base interactions energy: -851.303 where: short stacking energy: -365.662 Base-Backbone interact. energy: -0.635 local terms energy: -356.730553 where: bonds (distance) C4'-P energy: -65.396 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -79.453 flat angles P-C4'-P energy: -51.337 tors. eta vs tors. theta energy: -108.568 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1115.597786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.597786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.756317 (E_RNA) where: Base-Base interactions energy: -777.225 where: short stacking energy: -337.104 Base-Backbone interact. energy: -1.425 local terms energy: -337.106086 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -81.964 flat angles P-C4'-P energy: -47.262 tors. eta vs tors. theta energy: -100.425 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1059.798332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.798332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.049161 (E_RNA) where: Base-Base interactions energy: -723.618 where: short stacking energy: -300.677 Base-Backbone interact. energy: 0.457 local terms energy: -340.887975 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -70.264 flat angles C4'-P-C4' energy: -76.021 flat angles P-C4'-P energy: -51.745 tors. eta vs tors. theta energy: -88.215 Dist. restrs. and SS energy: 4.251 (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: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1025.257735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.257735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.709290 (E_RNA) where: Base-Base interactions energy: -710.627 where: short stacking energy: -303.063 Base-Backbone interact. energy: -0.151 local terms energy: -316.931153 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -64.707 flat angles C4'-P-C4' energy: -68.833 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -91.136 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: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -960.899358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.899358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.954070 (E_RNA) where: Base-Base interactions energy: -682.433 where: short stacking energy: -289.674 Base-Backbone interact. energy: -2.128 local terms energy: -277.393258 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -64.627 flat angles P-C4'-P energy: -45.026 tors. eta vs tors. theta energy: -75.733 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: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -951.670642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.670642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.844765 (E_RNA) where: Base-Base interactions energy: -666.637 where: short stacking energy: -282.874 Base-Backbone interact. energy: 1.602 local terms energy: -288.809423 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -66.396 flat angles P-C4'-P energy: -43.042 tors. eta vs tors. theta energy: -74.641 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1325.431889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.431889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.096775 (E_RNA) where: Base-Base interactions energy: -916.482 where: short stacking energy: -396.747 Base-Backbone interact. energy: 0.137 local terms energy: -410.751542 where: bonds (distance) C4'-P energy: -67.509 bonds (distance) P-C4' energy: -78.030 flat angles C4'-P-C4' energy: -83.061 flat angles P-C4'-P energy: -57.692 tors. eta vs tors. theta energy: -124.459 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: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1325.983125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.983125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.514736 (E_RNA) where: Base-Base interactions energy: -931.163 where: short stacking energy: -377.559 Base-Backbone interact. energy: -0.388 local terms energy: -394.963719 where: bonds (distance) C4'-P energy: -71.012 bonds (distance) P-C4' energy: -77.305 flat angles C4'-P-C4' energy: -80.835 flat angles P-C4'-P energy: -58.729 tors. eta vs tors. theta energy: -107.082 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1265.010101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.010101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.609396 (E_RNA) where: Base-Base interactions energy: -881.664 where: short stacking energy: -369.445 Base-Backbone interact. energy: -0.993 local terms energy: -382.952395 where: bonds (distance) C4'-P energy: -73.785 bonds (distance) P-C4' energy: -77.710 flat angles C4'-P-C4' energy: -70.905 flat angles P-C4'-P energy: -51.172 tors. eta vs tors. theta energy: -109.380 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1244.990631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.990631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.991777 (E_RNA) where: Base-Base interactions energy: -886.192 where: short stacking energy: -366.057 Base-Backbone interact. energy: -1.720 local terms energy: -358.079935 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -67.472 flat angles C4'-P-C4' energy: -72.406 flat angles P-C4'-P energy: -50.104 tors. eta vs tors. theta energy: -109.840 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: 115 Temperature: 1.100000 Total energy: -1177.506552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.506552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.210758 (E_RNA) where: Base-Base interactions energy: -810.810 where: short stacking energy: -326.375 Base-Backbone interact. energy: -0.335 local terms energy: -367.065816 where: bonds (distance) C4'-P energy: -72.110 bonds (distance) P-C4' energy: -72.229 flat angles C4'-P-C4' energy: -72.731 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -99.158 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1153.998653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.998653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.073352 (E_RNA) where: Base-Base interactions energy: -824.242 where: short stacking energy: -344.921 Base-Backbone interact. energy: -0.224 local terms energy: -332.607184 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -71.118 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -112.058 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: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1022.793589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.793589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.449966 (E_RNA) where: Base-Base interactions energy: -723.683 where: short stacking energy: -299.437 Base-Backbone interact. energy: -0.217 local terms energy: -299.550071 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -53.837 tors. eta vs tors. theta energy: -80.872 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -999.843943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.843943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.828602 (E_RNA) where: Base-Base interactions energy: -681.719 where: short stacking energy: -283.337 Base-Backbone interact. energy: -0.074 local terms energy: -319.035595 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -65.259 flat angles C4'-P-C4' energy: -77.747 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -84.501 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: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -943.218300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.218300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.168923 (E_RNA) where: Base-Base interactions energy: -650.560 where: short stacking energy: -272.029 Base-Backbone interact. energy: 0.569 local terms energy: -295.178752 where: bonds (distance) C4'-P energy: -65.638 bonds (distance) P-C4' energy: -62.635 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -73.601 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: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -951.649065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.649065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.733793 (E_RNA) where: Base-Base interactions energy: -660.647 where: short stacking energy: -271.415 Base-Backbone interact. energy: -0.162 local terms energy: -291.924179 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -68.482 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -77.066 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1327.495364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.495364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.323188 (E_RNA) where: Base-Base interactions energy: -922.776 where: short stacking energy: -387.136 Base-Backbone interact. energy: -0.764 local terms energy: -404.782599 where: bonds (distance) C4'-P energy: -71.301 bonds (distance) P-C4' energy: -67.251 flat angles C4'-P-C4' energy: -88.121 flat angles P-C4'-P energy: -57.381 tors. eta vs tors. theta energy: -120.728 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1325.949424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.949424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.809205 (E_RNA) where: Base-Base interactions energy: -947.319 where: short stacking energy: -375.135 Base-Backbone interact. energy: -2.968 local terms energy: -376.521942 where: bonds (distance) C4'-P energy: -70.926 bonds (distance) P-C4' energy: -65.778 flat angles C4'-P-C4' energy: -80.397 flat angles P-C4'-P energy: -49.668 tors. eta vs tors. theta energy: -109.753 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: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1256.542528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.542528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.084741 (E_RNA) where: Base-Base interactions energy: -883.393 where: short stacking energy: -360.051 Base-Backbone interact. energy: -2.228 local terms energy: -371.463711 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -82.199 flat angles P-C4'-P energy: -53.571 tors. eta vs tors. theta energy: -112.577 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1239.453649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.453649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.593823 (E_RNA) where: Base-Base interactions energy: -870.329 where: short stacking energy: -379.825 Base-Backbone interact. energy: -2.329 local terms energy: -367.935618 where: bonds (distance) C4'-P energy: -55.581 bonds (distance) P-C4' energy: -67.053 flat angles C4'-P-C4' energy: -73.770 flat angles P-C4'-P energy: -54.677 tors. eta vs tors. theta energy: -116.854 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: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1199.866024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.866024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.662322 (E_RNA) where: Base-Base interactions energy: -844.967 where: short stacking energy: -351.127 Base-Backbone interact. energy: -0.726 local terms energy: -354.969680 where: bonds (distance) C4'-P energy: -62.564 bonds (distance) P-C4' energy: -62.825 flat angles C4'-P-C4' energy: -74.103 flat angles P-C4'-P energy: -53.183 tors. eta vs tors. theta energy: -102.295 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: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1145.774433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.774433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.749243 (E_RNA) where: Base-Base interactions energy: -789.645 where: short stacking energy: -350.457 Base-Backbone interact. energy: 1.036 local terms energy: -358.140779 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -63.372 flat angles C4'-P-C4' energy: -82.392 flat angles P-C4'-P energy: -58.930 tors. eta vs tors. theta energy: -107.501 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1067.920993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.920993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.508766 (E_RNA) where: Base-Base interactions energy: -749.254 where: short stacking energy: -309.150 Base-Backbone interact. energy: 0.166 local terms energy: -319.420455 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -68.324 flat angles P-C4'-P energy: -48.905 tors. eta vs tors. theta energy: -96.102 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: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1005.058939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.058939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.016928 (E_RNA) where: Base-Base interactions energy: -693.737 where: short stacking energy: -293.209 Base-Backbone interact. energy: -1.015 local terms energy: -313.264889 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -58.629 flat angles C4'-P-C4' energy: -71.181 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -84.184 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: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -949.208802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.208802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.596034 (E_RNA) where: Base-Base interactions energy: -661.636 where: short stacking energy: -289.184 Base-Backbone interact. energy: -1.024 local terms energy: -287.936688 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -62.280 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -76.765 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -963.142480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.142480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.616227 (E_RNA) where: Base-Base interactions energy: -695.870 where: short stacking energy: -276.437 Base-Backbone interact. energy: -0.180 local terms energy: -268.566015 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -71.099 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -74.611 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: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1310.789419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.789419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.258481 (E_RNA) where: Base-Base interactions energy: -904.879 where: short stacking energy: -366.344 Base-Backbone interact. energy: 1.328 local terms energy: -407.707483 where: bonds (distance) C4'-P energy: -74.355 bonds (distance) P-C4' energy: -66.741 flat angles C4'-P-C4' energy: -82.297 flat angles P-C4'-P energy: -64.036 tors. eta vs tors. theta energy: -120.278 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1334.824569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.824569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.782287 (E_RNA) where: Base-Base interactions energy: -950.170 where: short stacking energy: -380.702 Base-Backbone interact. energy: -0.248 local terms energy: -385.364255 where: bonds (distance) C4'-P energy: -62.172 bonds (distance) P-C4' energy: -77.936 flat angles C4'-P-C4' energy: -78.695 flat angles P-C4'-P energy: -50.352 tors. eta vs tors. theta energy: -116.209 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1246.998356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.998356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.925510 (E_RNA) where: Base-Base interactions energy: -873.838 where: short stacking energy: -363.690 Base-Backbone interact. energy: -1.460 local terms energy: -372.627295 where: bonds (distance) C4'-P energy: -71.295 bonds (distance) P-C4' energy: -63.857 flat angles C4'-P-C4' energy: -77.804 flat angles P-C4'-P energy: -51.652 tors. eta vs tors. theta energy: -108.019 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1267.278092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.278092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.946452 (E_RNA) where: Base-Base interactions energy: -879.447 where: short stacking energy: -380.275 Base-Backbone interact. energy: -2.030 local terms energy: -386.470077 where: bonds (distance) C4'-P energy: -61.350 bonds (distance) P-C4' energy: -72.753 flat angles C4'-P-C4' energy: -82.337 flat angles P-C4'-P energy: -50.908 tors. eta vs tors. theta energy: -119.123 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1182.877109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.877109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.677903 (E_RNA) where: Base-Base interactions energy: -820.015 where: short stacking energy: -364.373 Base-Backbone interact. energy: -0.082 local terms energy: -363.581348 where: bonds (distance) C4'-P energy: -63.157 bonds (distance) P-C4' energy: -61.771 flat angles C4'-P-C4' energy: -76.292 flat angles P-C4'-P energy: -50.630 tors. eta vs tors. theta energy: -111.731 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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1134.198272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.198272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.877736 (E_RNA) where: Base-Base interactions energy: -781.073 where: short stacking energy: -354.230 Base-Backbone interact. energy: -0.219 local terms energy: -354.585285 where: bonds (distance) C4'-P energy: -60.055 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -84.999 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -109.453 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: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1045.588252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.588252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.959543 (E_RNA) where: Base-Base interactions energy: -729.733 where: short stacking energy: -299.554 Base-Backbone interact. energy: -0.344 local terms energy: -316.883089 where: bonds (distance) C4'-P energy: -54.473 bonds (distance) P-C4' energy: -67.194 flat angles C4'-P-C4' energy: -67.116 flat angles P-C4'-P energy: -45.311 tors. eta vs tors. theta energy: -82.789 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1004.941639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.941639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.216974 (E_RNA) where: Base-Base interactions energy: -690.529 where: short stacking energy: -291.171 Base-Backbone interact. energy: 2.904 local terms energy: -318.592575 where: bonds (distance) C4'-P energy: -65.294 bonds (distance) P-C4' energy: -69.403 flat angles C4'-P-C4' energy: -72.484 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -75.912 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: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -937.412796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.412796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.091261 (E_RNA) where: Base-Base interactions energy: -651.202 where: short stacking energy: -272.798 Base-Backbone interact. energy: -0.860 local terms energy: -287.029684 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -60.820 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -66.854 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: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -960.061428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.061428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.774394 (E_RNA) where: Base-Base interactions energy: -653.812 where: short stacking energy: -278.358 Base-Backbone interact. energy: -0.347 local terms energy: -306.615378 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -81.775 flat angles P-C4'-P energy: -56.578 tors. eta vs tors. theta energy: -66.565 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1347.793360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.793360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.231114 (E_RNA) where: Base-Base interactions energy: -959.339 where: short stacking energy: -390.477 Base-Backbone interact. energy: -3.202 local terms energy: -386.689894 where: bonds (distance) C4'-P energy: -62.233 bonds (distance) P-C4' energy: -75.099 flat angles C4'-P-C4' energy: -81.149 flat angles P-C4'-P energy: -56.270 tors. eta vs tors. theta energy: -111.939 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1295.636243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.636243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.151267 (E_RNA) where: Base-Base interactions energy: -921.614 where: short stacking energy: -382.115 Base-Backbone interact. energy: -0.867 local terms energy: -374.670340 where: bonds (distance) C4'-P energy: -65.821 bonds (distance) P-C4' energy: -67.888 flat angles C4'-P-C4' energy: -75.956 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -117.831 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1238.367757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.367757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.998559 (E_RNA) where: Base-Base interactions energy: -867.815 where: short stacking energy: -336.320 Base-Backbone interact. energy: -0.899 local terms energy: -370.284573 where: bonds (distance) C4'-P energy: -66.205 bonds (distance) P-C4' energy: -68.387 flat angles C4'-P-C4' energy: -76.119 flat angles P-C4'-P energy: -57.764 tors. eta vs tors. theta energy: -101.810 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1232.561372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.561372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.893358 (E_RNA) where: Base-Base interactions energy: -850.076 where: short stacking energy: -362.080 Base-Backbone interact. energy: 0.045 local terms energy: -383.862259 where: bonds (distance) C4'-P energy: -67.611 bonds (distance) P-C4' energy: -73.875 flat angles C4'-P-C4' energy: -80.676 flat angles P-C4'-P energy: -53.439 tors. eta vs tors. theta energy: -108.261 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1176.110262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.110262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.215198 (E_RNA) where: Base-Base interactions energy: -801.681 where: short stacking energy: -366.802 Base-Backbone interact. energy: -0.617 local terms energy: -374.916948 where: bonds (distance) C4'-P energy: -67.942 bonds (distance) P-C4' energy: -61.116 flat angles C4'-P-C4' energy: -85.192 flat angles P-C4'-P energy: -45.865 tors. eta vs tors. theta energy: -114.802 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: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1168.960577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.960577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.231552 (E_RNA) where: Base-Base interactions energy: -814.134 where: short stacking energy: -362.903 Base-Backbone interact. energy: -1.401 local terms energy: -354.696359 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -62.486 flat angles C4'-P-C4' energy: -77.800 flat angles P-C4'-P energy: -58.832 tors. eta vs tors. theta energy: -109.486 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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1044.471256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.471256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.189715 (E_RNA) where: Base-Base interactions energy: -727.266 where: short stacking energy: -294.629 Base-Backbone interact. energy: -1.631 local terms energy: -316.292596 where: bonds (distance) C4'-P energy: -55.304 bonds (distance) P-C4' energy: -60.603 flat angles C4'-P-C4' energy: -77.113 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -80.333 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -963.658332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.658332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.902103 (E_RNA) where: Base-Base interactions energy: -657.257 where: short stacking energy: -278.764 Base-Backbone interact. energy: -1.345 local terms energy: -309.299462 where: bonds (distance) C4'-P energy: -63.550 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -73.996 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -77.937 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -973.903133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.903133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.672735 (E_RNA) where: Base-Base interactions energy: -668.271 where: short stacking energy: -283.161 Base-Backbone interact. energy: 1.638 local terms energy: -309.039226 where: bonds (distance) C4'-P energy: -67.138 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -70.714 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -79.813 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: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -922.034251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.034251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.939082 (E_RNA) where: Base-Base interactions energy: -647.344 where: short stacking energy: -257.497 Base-Backbone interact. energy: 3.419 local terms energy: -279.014270 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -60.975 flat angles C4'-P-C4' energy: -65.907 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -73.276 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1341.579381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.579381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.609242 (E_RNA) where: Base-Base interactions energy: -950.294 where: short stacking energy: -387.571 Base-Backbone interact. energy: -2.062 local terms energy: -390.253102 where: bonds (distance) C4'-P energy: -71.942 bonds (distance) P-C4' energy: -70.612 flat angles C4'-P-C4' energy: -78.375 flat angles P-C4'-P energy: -57.176 tors. eta vs tors. theta energy: -112.149 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: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1291.004501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.004501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.597503 (E_RNA) where: Base-Base interactions energy: -890.777 where: short stacking energy: -365.492 Base-Backbone interact. energy: -1.168 local terms energy: -399.652791 where: bonds (distance) C4'-P energy: -71.515 bonds (distance) P-C4' energy: -66.407 flat angles C4'-P-C4' energy: -84.589 flat angles P-C4'-P energy: -60.132 tors. eta vs tors. theta energy: -117.010 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: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1267.910441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.910441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.809002 (E_RNA) where: Base-Base interactions energy: -893.811 where: short stacking energy: -375.543 Base-Backbone interact. energy: -0.901 local terms energy: -374.097488 where: bonds (distance) C4'-P energy: -65.864 bonds (distance) P-C4' energy: -69.215 flat angles C4'-P-C4' energy: -78.808 flat angles P-C4'-P energy: -51.978 tors. eta vs tors. theta energy: -108.233 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1219.384298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.384298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.671897 (E_RNA) where: Base-Base interactions energy: -858.697 where: short stacking energy: -353.848 Base-Backbone interact. energy: 2.369 local terms energy: -364.343986 where: bonds (distance) C4'-P energy: -68.393 bonds (distance) P-C4' energy: -60.767 flat angles C4'-P-C4' energy: -78.932 flat angles P-C4'-P energy: -46.531 tors. eta vs tors. theta energy: -109.721 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1210.645561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.645561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.112361 (E_RNA) where: Base-Base interactions energy: -826.002 where: short stacking energy: -359.578 Base-Backbone interact. energy: 0.360 local terms energy: -385.469704 where: bonds (distance) C4'-P energy: -61.187 bonds (distance) P-C4' energy: -69.286 flat angles C4'-P-C4' energy: -83.648 flat angles P-C4'-P energy: -54.618 tors. eta vs tors. theta energy: -116.730 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: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1177.049625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.049625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.463333 (E_RNA) where: Base-Base interactions energy: -828.832 where: short stacking energy: -361.997 Base-Backbone interact. energy: -0.319 local terms energy: -348.312337 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -64.596 flat angles C4'-P-C4' energy: -73.634 flat angles P-C4'-P energy: -50.610 tors. eta vs tors. theta energy: -108.835 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1033.832301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.832301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.648306 (E_RNA) where: Base-Base interactions energy: -717.300 where: short stacking energy: -307.735 Base-Backbone interact. energy: -0.921 local terms energy: -316.427711 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -64.528 flat angles C4'-P-C4' energy: -70.720 flat angles P-C4'-P energy: -50.525 tors. eta vs tors. theta energy: -89.183 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -985.414840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.414840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.546011 (E_RNA) where: Base-Base interactions energy: -674.263 where: short stacking energy: -287.924 Base-Backbone interact. energy: -0.436 local terms energy: -311.847036 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -61.743 flat angles C4'-P-C4' energy: -71.691 flat angles P-C4'-P energy: -44.516 tors. eta vs tors. theta energy: -82.591 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -978.002931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.002931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.577401 (E_RNA) where: Base-Base interactions energy: -694.784 where: short stacking energy: -285.274 Base-Backbone interact. energy: -0.420 local terms energy: -283.373295 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -64.350 flat angles C4'-P-C4' energy: -63.866 flat angles P-C4'-P energy: -44.069 tors. eta vs tors. theta energy: -72.458 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -958.861547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.861547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.858269 (E_RNA) where: Base-Base interactions energy: -646.732 where: short stacking energy: -261.086 Base-Backbone interact. energy: -0.035 local terms energy: -314.091868 where: bonds (distance) C4'-P energy: -61.806 bonds (distance) P-C4' energy: -59.137 flat angles C4'-P-C4' energy: -71.995 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -73.639 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1336.443480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.443480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.431554 (E_RNA) where: Base-Base interactions energy: -956.827 where: short stacking energy: -390.838 Base-Backbone interact. energy: -1.608 local terms energy: -378.996255 where: bonds (distance) C4'-P energy: -66.212 bonds (distance) P-C4' energy: -69.040 flat angles C4'-P-C4' energy: -87.619 flat angles P-C4'-P energy: -47.190 tors. eta vs tors. theta energy: -108.935 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1265.021253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.021253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.541790 (E_RNA) where: Base-Base interactions energy: -877.741 where: short stacking energy: -361.368 Base-Backbone interact. energy: 0.088 local terms energy: -387.889174 where: bonds (distance) C4'-P energy: -67.294 bonds (distance) P-C4' energy: -73.566 flat angles C4'-P-C4' energy: -81.297 flat angles P-C4'-P energy: -53.109 tors. eta vs tors. theta energy: -112.623 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1273.450629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.450629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.026429 (E_RNA) where: Base-Base interactions energy: -895.199 where: short stacking energy: -384.119 Base-Backbone interact. energy: -0.466 local terms energy: -379.361792 where: bonds (distance) C4'-P energy: -60.466 bonds (distance) P-C4' energy: -66.088 flat angles C4'-P-C4' energy: -76.266 flat angles P-C4'-P energy: -55.402 tors. eta vs tors. theta energy: -121.140 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1227.148722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.148722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.497145 (E_RNA) where: Base-Base interactions energy: -868.802 where: short stacking energy: -364.694 Base-Backbone interact. energy: -0.576 local terms energy: -358.119175 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -77.199 flat angles P-C4'-P energy: -60.750 tors. eta vs tors. theta energy: -105.867 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: 120 Temperature: 1.100000 Total energy: -1163.375758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.375758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.471360 (E_RNA) where: Base-Base interactions energy: -811.440 where: short stacking energy: -357.112 Base-Backbone interact. energy: -2.534 local terms energy: -350.497227 where: bonds (distance) C4'-P energy: -63.562 bonds (distance) P-C4' energy: -59.107 flat angles C4'-P-C4' energy: -68.681 flat angles P-C4'-P energy: -48.134 tors. eta vs tors. theta energy: -111.013 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1155.697754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.697754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.575632 (E_RNA) where: Base-Base interactions energy: -798.893 where: short stacking energy: -340.961 Base-Backbone interact. energy: -0.469 local terms energy: -357.212963 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -65.894 flat angles C4'-P-C4' energy: -80.265 flat angles P-C4'-P energy: -49.956 tors. eta vs tors. theta energy: -108.845 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1019.220184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.220184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.754039 (E_RNA) where: Base-Base interactions energy: -705.895 where: short stacking energy: -301.132 Base-Backbone interact. energy: -0.558 local terms energy: -315.300715 where: bonds (distance) C4'-P energy: -61.487 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -73.814 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -84.442 Dist. restrs. and SS energy: 2.534 (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: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1053.772749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.772749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.888863 (E_RNA) where: Base-Base interactions energy: -735.486 where: short stacking energy: -323.502 Base-Backbone interact. energy: -1.426 local terms energy: -317.977015 where: bonds (distance) C4'-P energy: -59.617 bonds (distance) P-C4' energy: -62.424 flat angles C4'-P-C4' energy: -74.520 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -85.502 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: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -958.787448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.787448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.882085 (E_RNA) where: Base-Base interactions energy: -672.279 where: short stacking energy: -281.753 Base-Backbone interact. energy: -0.892 local terms energy: -286.710911 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -70.801 flat angles C4'-P-C4' energy: -59.089 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -75.005 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: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -925.536675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.536675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.362344 (E_RNA) where: Base-Base interactions energy: -650.231 where: short stacking energy: -271.420 Base-Backbone interact. energy: -0.841 local terms energy: -276.290537 where: bonds (distance) C4'-P energy: -54.328 bonds (distance) P-C4' energy: -55.930 flat angles C4'-P-C4' energy: -53.766 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -79.146 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: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1345.850357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.850357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.310969 (E_RNA) where: Base-Base interactions energy: -950.334 where: short stacking energy: -365.834 Base-Backbone interact. energy: -0.101 local terms energy: -395.876508 where: bonds (distance) C4'-P energy: -75.391 bonds (distance) P-C4' energy: -73.000 flat angles C4'-P-C4' energy: -81.082 flat angles P-C4'-P energy: -53.409 tors. eta vs tors. theta energy: -112.994 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: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1272.416800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.416800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.939415 (E_RNA) where: Base-Base interactions energy: -891.633 where: short stacking energy: -363.661 Base-Backbone interact. energy: -1.486 local terms energy: -379.821131 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -67.572 flat angles C4'-P-C4' energy: -79.680 flat angles P-C4'-P energy: -59.408 tors. eta vs tors. theta energy: -109.182 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1270.180570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.180570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.801317 (E_RNA) where: Base-Base interactions energy: -890.173 where: short stacking energy: -383.260 Base-Backbone interact. energy: -0.758 local terms energy: -379.870084 where: bonds (distance) C4'-P energy: -73.250 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -77.682 flat angles P-C4'-P energy: -52.918 tors. eta vs tors. theta energy: -117.571 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1211.712573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.712573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.379535 (E_RNA) where: Base-Base interactions energy: -845.226 where: short stacking energy: -363.490 Base-Backbone interact. energy: -1.103 local terms energy: -366.050559 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -59.524 flat angles C4'-P-C4' energy: -78.006 flat angles P-C4'-P energy: -52.078 tors. eta vs tors. theta energy: -118.175 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: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1176.743652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.743652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.407339 (E_RNA) where: Base-Base interactions energy: -825.247 where: short stacking energy: -355.225 Base-Backbone interact. energy: -1.054 local terms energy: -352.105846 where: bonds (distance) C4'-P energy: -59.751 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -81.881 flat angles P-C4'-P energy: -44.220 tors. eta vs tors. theta energy: -108.396 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: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1173.262176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.262176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.639612 (E_RNA) where: Base-Base interactions energy: -812.006 where: short stacking energy: -359.134 Base-Backbone interact. energy: -0.668 local terms energy: -361.965239 where: bonds (distance) C4'-P energy: -65.552 bonds (distance) P-C4' energy: -60.210 flat angles C4'-P-C4' energy: -71.253 flat angles P-C4'-P energy: -50.143 tors. eta vs tors. theta energy: -114.807 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1034.717677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.717677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.315677 (E_RNA) where: Base-Base interactions energy: -716.358 where: short stacking energy: -288.693 Base-Backbone interact. energy: -1.733 local terms energy: -317.224436 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -71.869 flat angles C4'-P-C4' energy: -63.999 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -78.683 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1039.200047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.200047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.087471 (E_RNA) where: Base-Base interactions energy: -717.396 where: short stacking energy: -306.092 Base-Backbone interact. energy: -0.280 local terms energy: -322.410637 where: bonds (distance) C4'-P energy: -54.869 bonds (distance) P-C4' energy: -66.564 flat angles C4'-P-C4' energy: -64.720 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -94.041 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: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -969.886926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.886926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.748480 (E_RNA) where: Base-Base interactions energy: -676.477 where: short stacking energy: -284.275 Base-Backbone interact. energy: -2.457 local terms energy: -292.814619 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -76.756 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -74.321 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -917.350785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.350785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.234494 (E_RNA) where: Base-Base interactions energy: -643.626 where: short stacking energy: -268.799 Base-Backbone interact. energy: -0.546 local terms energy: -274.063450 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -68.185 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -72.146 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: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1324.298782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.298782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.208089 (E_RNA) where: Base-Base interactions energy: -962.909 where: short stacking energy: -377.024 Base-Backbone interact. energy: 0.091 local terms energy: -362.390346 where: bonds (distance) C4'-P energy: -68.756 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -84.338 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -106.030 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: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1307.198350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.198350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.081522 (E_RNA) where: Base-Base interactions energy: -910.616 where: short stacking energy: -388.816 Base-Backbone interact. energy: -0.971 local terms energy: -396.494714 where: bonds (distance) C4'-P energy: -64.698 bonds (distance) P-C4' energy: -74.594 flat angles C4'-P-C4' energy: -84.024 flat angles P-C4'-P energy: -55.487 tors. eta vs tors. theta energy: -117.691 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1264.382413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.382413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.939126 (E_RNA) where: Base-Base interactions energy: -878.689 where: short stacking energy: -359.712 Base-Backbone interact. energy: -1.312 local terms energy: -384.938453 where: bonds (distance) C4'-P energy: -56.251 bonds (distance) P-C4' energy: -76.378 flat angles C4'-P-C4' energy: -77.477 flat angles P-C4'-P energy: -60.401 tors. eta vs tors. theta energy: -114.431 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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1248.256687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.256687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.933047 (E_RNA) where: Base-Base interactions energy: -866.974 where: short stacking energy: -342.219 Base-Backbone interact. energy: -0.743 local terms energy: -381.215409 where: bonds (distance) C4'-P energy: -65.144 bonds (distance) P-C4' energy: -73.136 flat angles C4'-P-C4' energy: -82.353 flat angles P-C4'-P energy: -54.860 tors. eta vs tors. theta energy: -105.723 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1192.294814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.294814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.554319 (E_RNA) where: Base-Base interactions energy: -840.621 where: short stacking energy: -366.667 Base-Backbone interact. energy: -0.124 local terms energy: -352.809085 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -61.293 flat angles C4'-P-C4' energy: -68.997 flat angles P-C4'-P energy: -54.194 tors. eta vs tors. theta energy: -115.496 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1136.171824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.171824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.700461 (E_RNA) where: Base-Base interactions energy: -791.800 where: short stacking energy: -343.306 Base-Backbone interact. energy: 1.311 local terms energy: -346.211953 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -68.282 flat angles C4'-P-C4' energy: -74.268 flat angles P-C4'-P energy: -45.446 tors. eta vs tors. theta energy: -107.450 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1031.714098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.714098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.015798 (E_RNA) where: Base-Base interactions energy: -717.494 where: short stacking energy: -305.867 Base-Backbone interact. energy: -1.160 local terms energy: -314.361896 where: bonds (distance) C4'-P energy: -60.827 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -71.730 flat angles P-C4'-P energy: -43.630 tors. eta vs tors. theta energy: -85.924 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: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1072.420653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.420653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.129476 (E_RNA) where: Base-Base interactions energy: -753.010 where: short stacking energy: -304.004 Base-Backbone interact. energy: 1.395 local terms energy: -322.514490 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -78.166 flat angles P-C4'-P energy: -46.618 tors. eta vs tors. theta energy: -99.529 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -960.274780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.274780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.302882 (E_RNA) where: Base-Base interactions energy: -654.724 where: short stacking energy: -282.369 Base-Backbone interact. energy: 4.471 local terms energy: -311.049149 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -81.110 flat angles C4'-P-C4' energy: -66.062 flat angles P-C4'-P energy: -44.719 tors. eta vs tors. theta energy: -76.456 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: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -913.872084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.872084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.941321 (E_RNA) where: Base-Base interactions energy: -633.220 where: short stacking energy: -261.228 Base-Backbone interact. energy: -1.088 local terms energy: -285.632787 where: bonds (distance) C4'-P energy: -55.464 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -69.883 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -71.356 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1332.169876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.169876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.659872 (E_RNA) where: Base-Base interactions energy: -955.060 where: short stacking energy: -379.785 Base-Backbone interact. energy: -0.793 local terms energy: -376.806452 where: bonds (distance) C4'-P energy: -65.002 bonds (distance) P-C4' energy: -72.144 flat angles C4'-P-C4' energy: -81.682 flat angles P-C4'-P energy: -51.733 tors. eta vs tors. theta energy: -106.246 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1289.267536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.267536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.379993 (E_RNA) where: Base-Base interactions energy: -902.875 where: short stacking energy: -391.048 Base-Backbone interact. energy: -0.676 local terms energy: -386.829031 where: bonds (distance) C4'-P energy: -64.251 bonds (distance) P-C4' energy: -78.975 flat angles C4'-P-C4' energy: -81.525 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -121.439 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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1226.034379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.034379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.744102 (E_RNA) where: Base-Base interactions energy: -869.801 where: short stacking energy: -357.620 Base-Backbone interact. energy: -1.942 local terms energy: -355.001230 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -77.727 flat angles P-C4'-P energy: -59.455 tors. eta vs tors. theta energy: -101.985 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: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1222.730731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.730731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.399838 (E_RNA) where: Base-Base interactions energy: -873.547 where: short stacking energy: -362.183 Base-Backbone interact. energy: -0.471 local terms energy: -349.381813 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -65.224 flat angles C4'-P-C4' energy: -76.364 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -108.063 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1189.703580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.703580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.469062 (E_RNA) where: Base-Base interactions energy: -833.476 where: short stacking energy: -346.308 Base-Backbone interact. energy: -2.244 local terms energy: -355.748258 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -70.277 flat angles C4'-P-C4' energy: -81.673 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -109.468 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1065.345567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.345567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.800403 (E_RNA) where: Base-Base interactions energy: -737.681 where: short stacking energy: -308.700 Base-Backbone interact. energy: 0.699 local terms energy: -329.818379 where: bonds (distance) C4'-P energy: -61.085 bonds (distance) P-C4' energy: -73.823 flat angles C4'-P-C4' energy: -63.802 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -86.327 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1081.085845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.085845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.150095 (E_RNA) where: Base-Base interactions energy: -753.883 where: short stacking energy: -308.053 Base-Backbone interact. energy: -0.776 local terms energy: -327.491122 where: bonds (distance) C4'-P energy: -53.026 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -81.850 flat angles P-C4'-P energy: -50.247 tors. eta vs tors. theta energy: -99.338 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1051.939684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.939684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.328757 (E_RNA) where: Base-Base interactions energy: -734.940 where: short stacking energy: -297.838 Base-Backbone interact. energy: -1.830 local terms energy: -316.558078 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -69.580 flat angles C4'-P-C4' energy: -64.782 flat angles P-C4'-P energy: -51.882 tors. eta vs tors. theta energy: -90.089 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: 123 Temperature: 1.300000 Total energy: -941.166480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.166480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.318379 (E_RNA) where: Base-Base interactions energy: -671.172 where: short stacking energy: -287.035 Base-Backbone interact. energy: -1.239 local terms energy: -269.907974 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -72.961 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: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -906.458263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.458263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.500068 (E_RNA) where: Base-Base interactions energy: -635.382 where: short stacking energy: -264.629 Base-Backbone interact. energy: -1.347 local terms energy: -275.771098 where: bonds (distance) C4'-P energy: -58.073 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -67.522 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -71.061 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1338.222802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.222802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.546075 (E_RNA) where: Base-Base interactions energy: -947.821 where: short stacking energy: -388.630 Base-Backbone interact. energy: -2.306 local terms energy: -388.419049 where: bonds (distance) C4'-P energy: -73.658 bonds (distance) P-C4' energy: -69.962 flat angles C4'-P-C4' energy: -78.931 flat angles P-C4'-P energy: -53.316 tors. eta vs tors. theta energy: -112.553 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1278.569107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.569107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.773252 (E_RNA) where: Base-Base interactions energy: -882.390 where: short stacking energy: -380.979 Base-Backbone interact. energy: -0.331 local terms energy: -397.052518 where: bonds (distance) C4'-P energy: -68.327 bonds (distance) P-C4' energy: -74.506 flat angles C4'-P-C4' energy: -80.875 flat angles P-C4'-P energy: -50.035 tors. eta vs tors. theta energy: -123.309 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: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1257.598735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.598735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.350390 (E_RNA) where: Base-Base interactions energy: -882.209 where: short stacking energy: -366.213 Base-Backbone interact. energy: -0.983 local terms energy: -375.158304 where: bonds (distance) C4'-P energy: -65.847 bonds (distance) P-C4' energy: -62.900 flat angles C4'-P-C4' energy: -79.852 flat angles P-C4'-P energy: -57.778 tors. eta vs tors. theta energy: -108.782 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: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1232.154371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.154371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.707384 (E_RNA) where: Base-Base interactions energy: -858.320 where: short stacking energy: -366.154 Base-Backbone interact. energy: 1.408 local terms energy: -376.796097 where: bonds (distance) C4'-P energy: -74.517 bonds (distance) P-C4' energy: -66.002 flat angles C4'-P-C4' energy: -73.319 flat angles P-C4'-P energy: -51.054 tors. eta vs tors. theta energy: -111.904 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: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1198.074982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.074982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.651829 (E_RNA) where: Base-Base interactions energy: -831.916 where: short stacking energy: -337.572 Base-Backbone interact. energy: -0.582 local terms energy: -366.153920 where: bonds (distance) C4'-P energy: -64.376 bonds (distance) P-C4' energy: -63.165 flat angles C4'-P-C4' energy: -77.835 flat angles P-C4'-P energy: -51.834 tors. eta vs tors. theta energy: -108.943 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1090.988102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.988102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.574522 (E_RNA) where: Base-Base interactions energy: -763.423 where: short stacking energy: -323.612 Base-Backbone interact. energy: -0.596 local terms energy: -327.555093 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -73.263 flat angles P-C4'-P energy: -55.503 tors. eta vs tors. theta energy: -89.647 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1086.983124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.983124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.049614 (E_RNA) where: Base-Base interactions energy: -749.274 where: short stacking energy: -308.259 Base-Backbone interact. energy: -2.703 local terms energy: -336.072319 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -66.335 flat angles C4'-P-C4' energy: -75.309 flat angles P-C4'-P energy: -53.632 tors. eta vs tors. theta energy: -91.214 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1066.739202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.739202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.224686 (E_RNA) where: Base-Base interactions energy: -758.376 where: short stacking energy: -340.636 Base-Backbone interact. energy: 0.057 local terms energy: -311.905309 where: bonds (distance) C4'-P energy: -62.110 bonds (distance) P-C4' energy: -57.592 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -91.948 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: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -941.174625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.174625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.025174 (E_RNA) where: Base-Base interactions energy: -647.851 where: short stacking energy: -263.126 Base-Backbone interact. energy: 1.655 local terms energy: -295.829299 where: bonds (distance) C4'-P energy: -60.630 bonds (distance) P-C4' energy: -62.269 flat angles C4'-P-C4' energy: -70.204 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -72.843 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -933.457089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.457089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.086452 (E_RNA) where: Base-Base interactions energy: -663.160 where: short stacking energy: -279.599 Base-Backbone interact. energy: -0.522 local terms energy: -270.404533 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -75.234 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: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1342.416777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.416777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.001481 (E_RNA) where: Base-Base interactions energy: -961.073 where: short stacking energy: -385.998 Base-Backbone interact. energy: 1.792 local terms energy: -383.720524 where: bonds (distance) C4'-P energy: -64.671 bonds (distance) P-C4' energy: -71.113 flat angles C4'-P-C4' energy: -85.033 flat angles P-C4'-P energy: -54.452 tors. eta vs tors. theta energy: -108.452 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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1284.125739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.125739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.393298 (E_RNA) where: Base-Base interactions energy: -896.967 where: short stacking energy: -387.041 Base-Backbone interact. energy: -0.980 local terms energy: -389.445736 where: bonds (distance) C4'-P energy: -65.843 bonds (distance) P-C4' energy: -62.904 flat angles C4'-P-C4' energy: -84.114 flat angles P-C4'-P energy: -59.783 tors. eta vs tors. theta energy: -116.802 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1247.105516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.105516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.783295 (E_RNA) where: Base-Base interactions energy: -868.969 where: short stacking energy: -369.319 Base-Backbone interact. energy: -1.091 local terms energy: -377.723040 where: bonds (distance) C4'-P energy: -63.679 bonds (distance) P-C4' energy: -67.624 flat angles C4'-P-C4' energy: -83.616 flat angles P-C4'-P energy: -55.234 tors. eta vs tors. theta energy: -107.570 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1225.405307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.405307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.310065 (E_RNA) where: Base-Base interactions energy: -854.978 where: short stacking energy: -347.878 Base-Backbone interact. energy: -0.826 local terms energy: -370.506074 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -67.700 flat angles C4'-P-C4' energy: -81.180 flat angles P-C4'-P energy: -56.851 tors. eta vs tors. theta energy: -107.741 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1224.067012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.067012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.213303 (E_RNA) where: Base-Base interactions energy: -868.473 where: short stacking energy: -377.227 Base-Backbone interact. energy: -1.374 local terms energy: -355.366319 where: bonds (distance) C4'-P energy: -61.710 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -75.552 flat angles P-C4'-P energy: -54.395 tors. eta vs tors. theta energy: -113.118 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: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1106.948914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.948914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.251909 (E_RNA) where: Base-Base interactions energy: -769.935 where: short stacking energy: -316.185 Base-Backbone interact. energy: -0.666 local terms energy: -336.651791 where: bonds (distance) C4'-P energy: -71.056 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -73.157 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -87.858 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1049.176481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.176481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.274907 (E_RNA) where: Base-Base interactions energy: -726.193 where: short stacking energy: -310.564 Base-Backbone interact. energy: 0.249 local terms energy: -324.331491 where: bonds (distance) C4'-P energy: -67.339 bonds (distance) P-C4' energy: -56.097 flat angles C4'-P-C4' energy: -72.940 flat angles P-C4'-P energy: -55.329 tors. eta vs tors. theta energy: -72.628 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: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1093.002105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.002105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.973541 (E_RNA) where: Base-Base interactions energy: -757.586 where: short stacking energy: -330.857 Base-Backbone interact. energy: -0.216 local terms energy: -337.171258 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -68.768 flat angles C4'-P-C4' energy: -68.247 flat angles P-C4'-P energy: -53.112 tors. eta vs tors. theta energy: -95.602 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: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -981.709804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.709804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.754885 (E_RNA) where: Base-Base interactions energy: -670.832 where: short stacking energy: -295.423 Base-Backbone interact. energy: -0.795 local terms energy: -311.128148 where: bonds (distance) C4'-P energy: -66.475 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -67.652 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -75.250 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -944.004864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.004864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.040645 (E_RNA) where: Base-Base interactions energy: -649.198 where: short stacking energy: -269.335 Base-Backbone interact. energy: -0.756 local terms energy: -296.086729 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -66.843 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -75.269 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: 126 Temperature: 0.900000 Total energy: -1316.441178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.441178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.404668 (E_RNA) where: Base-Base interactions energy: -909.744 where: short stacking energy: -373.100 Base-Backbone interact. energy: -1.157 local terms energy: -406.503758 where: bonds (distance) C4'-P energy: -74.904 bonds (distance) P-C4' energy: -66.505 flat angles C4'-P-C4' energy: -86.599 flat angles P-C4'-P energy: -63.771 tors. eta vs tors. theta energy: -114.725 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1315.021880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.021880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.324082 (E_RNA) where: Base-Base interactions energy: -926.424 where: short stacking energy: -372.327 Base-Backbone interact. energy: 1.291 local terms energy: -390.190821 where: bonds (distance) C4'-P energy: -79.164 bonds (distance) P-C4' energy: -72.885 flat angles C4'-P-C4' energy: -79.573 flat angles P-C4'-P energy: -53.711 tors. eta vs tors. theta energy: -104.858 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: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1293.641101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.641101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.095821 (E_RNA) where: Base-Base interactions energy: -914.436 where: short stacking energy: -387.683 Base-Backbone interact. energy: -0.351 local terms energy: -379.309376 where: bonds (distance) C4'-P energy: -64.468 bonds (distance) P-C4' energy: -61.507 flat angles C4'-P-C4' energy: -82.139 flat angles P-C4'-P energy: -55.009 tors. eta vs tors. theta energy: -116.185 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1221.314480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.314480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.767558 (E_RNA) where: Base-Base interactions energy: -859.763 where: short stacking energy: -335.887 Base-Backbone interact. energy: -0.912 local terms energy: -361.092569 where: bonds (distance) C4'-P energy: -72.976 bonds (distance) P-C4' energy: -61.362 flat angles C4'-P-C4' energy: -85.371 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -94.965 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: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1192.051774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.051774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.076056 (E_RNA) where: Base-Base interactions energy: -840.510 where: short stacking energy: -355.544 Base-Backbone interact. energy: -0.780 local terms energy: -351.786185 where: bonds (distance) C4'-P energy: -55.680 bonds (distance) P-C4' energy: -69.001 flat angles C4'-P-C4' energy: -76.494 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -108.276 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: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1115.953131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.953131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.371997 (E_RNA) where: Base-Base interactions energy: -774.027 where: short stacking energy: -327.173 Base-Backbone interact. energy: -1.385 local terms energy: -340.960246 where: bonds (distance) C4'-P energy: -56.331 bonds (distance) P-C4' energy: -62.899 flat angles C4'-P-C4' energy: -71.977 flat angles P-C4'-P energy: -49.731 tors. eta vs tors. theta energy: -100.022 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1089.064065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.064065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.866231 (E_RNA) where: Base-Base interactions energy: -753.240 where: short stacking energy: -311.878 Base-Backbone interact. energy: -2.262 local terms energy: -334.365153 where: bonds (distance) C4'-P energy: -55.572 bonds (distance) P-C4' energy: -61.162 flat angles C4'-P-C4' energy: -67.367 flat angles P-C4'-P energy: -54.277 tors. eta vs tors. theta energy: -95.987 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: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -978.129097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.129097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.211957 (E_RNA) where: Base-Base interactions energy: -697.002 where: short stacking energy: -291.016 Base-Backbone interact. energy: -0.623 local terms energy: -281.586943 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -68.756 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -83.791 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -940.362620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.362620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.968955 (E_RNA) where: Base-Base interactions energy: -640.565 where: short stacking energy: -254.879 Base-Backbone interact. energy: -1.540 local terms energy: -298.864500 where: bonds (distance) C4'-P energy: -73.810 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -71.896 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: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1012.769257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.769257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.258582 (E_RNA) where: Base-Base interactions energy: -689.357 where: short stacking energy: -281.722 Base-Backbone interact. energy: 0.510 local terms energy: -325.410663 where: bonds (distance) C4'-P energy: -58.591 bonds (distance) P-C4' energy: -65.172 flat angles C4'-P-C4' energy: -74.386 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -85.639 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: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1300.758578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.758578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.865056 (E_RNA) where: Base-Base interactions energy: -899.854 where: short stacking energy: -386.513 Base-Backbone interact. energy: -1.398 local terms energy: -400.612732 where: bonds (distance) C4'-P energy: -80.163 bonds (distance) P-C4' energy: -64.342 flat angles C4'-P-C4' energy: -82.728 flat angles P-C4'-P energy: -58.671 tors. eta vs tors. theta energy: -114.709 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1297.943673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.943673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.670099 (E_RNA) where: Base-Base interactions energy: -921.084 where: short stacking energy: -373.474 Base-Backbone interact. energy: -1.763 local terms energy: -375.823085 where: bonds (distance) C4'-P energy: -64.389 bonds (distance) P-C4' energy: -69.190 flat angles C4'-P-C4' energy: -77.816 flat angles P-C4'-P energy: -55.632 tors. eta vs tors. theta energy: -108.796 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1282.820560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.820560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.197628 (E_RNA) where: Base-Base interactions energy: -922.442 where: short stacking energy: -370.106 Base-Backbone interact. energy: -2.054 local terms energy: -358.701233 where: bonds (distance) C4'-P energy: -60.963 bonds (distance) P-C4' energy: -63.553 flat angles C4'-P-C4' energy: -74.621 flat angles P-C4'-P energy: -50.755 tors. eta vs tors. theta energy: -108.809 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1224.597189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.597189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.472780 (E_RNA) where: Base-Base interactions energy: -846.380 where: short stacking energy: -360.753 Base-Backbone interact. energy: -1.586 local terms energy: -378.506609 where: bonds (distance) C4'-P energy: -59.939 bonds (distance) P-C4' energy: -77.413 flat angles C4'-P-C4' energy: -79.169 flat angles P-C4'-P energy: -44.545 tors. eta vs tors. theta energy: -117.440 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: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1196.117856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.117856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.066824 (E_RNA) where: Base-Base interactions energy: -855.113 where: short stacking energy: -339.941 Base-Backbone interact. energy: -2.152 local terms energy: -339.801568 where: bonds (distance) C4'-P energy: -68.710 bonds (distance) P-C4' energy: -64.174 flat angles C4'-P-C4' energy: -70.620 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -95.691 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1111.243446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.243446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.558381 (E_RNA) where: Base-Base interactions energy: -775.214 where: short stacking energy: -335.700 Base-Backbone interact. energy: -0.709 local terms energy: -337.635742 where: bonds (distance) C4'-P energy: -59.271 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -73.152 flat angles P-C4'-P energy: -55.654 tors. eta vs tors. theta energy: -95.091 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1076.062298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.062298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.591394 (E_RNA) where: Base-Base interactions energy: -749.274 where: short stacking energy: -300.880 Base-Backbone interact. energy: -0.628 local terms energy: -328.688878 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -62.718 flat angles C4'-P-C4' energy: -66.226 flat angles P-C4'-P energy: -56.534 tors. eta vs tors. theta energy: -90.914 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: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1019.896618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.896618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.849460 (E_RNA) where: Base-Base interactions energy: -735.343 where: short stacking energy: -306.792 Base-Backbone interact. energy: -0.270 local terms energy: -285.237150 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -47.809 tors. eta vs tors. theta energy: -76.966 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: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -995.804048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.804048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.678394 (E_RNA) where: Base-Base interactions energy: -711.190 where: short stacking energy: -294.711 Base-Backbone interact. energy: -1.840 local terms energy: -283.648481 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -59.423 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -86.976 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -948.299667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.299667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.760153 (E_RNA) where: Base-Base interactions energy: -646.437 where: short stacking energy: -265.608 Base-Backbone interact. energy: -0.835 local terms energy: -302.487833 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -63.111 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -55.454 tors. eta vs tors. theta energy: -82.351 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: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1316.090700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.090700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.706235 (E_RNA) where: Base-Base interactions energy: -922.971 where: short stacking energy: -381.310 Base-Backbone interact. energy: 2.565 local terms energy: -396.300691 where: bonds (distance) C4'-P energy: -75.278 bonds (distance) P-C4' energy: -72.935 flat angles C4'-P-C4' energy: -80.564 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -124.476 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: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1303.242936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.242936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.204511 (E_RNA) where: Base-Base interactions energy: -917.529 where: short stacking energy: -376.551 Base-Backbone interact. energy: 0.124 local terms energy: -386.798658 where: bonds (distance) C4'-P energy: -65.114 bonds (distance) P-C4' energy: -65.668 flat angles C4'-P-C4' energy: -85.331 flat angles P-C4'-P energy: -57.325 tors. eta vs tors. theta energy: -113.360 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1259.076549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.076549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.648999 (E_RNA) where: Base-Base interactions energy: -879.582 where: short stacking energy: -379.095 Base-Backbone interact. energy: -2.238 local terms energy: -378.829182 where: bonds (distance) C4'-P energy: -62.287 bonds (distance) P-C4' energy: -71.936 flat angles C4'-P-C4' energy: -82.112 flat angles P-C4'-P energy: -54.784 tors. eta vs tors. theta energy: -107.711 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: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1264.099081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.099081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.081877 (E_RNA) where: Base-Base interactions energy: -873.117 where: short stacking energy: -363.400 Base-Backbone interact. energy: -1.570 local terms energy: -390.394862 where: bonds (distance) C4'-P energy: -68.977 bonds (distance) P-C4' energy: -77.828 flat angles C4'-P-C4' energy: -78.599 flat angles P-C4'-P energy: -49.488 tors. eta vs tors. theta energy: -115.504 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1206.805361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.805361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.314974 (E_RNA) where: Base-Base interactions energy: -865.986 where: short stacking energy: -334.561 Base-Backbone interact. energy: 1.922 local terms energy: -346.251138 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -68.534 flat angles C4'-P-C4' energy: -77.169 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -103.221 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1124.573752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.573752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.305292 (E_RNA) where: Base-Base interactions energy: -803.159 where: short stacking energy: -329.333 Base-Backbone interact. energy: -1.173 local terms energy: -321.972342 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -68.090 flat angles C4'-P-C4' energy: -70.568 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -93.363 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1059.781135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.781135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.603886 (E_RNA) where: Base-Base interactions energy: -764.184 where: short stacking energy: -320.288 Base-Backbone interact. energy: -1.113 local terms energy: -297.307273 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -67.760 flat angles C4'-P-C4' energy: -70.555 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -83.329 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: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1020.305483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.305483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.258397 (E_RNA) where: Base-Base interactions energy: -734.366 where: short stacking energy: -306.108 Base-Backbone interact. energy: -1.698 local terms energy: -287.193651 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -50.170 tors. eta vs tors. theta energy: -88.310 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1002.120217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.120217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.095242 (E_RNA) where: Base-Base interactions energy: -687.285 where: short stacking energy: -298.102 Base-Backbone interact. energy: -2.345 local terms energy: -313.464913 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -65.957 flat angles C4'-P-C4' energy: -73.864 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -84.289 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -935.362114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.362114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.262352 (E_RNA) where: Base-Base interactions energy: -656.970 where: short stacking energy: -274.348 Base-Backbone interact. energy: 0.571 local terms energy: -280.863530 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -56.655 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -72.674 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: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1312.523516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.523516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.163715 (E_RNA) where: Base-Base interactions energy: -912.626 where: short stacking energy: -378.501 Base-Backbone interact. energy: -1.849 local terms energy: -398.687805 where: bonds (distance) C4'-P energy: -70.635 bonds (distance) P-C4' energy: -68.209 flat angles C4'-P-C4' energy: -85.552 flat angles P-C4'-P energy: -58.823 tors. eta vs tors. theta energy: -115.470 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1271.255249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.255249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.912224 (E_RNA) where: Base-Base interactions energy: -885.918 where: short stacking energy: -392.307 Base-Backbone interact. energy: -1.181 local terms energy: -385.813376 where: bonds (distance) C4'-P energy: -73.657 bonds (distance) P-C4' energy: -67.227 flat angles C4'-P-C4' energy: -81.413 flat angles P-C4'-P energy: -46.272 tors. eta vs tors. theta energy: -117.244 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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1297.088457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.088457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.701041 (E_RNA) where: Base-Base interactions energy: -913.368 where: short stacking energy: -377.123 Base-Backbone interact. energy: 1.886 local terms energy: -386.219622 where: bonds (distance) C4'-P energy: -68.579 bonds (distance) P-C4' energy: -73.817 flat angles C4'-P-C4' energy: -83.745 flat angles P-C4'-P energy: -52.341 tors. eta vs tors. theta energy: -107.737 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1277.844194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.844194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.237302 (E_RNA) where: Base-Base interactions energy: -893.481 where: short stacking energy: -375.697 Base-Backbone interact. energy: -2.420 local terms energy: -385.336437 where: bonds (distance) C4'-P energy: -61.776 bonds (distance) P-C4' energy: -76.324 flat angles C4'-P-C4' energy: -84.536 flat angles P-C4'-P energy: -54.626 tors. eta vs tors. theta energy: -108.074 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: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1189.434177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.434177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.923204 (E_RNA) where: Base-Base interactions energy: -840.292 where: short stacking energy: -332.561 Base-Backbone interact. energy: -4.189 local terms energy: -346.442665 where: bonds (distance) C4'-P energy: -59.522 bonds (distance) P-C4' energy: -70.098 flat angles C4'-P-C4' energy: -76.540 flat angles P-C4'-P energy: -45.699 tors. eta vs tors. theta energy: -94.584 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: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1126.472590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.472590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.070339 (E_RNA) where: Base-Base interactions energy: -785.772 where: short stacking energy: -336.586 Base-Backbone interact. energy: -1.207 local terms energy: -341.091896 where: bonds (distance) C4'-P energy: -52.845 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -76.121 flat angles P-C4'-P energy: -49.053 tors. eta vs tors. theta energy: -104.370 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: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1064.141546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.141546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.237127 (E_RNA) where: Base-Base interactions energy: -740.141 where: short stacking energy: -306.581 Base-Backbone interact. energy: -1.465 local terms energy: -323.631283 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -65.450 flat angles C4'-P-C4' energy: -67.462 flat angles P-C4'-P energy: -50.799 tors. eta vs tors. theta energy: -85.587 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1011.570834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.570834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.620007 (E_RNA) where: Base-Base interactions energy: -698.571 where: short stacking energy: -286.082 Base-Backbone interact. energy: -0.896 local terms energy: -313.153293 where: bonds (distance) C4'-P energy: -55.249 bonds (distance) P-C4' energy: -65.898 flat angles C4'-P-C4' energy: -64.592 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -82.045 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1011.318816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.318816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.869487 (E_RNA) where: Base-Base interactions energy: -700.018 where: short stacking energy: -293.398 Base-Backbone interact. energy: -1.031 local terms energy: -310.821375 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -63.691 flat angles C4'-P-C4' energy: -64.493 flat angles P-C4'-P energy: -48.140 tors. eta vs tors. theta energy: -88.354 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -946.877490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.877490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.076740 (E_RNA) where: Base-Base interactions energy: -653.153 where: short stacking energy: -266.069 Base-Backbone interact. energy: 0.479 local terms energy: -295.402918 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -63.020 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -49.069 tors. eta vs tors. theta energy: -79.186 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1311.541256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.541256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.110590 (E_RNA) where: Base-Base interactions energy: -913.513 where: short stacking energy: -395.910 Base-Backbone interact. energy: -1.218 local terms energy: -397.379127 where: bonds (distance) C4'-P energy: -68.887 bonds (distance) P-C4' energy: -68.313 flat angles C4'-P-C4' energy: -87.661 flat angles P-C4'-P energy: -55.032 tors. eta vs tors. theta energy: -117.486 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1261.403181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.403181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.605444 (E_RNA) where: Base-Base interactions energy: -870.115 where: short stacking energy: -376.282 Base-Backbone interact. energy: -0.357 local terms energy: -392.133160 where: bonds (distance) C4'-P energy: -74.261 bonds (distance) P-C4' energy: -72.461 flat angles C4'-P-C4' energy: -74.269 flat angles P-C4'-P energy: -58.897 tors. eta vs tors. theta energy: -112.246 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: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1285.724451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.724451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.336598 (E_RNA) where: Base-Base interactions energy: -916.301 where: short stacking energy: -359.795 Base-Backbone interact. energy: 0.455 local terms energy: -370.490553 where: bonds (distance) C4'-P energy: -63.316 bonds (distance) P-C4' energy: -70.756 flat angles C4'-P-C4' energy: -77.301 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -110.814 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1268.579340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.579340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.399873 (E_RNA) where: Base-Base interactions energy: -903.933 where: short stacking energy: -358.976 Base-Backbone interact. energy: -0.631 local terms energy: -364.835533 where: bonds (distance) C4'-P energy: -55.023 bonds (distance) P-C4' energy: -66.495 flat angles C4'-P-C4' energy: -80.717 flat angles P-C4'-P energy: -58.499 tors. eta vs tors. theta energy: -104.101 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: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1201.076740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.076740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.953175 (E_RNA) where: Base-Base interactions energy: -864.722 where: short stacking energy: -351.093 Base-Backbone interact. energy: -0.998 local terms energy: -336.233107 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -60.331 flat angles C4'-P-C4' energy: -80.887 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -103.827 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: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1131.269453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.269453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.243347 (E_RNA) where: Base-Base interactions energy: -809.266 where: short stacking energy: -349.810 Base-Backbone interact. energy: 0.507 local terms energy: -323.485014 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -64.421 flat angles P-C4'-P energy: -52.584 tors. eta vs tors. theta energy: -104.448 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: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1065.860835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.860835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.481751 (E_RNA) where: Base-Base interactions energy: -736.568 where: short stacking energy: -317.495 Base-Backbone interact. energy: -2.708 local terms energy: -328.205322 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -60.485 flat angles C4'-P-C4' energy: -75.176 flat angles P-C4'-P energy: -54.921 tors. eta vs tors. theta energy: -93.094 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: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1054.035168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.035168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.878111 (E_RNA) where: Base-Base interactions energy: -750.499 where: short stacking energy: -297.918 Base-Backbone interact. energy: -1.668 local terms energy: -302.710351 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -72.510 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -52.659 tors. eta vs tors. theta energy: -74.505 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: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -961.370015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.370015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.198324 (E_RNA) where: Base-Base interactions energy: -660.147 where: short stacking energy: -274.150 Base-Backbone interact. energy: -2.109 local terms energy: -299.942303 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -70.058 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -78.141 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: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -946.698817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.698817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.158608 (E_RNA) where: Base-Base interactions energy: -675.693 where: short stacking energy: -253.684 Base-Backbone interact. energy: 1.280 local terms energy: -273.745903 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -57.842 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -74.350 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: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1310.639894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.639894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.333878 (E_RNA) where: Base-Base interactions energy: -911.610 where: short stacking energy: -390.333 Base-Backbone interact. energy: -0.862 local terms energy: -398.862206 where: bonds (distance) C4'-P energy: -66.894 bonds (distance) P-C4' energy: -70.487 flat angles C4'-P-C4' energy: -84.054 flat angles P-C4'-P energy: -55.503 tors. eta vs tors. theta energy: -121.924 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1270.659457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.659457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.934636 (E_RNA) where: Base-Base interactions energy: -880.641 where: short stacking energy: -366.363 Base-Backbone interact. energy: -0.560 local terms energy: -389.733802 where: bonds (distance) C4'-P energy: -67.368 bonds (distance) P-C4' energy: -75.257 flat angles C4'-P-C4' energy: -74.935 flat angles P-C4'-P energy: -55.181 tors. eta vs tors. theta energy: -116.992 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1291.484501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.484501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.832970 (E_RNA) where: Base-Base interactions energy: -918.672 where: short stacking energy: -382.232 Base-Backbone interact. energy: 2.824 local terms energy: -375.984970 where: bonds (distance) C4'-P energy: -60.619 bonds (distance) P-C4' energy: -70.561 flat angles C4'-P-C4' energy: -77.104 flat angles P-C4'-P energy: -55.273 tors. eta vs tors. theta energy: -112.427 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1228.667069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.667069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.586260 (E_RNA) where: Base-Base interactions energy: -886.629 where: short stacking energy: -363.631 Base-Backbone interact. energy: -1.684 local terms energy: -341.273602 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -72.827 flat angles P-C4'-P energy: -51.356 tors. eta vs tors. theta energy: -110.411 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: 131 Temperature: 1.100000 Total energy: -1190.862680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.862680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.734201 (E_RNA) where: Base-Base interactions energy: -855.168 where: short stacking energy: -356.235 Base-Backbone interact. energy: -0.953 local terms energy: -335.612845 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -64.763 flat angles C4'-P-C4' energy: -67.726 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -97.616 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1139.203209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.203209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.765040 (E_RNA) where: Base-Base interactions energy: -779.403 where: short stacking energy: -355.556 Base-Backbone interact. energy: -1.163 local terms energy: -360.199297 where: bonds (distance) C4'-P energy: -63.303 bonds (distance) P-C4' energy: -62.612 flat angles C4'-P-C4' energy: -75.242 flat angles P-C4'-P energy: -54.983 tors. eta vs tors. theta energy: -104.059 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: 131 Temperature: 1.200000 Total energy: -1065.959502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.959502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.365847 (E_RNA) where: Base-Base interactions energy: -758.088 where: short stacking energy: -311.216 Base-Backbone interact. energy: -2.029 local terms energy: -307.248521 where: bonds (distance) C4'-P energy: -60.074 bonds (distance) P-C4' energy: -57.660 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -44.862 tors. eta vs tors. theta energy: -86.361 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: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -976.429490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.429490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.402533 (E_RNA) where: Base-Base interactions energy: -671.298 where: short stacking energy: -263.007 Base-Backbone interact. energy: -0.723 local terms energy: -305.381155 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -66.876 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -48.323 tors. eta vs tors. theta energy: -83.076 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -988.405046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.405046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.680103 (E_RNA) where: Base-Base interactions energy: -705.135 where: short stacking energy: -294.849 Base-Backbone interact. energy: -2.493 local terms energy: -282.052699 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -64.767 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -80.538 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: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -945.843126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.843126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.827477 (E_RNA) where: Base-Base interactions energy: -662.159 where: short stacking energy: -263.001 Base-Backbone interact. energy: -3.072 local terms energy: -282.596077 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -62.414 flat angles C4'-P-C4' energy: -65.025 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -74.171 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: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1334.748086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.748086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.998313 (E_RNA) where: Base-Base interactions energy: -922.377 where: short stacking energy: -393.573 Base-Backbone interact. energy: -1.645 local terms energy: -411.975946 where: bonds (distance) C4'-P energy: -72.538 bonds (distance) P-C4' energy: -77.047 flat angles C4'-P-C4' energy: -81.141 flat angles P-C4'-P energy: -54.458 tors. eta vs tors. theta energy: -126.792 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1272.036950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.036950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.238471 (E_RNA) where: Base-Base interactions energy: -878.316 where: short stacking energy: -375.139 Base-Backbone interact. energy: -1.588 local terms energy: -395.334522 where: bonds (distance) C4'-P energy: -67.616 bonds (distance) P-C4' energy: -72.296 flat angles C4'-P-C4' energy: -82.985 flat angles P-C4'-P energy: -59.747 tors. eta vs tors. theta energy: -112.690 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1283.391387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.391387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.369539 (E_RNA) where: Base-Base interactions energy: -895.345 where: short stacking energy: -383.365 Base-Backbone interact. energy: -0.377 local terms energy: -388.647464 where: bonds (distance) C4'-P energy: -66.013 bonds (distance) P-C4' energy: -69.875 flat angles C4'-P-C4' energy: -78.519 flat angles P-C4'-P energy: -59.479 tors. eta vs tors. theta energy: -114.762 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1239.990675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.990675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.590404 (E_RNA) where: Base-Base interactions energy: -865.531 where: short stacking energy: -354.223 Base-Backbone interact. energy: -1.072 local terms energy: -373.987373 where: bonds (distance) C4'-P energy: -68.049 bonds (distance) P-C4' energy: -58.685 flat angles C4'-P-C4' energy: -81.291 flat angles P-C4'-P energy: -55.981 tors. eta vs tors. theta energy: -109.981 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1193.275586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.275586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.619888 (E_RNA) where: Base-Base interactions energy: -846.989 where: short stacking energy: -341.944 Base-Backbone interact. energy: -1.013 local terms energy: -346.618210 where: bonds (distance) C4'-P energy: -62.200 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -74.213 flat angles P-C4'-P energy: -54.342 tors. eta vs tors. theta energy: -100.894 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1148.060499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.060499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.803827 (E_RNA) where: Base-Base interactions energy: -805.127 where: short stacking energy: -349.536 Base-Backbone interact. energy: -0.876 local terms energy: -342.801097 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -71.456 flat angles C4'-P-C4' energy: -78.660 flat angles P-C4'-P energy: -51.149 tors. eta vs tors. theta energy: -97.350 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1077.798982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.798982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.623006 (E_RNA) where: Base-Base interactions energy: -761.787 where: short stacking energy: -320.429 Base-Backbone interact. energy: -0.605 local terms energy: -316.231115 where: bonds (distance) C4'-P energy: -65.556 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -63.903 flat angles P-C4'-P energy: -46.602 tors. eta vs tors. theta energy: -81.006 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: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1014.106401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.106401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.660622 (E_RNA) where: Base-Base interactions energy: -693.048 where: short stacking energy: -295.866 Base-Backbone interact. energy: -0.962 local terms energy: -321.650819 where: bonds (distance) C4'-P energy: -60.733 bonds (distance) P-C4' energy: -60.382 flat angles C4'-P-C4' energy: -67.789 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -89.636 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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -995.007659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.007659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.337107 (E_RNA) where: Base-Base interactions energy: -682.785 where: short stacking energy: -287.706 Base-Backbone interact. energy: 0.085 local terms energy: -313.636423 where: bonds (distance) C4'-P energy: -58.851 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -69.113 flat angles P-C4'-P energy: -45.000 tors. eta vs tors. theta energy: -85.203 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -961.477602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.477602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.342890 (E_RNA) where: Base-Base interactions energy: -670.025 where: short stacking energy: -276.293 Base-Backbone interact. energy: 0.587 local terms energy: -294.904773 where: bonds (distance) C4'-P energy: -57.726 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -62.731 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -78.447 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: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1322.668658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.668658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.093751 (E_RNA) where: Base-Base interactions energy: -909.821 where: short stacking energy: -386.156 Base-Backbone interact. energy: -0.854 local terms energy: -413.418630 where: bonds (distance) C4'-P energy: -74.840 bonds (distance) P-C4' energy: -73.489 flat angles C4'-P-C4' energy: -78.338 flat angles P-C4'-P energy: -63.346 tors. eta vs tors. theta energy: -123.406 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: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1324.720259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.720259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.455263 (E_RNA) where: Base-Base interactions energy: -927.411 where: short stacking energy: -387.810 Base-Backbone interact. energy: 1.790 local terms energy: -399.834441 where: bonds (distance) C4'-P energy: -67.108 bonds (distance) P-C4' energy: -73.027 flat angles C4'-P-C4' energy: -84.955 flat angles P-C4'-P energy: -62.144 tors. eta vs tors. theta energy: -112.601 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1248.458404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.458404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.086772 (E_RNA) where: Base-Base interactions energy: -888.667 where: short stacking energy: -369.223 Base-Backbone interact. energy: -1.439 local terms energy: -359.981052 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -66.821 flat angles C4'-P-C4' energy: -73.365 flat angles P-C4'-P energy: -52.007 tors. eta vs tors. theta energy: -109.920 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: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1238.896973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.896973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.073595 (E_RNA) where: Base-Base interactions energy: -885.538 where: short stacking energy: -347.152 Base-Backbone interact. energy: -1.571 local terms energy: -352.963953 where: bonds (distance) C4'-P energy: -57.265 bonds (distance) P-C4' energy: -65.791 flat angles C4'-P-C4' energy: -70.610 flat angles P-C4'-P energy: -54.921 tors. eta vs tors. theta energy: -104.376 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1180.024282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.024282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.632550 (E_RNA) where: Base-Base interactions energy: -827.179 where: short stacking energy: -349.803 Base-Backbone interact. energy: -2.278 local terms energy: -352.175870 where: bonds (distance) C4'-P energy: -59.791 bonds (distance) P-C4' energy: -64.282 flat angles C4'-P-C4' energy: -70.972 flat angles P-C4'-P energy: -48.748 tors. eta vs tors. theta energy: -108.383 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: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1171.002182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.002182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.424263 (E_RNA) where: Base-Base interactions energy: -818.116 where: short stacking energy: -339.634 Base-Backbone interact. energy: -0.265 local terms energy: -354.042890 where: bonds (distance) C4'-P energy: -61.261 bonds (distance) P-C4' energy: -59.495 flat angles C4'-P-C4' energy: -75.372 flat angles P-C4'-P energy: -52.119 tors. eta vs tors. theta energy: -105.796 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1068.114949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.114949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.291995 (E_RNA) where: Base-Base interactions energy: -750.245 where: short stacking energy: -294.063 Base-Backbone interact. energy: -0.047 local terms energy: -319.000179 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -63.539 flat angles C4'-P-C4' energy: -76.584 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -84.765 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1043.999873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.999873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.309703 (E_RNA) where: Base-Base interactions energy: -733.243 where: short stacking energy: -318.537 Base-Backbone interact. energy: -0.242 local terms energy: -312.825482 where: bonds (distance) C4'-P energy: -60.912 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -78.907 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -90.729 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -972.582675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.582675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.322331 (E_RNA) where: Base-Base interactions energy: -676.586 where: short stacking energy: -281.662 Base-Backbone interact. energy: -0.720 local terms energy: -297.016500 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -71.830 flat angles P-C4'-P energy: -45.292 tors. eta vs tors. theta energy: -75.709 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: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -949.792074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.792074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.577548 (E_RNA) where: Base-Base interactions energy: -666.760 where: short stacking energy: -274.346 Base-Backbone interact. energy: 5.712 local terms energy: -291.529677 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -57.926 flat angles C4'-P-C4' energy: -61.817 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -77.199 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: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1315.636282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.636282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.333399 (E_RNA) where: Base-Base interactions energy: -929.617 where: short stacking energy: -401.931 Base-Backbone interact. energy: -2.156 local terms energy: -384.560807 where: bonds (distance) C4'-P energy: -72.185 bonds (distance) P-C4' energy: -62.392 flat angles C4'-P-C4' energy: -83.535 flat angles P-C4'-P energy: -46.387 tors. eta vs tors. theta energy: -120.062 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: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1269.784121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.784121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.135690 (E_RNA) where: Base-Base interactions energy: -885.183 where: short stacking energy: -385.757 Base-Backbone interact. energy: -1.930 local terms energy: -384.022150 where: bonds (distance) C4'-P energy: -67.734 bonds (distance) P-C4' energy: -72.071 flat angles C4'-P-C4' energy: -82.144 flat angles P-C4'-P energy: -50.641 tors. eta vs tors. theta energy: -111.434 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: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1241.482264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.482264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.740847 (E_RNA) where: Base-Base interactions energy: -876.458 where: short stacking energy: -351.115 Base-Backbone interact. energy: -0.575 local terms energy: -364.707449 where: bonds (distance) C4'-P energy: -60.002 bonds (distance) P-C4' energy: -72.449 flat angles C4'-P-C4' energy: -76.539 flat angles P-C4'-P energy: -51.909 tors. eta vs tors. theta energy: -103.808 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1250.774469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.774469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.689022 (E_RNA) where: Base-Base interactions energy: -874.689 where: short stacking energy: -349.190 Base-Backbone interact. energy: -0.574 local terms energy: -376.425777 where: bonds (distance) C4'-P energy: -75.894 bonds (distance) P-C4' energy: -67.062 flat angles C4'-P-C4' energy: -78.863 flat angles P-C4'-P energy: -51.072 tors. eta vs tors. theta energy: -103.535 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: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1222.531284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.531284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.513285 (E_RNA) where: Base-Base interactions energy: -872.527 where: short stacking energy: -343.217 Base-Backbone interact. energy: -2.798 local terms energy: -348.188432 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -75.357 flat angles C4'-P-C4' energy: -71.892 flat angles P-C4'-P energy: -48.644 tors. eta vs tors. theta energy: -101.077 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1176.321353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.321353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.794317 (E_RNA) where: Base-Base interactions energy: -825.719 where: short stacking energy: -346.294 Base-Backbone interact. energy: -1.936 local terms energy: -349.139843 where: bonds (distance) C4'-P energy: -56.166 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -87.262 flat angles P-C4'-P energy: -46.987 tors. eta vs tors. theta energy: -107.817 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: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1094.637448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.637448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.237461 (E_RNA) where: Base-Base interactions energy: -775.558 where: short stacking energy: -323.423 Base-Backbone interact. energy: 0.188 local terms energy: -320.866859 where: bonds (distance) C4'-P energy: -69.802 bonds (distance) P-C4' energy: -68.576 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -90.849 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1050.633165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.633165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.120108 (E_RNA) where: Base-Base interactions energy: -738.388 where: short stacking energy: -307.862 Base-Backbone interact. energy: -0.765 local terms energy: -313.967129 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -62.982 flat angles C4'-P-C4' energy: -65.168 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -88.045 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: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1017.569189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.569189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.713007 (E_RNA) where: Base-Base interactions energy: -686.809 where: short stacking energy: -280.337 Base-Backbone interact. energy: -0.583 local terms energy: -331.320395 where: bonds (distance) C4'-P energy: -63.052 bonds (distance) P-C4' energy: -66.484 flat angles C4'-P-C4' energy: -74.319 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -82.873 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: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -985.696179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.696179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.440976 (E_RNA) where: Base-Base interactions energy: -695.522 where: short stacking energy: -288.956 Base-Backbone interact. energy: 0.018 local terms energy: -292.936549 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -58.241 flat angles C4'-P-C4' energy: -63.722 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -82.009 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: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1318.462958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.462958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.374682 (E_RNA) where: Base-Base interactions energy: -897.467 where: short stacking energy: -374.690 Base-Backbone interact. energy: -0.464 local terms energy: -421.443373 where: bonds (distance) C4'-P energy: -73.278 bonds (distance) P-C4' energy: -80.325 flat angles C4'-P-C4' energy: -85.529 flat angles P-C4'-P energy: -55.295 tors. eta vs tors. theta energy: -127.017 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1287.027176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.027176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.815152 (E_RNA) where: Base-Base interactions energy: -917.685 where: short stacking energy: -378.407 Base-Backbone interact. energy: -0.901 local terms energy: -369.229256 where: bonds (distance) C4'-P energy: -67.299 bonds (distance) P-C4' energy: -63.614 flat angles C4'-P-C4' energy: -73.271 flat angles P-C4'-P energy: -53.838 tors. eta vs tors. theta energy: -111.207 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1260.494402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.494402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.945989 (E_RNA) where: Base-Base interactions energy: -878.189 where: short stacking energy: -381.946 Base-Backbone interact. energy: -2.715 local terms energy: -380.042135 where: bonds (distance) C4'-P energy: -65.355 bonds (distance) P-C4' energy: -80.039 flat angles C4'-P-C4' energy: -76.927 flat angles P-C4'-P energy: -53.950 tors. eta vs tors. theta energy: -103.771 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1223.673115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.673115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.690880 (E_RNA) where: Base-Base interactions energy: -866.191 where: short stacking energy: -346.390 Base-Backbone interact. energy: 1.729 local terms energy: -360.229214 where: bonds (distance) C4'-P energy: -59.616 bonds (distance) P-C4' energy: -64.640 flat angles C4'-P-C4' energy: -85.388 flat angles P-C4'-P energy: -51.866 tors. eta vs tors. theta energy: -98.720 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1186.860173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.860173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.678307 (E_RNA) where: Base-Base interactions energy: -852.284 where: short stacking energy: -341.708 Base-Backbone interact. energy: -0.947 local terms energy: -334.447600 where: bonds (distance) C4'-P energy: -59.205 bonds (distance) P-C4' energy: -64.159 flat angles C4'-P-C4' energy: -69.917 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -92.881 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1142.955203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.955203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.884749 (E_RNA) where: Base-Base interactions energy: -828.831 where: short stacking energy: -364.652 Base-Backbone interact. energy: -1.010 local terms energy: -315.044579 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -60.800 flat angles C4'-P-C4' energy: -65.813 flat angles P-C4'-P energy: -47.460 tors. eta vs tors. theta energy: -95.775 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: 135 Temperature: 1.200000 Total energy: -1067.124008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.124008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.793299 (E_RNA) where: Base-Base interactions energy: -747.373 where: short stacking energy: -299.270 Base-Backbone interact. energy: 3.002 local terms energy: -323.422141 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -66.336 flat angles C4'-P-C4' energy: -71.869 flat angles P-C4'-P energy: -51.320 tors. eta vs tors. theta energy: -81.582 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1028.747432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.747432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.906171 (E_RNA) where: Base-Base interactions energy: -716.632 where: short stacking energy: -305.695 Base-Backbone interact. energy: -1.604 local terms energy: -312.669670 where: bonds (distance) C4'-P energy: -64.421 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -65.994 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -90.026 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: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1009.424741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.424741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.190224 (E_RNA) where: Base-Base interactions energy: -690.612 where: short stacking energy: -299.316 Base-Backbone interact. energy: 0.372 local terms energy: -319.950490 where: bonds (distance) C4'-P energy: -71.083 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -64.713 flat angles P-C4'-P energy: -42.459 tors. eta vs tors. theta energy: -80.383 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: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -959.389175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.389175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.194058 (E_RNA) where: Base-Base interactions energy: -698.289 where: short stacking energy: -285.509 Base-Backbone interact. energy: 1.224 local terms energy: -263.129011 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -69.960 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1313.553141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.553141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.156195 (E_RNA) where: Base-Base interactions energy: -901.296 where: short stacking energy: -390.688 Base-Backbone interact. energy: -1.050 local terms energy: -411.809963 where: bonds (distance) C4'-P energy: -73.553 bonds (distance) P-C4' energy: -72.781 flat angles C4'-P-C4' energy: -89.291 flat angles P-C4'-P energy: -56.362 tors. eta vs tors. theta energy: -119.822 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1299.368374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.368374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.663111 (E_RNA) where: Base-Base interactions energy: -910.468 where: short stacking energy: -379.881 Base-Backbone interact. energy: -1.794 local terms energy: -390.401897 where: bonds (distance) C4'-P energy: -63.958 bonds (distance) P-C4' energy: -74.655 flat angles C4'-P-C4' energy: -81.430 flat angles P-C4'-P energy: -53.214 tors. eta vs tors. theta energy: -117.144 Dist. restrs. and SS energy: 3.295 (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: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1260.331707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.331707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.003514 (E_RNA) where: Base-Base interactions energy: -883.306 where: short stacking energy: -366.992 Base-Backbone interact. energy: 0.108 local terms energy: -378.804868 where: bonds (distance) C4'-P energy: -66.034 bonds (distance) P-C4' energy: -70.046 flat angles C4'-P-C4' energy: -82.237 flat angles P-C4'-P energy: -49.069 tors. eta vs tors. theta energy: -111.419 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: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1215.851306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.851306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.674037 (E_RNA) where: Base-Base interactions energy: -841.901 where: short stacking energy: -349.651 Base-Backbone interact. energy: -1.250 local terms energy: -373.522595 where: bonds (distance) C4'-P energy: -66.195 bonds (distance) P-C4' energy: -73.894 flat angles C4'-P-C4' energy: -68.315 flat angles P-C4'-P energy: -52.893 tors. eta vs tors. theta energy: -112.225 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: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1186.698876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.698876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.714686 (E_RNA) where: Base-Base interactions energy: -846.635 where: short stacking energy: -353.659 Base-Backbone interact. energy: -1.655 local terms energy: -339.424925 where: bonds (distance) C4'-P energy: -65.604 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -100.716 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1177.779464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.779464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.659251 (E_RNA) where: Base-Base interactions energy: -813.756 where: short stacking energy: -335.529 Base-Backbone interact. energy: 0.030 local terms energy: -366.933091 where: bonds (distance) C4'-P energy: -67.544 bonds (distance) P-C4' energy: -68.735 flat angles C4'-P-C4' energy: -64.107 flat angles P-C4'-P energy: -51.761 tors. eta vs tors. theta energy: -114.785 Dist. restrs. and SS energy: 2.880 (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: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1100.353937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.353937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.856155 (E_RNA) where: Base-Base interactions energy: -774.787 where: short stacking energy: -314.676 Base-Backbone interact. energy: -1.360 local terms energy: -325.709229 where: bonds (distance) C4'-P energy: -62.904 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -75.722 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -84.765 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: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1016.897761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.897761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.418761 (E_RNA) where: Base-Base interactions energy: -690.197 where: short stacking energy: -298.124 Base-Backbone interact. energy: -0.556 local terms energy: -327.665908 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -56.692 flat angles C4'-P-C4' energy: -70.023 flat angles P-C4'-P energy: -60.998 tors. eta vs tors. theta energy: -87.554 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: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1004.586233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.586233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.468764 (E_RNA) where: Base-Base interactions energy: -717.863 where: short stacking energy: -287.782 Base-Backbone interact. energy: 1.538 local terms energy: -289.143250 where: bonds (distance) C4'-P energy: -61.573 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -51.770 tors. eta vs tors. theta energy: -77.203 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: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -957.940451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.940451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.260078 (E_RNA) where: Base-Base interactions energy: -661.018 where: short stacking energy: -264.991 Base-Backbone interact. energy: -1.400 local terms energy: -296.842380 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -66.871 flat angles C4'-P-C4' energy: -62.467 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -80.223 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: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1323.939655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.939655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.721459 (E_RNA) where: Base-Base interactions energy: -912.149 where: short stacking energy: -401.831 Base-Backbone interact. energy: -0.870 local terms energy: -411.702035 where: bonds (distance) C4'-P energy: -68.608 bonds (distance) P-C4' energy: -80.090 flat angles C4'-P-C4' energy: -86.808 flat angles P-C4'-P energy: -53.109 tors. eta vs tors. theta energy: -123.087 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: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1310.042021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.042021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.898959 (E_RNA) where: Base-Base interactions energy: -937.456 where: short stacking energy: -376.025 Base-Backbone interact. energy: -1.274 local terms energy: -372.168102 where: bonds (distance) C4'-P energy: -72.458 bonds (distance) P-C4' energy: -63.776 flat angles C4'-P-C4' energy: -72.435 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -115.663 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: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1276.567147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.567147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.403669 (E_RNA) where: Base-Base interactions energy: -880.196 where: short stacking energy: -365.008 Base-Backbone interact. energy: -1.929 local terms energy: -397.278328 where: bonds (distance) C4'-P energy: -68.475 bonds (distance) P-C4' energy: -77.722 flat angles C4'-P-C4' energy: -78.889 flat angles P-C4'-P energy: -58.769 tors. eta vs tors. theta energy: -113.424 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: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1205.825351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.825351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.638822 (E_RNA) where: Base-Base interactions energy: -855.218 where: short stacking energy: -362.835 Base-Backbone interact. energy: -1.684 local terms energy: -349.736682 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -74.938 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -50.173 tors. eta vs tors. theta energy: -106.489 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: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1225.618838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.618838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.486089 (E_RNA) where: Base-Base interactions energy: -854.113 where: short stacking energy: -360.769 Base-Backbone interact. energy: -1.550 local terms energy: -370.822604 where: bonds (distance) C4'-P energy: -65.233 bonds (distance) P-C4' energy: -67.816 flat angles C4'-P-C4' energy: -75.155 flat angles P-C4'-P energy: -48.643 tors. eta vs tors. theta energy: -113.976 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1183.022472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.022472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.764933 (E_RNA) where: Base-Base interactions energy: -840.081 where: short stacking energy: -349.839 Base-Backbone interact. energy: 0.028 local terms energy: -344.712057 where: bonds (distance) C4'-P energy: -59.803 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -70.719 flat angles P-C4'-P energy: -48.126 tors. eta vs tors. theta energy: -111.622 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: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1054.993263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.993263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.269017 (E_RNA) where: Base-Base interactions energy: -702.270 where: short stacking energy: -314.875 Base-Backbone interact. energy: -1.388 local terms energy: -352.611599 where: bonds (distance) C4'-P energy: -69.678 bonds (distance) P-C4' energy: -71.602 flat angles C4'-P-C4' energy: -71.396 flat angles P-C4'-P energy: -45.994 tors. eta vs tors. theta energy: -93.942 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1064.310449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.310449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.229639 (E_RNA) where: Base-Base interactions energy: -735.155 where: short stacking energy: -292.106 Base-Backbone interact. energy: 1.377 local terms energy: -332.451785 where: bonds (distance) C4'-P energy: -70.796 bonds (distance) P-C4' energy: -67.192 flat angles C4'-P-C4' energy: -73.561 flat angles P-C4'-P energy: -36.610 tors. eta vs tors. theta energy: -84.292 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: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1014.917640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.917640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.608595 (E_RNA) where: Base-Base interactions energy: -699.245 where: short stacking energy: -304.478 Base-Backbone interact. energy: 1.015 local terms energy: -320.377840 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -74.206 flat angles C4'-P-C4' energy: -70.581 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -86.927 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -955.536302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.536302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.320397 (E_RNA) where: Base-Base interactions energy: -646.250 where: short stacking energy: -281.468 Base-Backbone interact. energy: -0.194 local terms energy: -309.876551 where: bonds (distance) C4'-P energy: -58.941 bonds (distance) P-C4' energy: -63.538 flat angles C4'-P-C4' energy: -66.113 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -78.449 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1335.541087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.541087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.311970 (E_RNA) where: Base-Base interactions energy: -937.329 where: short stacking energy: -376.234 Base-Backbone interact. energy: -2.044 local terms energy: -396.938527 where: bonds (distance) C4'-P energy: -75.252 bonds (distance) P-C4' energy: -61.866 flat angles C4'-P-C4' energy: -84.812 flat angles P-C4'-P energy: -61.933 tors. eta vs tors. theta energy: -113.076 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1285.916111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.916111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.522419 (E_RNA) where: Base-Base interactions energy: -894.591 where: short stacking energy: -396.509 Base-Backbone interact. energy: 0.192 local terms energy: -392.122668 where: bonds (distance) C4'-P energy: -68.310 bonds (distance) P-C4' energy: -63.368 flat angles C4'-P-C4' energy: -72.943 flat angles P-C4'-P energy: -62.999 tors. eta vs tors. theta energy: -124.503 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1292.268994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.268994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.980730 (E_RNA) where: Base-Base interactions energy: -898.742 where: short stacking energy: -378.495 Base-Backbone interact. energy: -1.229 local terms energy: -396.009351 where: bonds (distance) C4'-P energy: -69.054 bonds (distance) P-C4' energy: -81.830 flat angles C4'-P-C4' energy: -80.176 flat angles P-C4'-P energy: -45.816 tors. eta vs tors. theta energy: -119.134 Dist. restrs. and SS energy: 3.712 (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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1240.362352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.362352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.104864 (E_RNA) where: Base-Base interactions energy: -867.318 where: short stacking energy: -358.337 Base-Backbone interact. energy: -0.677 local terms energy: -373.109728 where: bonds (distance) C4'-P energy: -68.389 bonds (distance) P-C4' energy: -69.732 flat angles C4'-P-C4' energy: -73.260 flat angles P-C4'-P energy: -53.020 tors. eta vs tors. theta energy: -108.709 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1201.966408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.966408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.611492 (E_RNA) where: Base-Base interactions energy: -832.462 where: short stacking energy: -358.907 Base-Backbone interact. energy: -0.487 local terms energy: -370.662133 where: bonds (distance) C4'-P energy: -61.682 bonds (distance) P-C4' energy: -69.416 flat angles C4'-P-C4' energy: -75.752 flat angles P-C4'-P energy: -48.735 tors. eta vs tors. theta energy: -115.078 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: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1206.983751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.983751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.630553 (E_RNA) where: Base-Base interactions energy: -837.042 where: short stacking energy: -360.243 Base-Backbone interact. energy: -0.806 local terms energy: -369.783339 where: bonds (distance) C4'-P energy: -65.442 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -79.315 flat angles P-C4'-P energy: -56.845 tors. eta vs tors. theta energy: -108.283 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: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1050.972464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.972464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.184061 (E_RNA) where: Base-Base interactions energy: -738.248 where: short stacking energy: -306.566 Base-Backbone interact. energy: -1.806 local terms energy: -313.130349 where: bonds (distance) C4'-P energy: -57.404 bonds (distance) P-C4' energy: -61.292 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -90.020 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: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1038.058823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.058823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.757536 (E_RNA) where: Base-Base interactions energy: -744.393 where: short stacking energy: -305.160 Base-Backbone interact. energy: -1.441 local terms energy: -292.923404 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -48.547 flat angles C4'-P-C4' energy: -63.359 flat angles P-C4'-P energy: -48.335 tors. eta vs tors. theta energy: -88.020 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: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1003.287723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.287723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.715466 (E_RNA) where: Base-Base interactions energy: -710.356 where: short stacking energy: -288.509 Base-Backbone interact. energy: -2.159 local terms energy: -292.200445 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -66.188 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -78.965 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -939.093478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.093478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.398977 (E_RNA) where: Base-Base interactions energy: -640.735 where: short stacking energy: -279.295 Base-Backbone interact. energy: -1.380 local terms energy: -298.284479 where: bonds (distance) C4'-P energy: -65.453 bonds (distance) P-C4' energy: -68.102 flat angles C4'-P-C4' energy: -68.486 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -73.733 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: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1345.479083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.479083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.715134 (E_RNA) where: Base-Base interactions energy: -963.260 where: short stacking energy: -375.530 Base-Backbone interact. energy: -1.506 local terms energy: -381.949885 where: bonds (distance) C4'-P energy: -69.382 bonds (distance) P-C4' energy: -70.846 flat angles C4'-P-C4' energy: -83.004 flat angles P-C4'-P energy: -50.061 tors. eta vs tors. theta energy: -108.656 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1298.104119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.104119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.901594 (E_RNA) where: Base-Base interactions energy: -902.904 where: short stacking energy: -404.528 Base-Backbone interact. energy: -0.724 local terms energy: -395.273298 where: bonds (distance) C4'-P energy: -64.024 bonds (distance) P-C4' energy: -70.310 flat angles C4'-P-C4' energy: -85.509 flat angles P-C4'-P energy: -52.469 tors. eta vs tors. theta energy: -122.961 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1288.069765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.069765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.329210 (E_RNA) where: Base-Base interactions energy: -905.147 where: short stacking energy: -385.389 Base-Backbone interact. energy: 0.712 local terms energy: -384.893970 where: bonds (distance) C4'-P energy: -69.216 bonds (distance) P-C4' energy: -69.589 flat angles C4'-P-C4' energy: -79.455 flat angles P-C4'-P energy: -55.178 tors. eta vs tors. theta energy: -111.456 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1226.333965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.333965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.071145 (E_RNA) where: Base-Base interactions energy: -842.959 where: short stacking energy: -363.838 Base-Backbone interact. energy: -0.192 local terms energy: -383.920442 where: bonds (distance) C4'-P energy: -61.868 bonds (distance) P-C4' energy: -66.550 flat angles C4'-P-C4' energy: -75.861 flat angles P-C4'-P energy: -60.479 tors. eta vs tors. theta energy: -119.162 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: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1198.048822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.048822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.038626 (E_RNA) where: Base-Base interactions energy: -849.582 where: short stacking energy: -362.147 Base-Backbone interact. energy: 2.075 local terms energy: -354.530825 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -65.465 flat angles C4'-P-C4' energy: -73.289 flat angles P-C4'-P energy: -50.455 tors. eta vs tors. theta energy: -109.688 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1158.842826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.842826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.644340 (E_RNA) where: Base-Base interactions energy: -813.681 where: short stacking energy: -336.691 Base-Backbone interact. energy: -1.428 local terms energy: -344.534849 where: bonds (distance) C4'-P energy: -66.210 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -76.504 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -106.562 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1029.161465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.161465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.115115 (E_RNA) where: Base-Base interactions energy: -715.219 where: short stacking energy: -311.866 Base-Backbone interact. energy: -0.297 local terms energy: -314.598997 where: bonds (distance) C4'-P energy: -57.359 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -66.549 flat angles P-C4'-P energy: -56.848 tors. eta vs tors. theta energy: -82.749 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1058.155952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.155952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.842393 (E_RNA) where: Base-Base interactions energy: -722.135 where: short stacking energy: -310.791 Base-Backbone interact. energy: -1.236 local terms energy: -336.471075 where: bonds (distance) C4'-P energy: -60.313 bonds (distance) P-C4' energy: -57.637 flat angles C4'-P-C4' energy: -69.269 flat angles P-C4'-P energy: -51.359 tors. eta vs tors. theta energy: -97.894 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: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1007.039637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.039637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.617377 (E_RNA) where: Base-Base interactions energy: -686.089 where: short stacking energy: -297.431 Base-Backbone interact. energy: -4.090 local terms energy: -320.439175 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -64.358 flat angles C4'-P-C4' energy: -74.988 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -91.513 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: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -927.276094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.276094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.598147 (E_RNA) where: Base-Base interactions energy: -631.393 where: short stacking energy: -249.979 Base-Backbone interact. energy: -0.594 local terms energy: -296.611198 where: bonds (distance) C4'-P energy: -60.245 bonds (distance) P-C4' energy: -63.266 flat angles C4'-P-C4' energy: -72.495 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -62.536 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1355.422563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.422563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.299327 (E_RNA) where: Base-Base interactions energy: -938.873 where: short stacking energy: -375.030 Base-Backbone interact. energy: -0.665 local terms energy: -416.760799 where: bonds (distance) C4'-P energy: -74.398 bonds (distance) P-C4' energy: -83.089 flat angles C4'-P-C4' energy: -87.257 flat angles P-C4'-P energy: -57.533 tors. eta vs tors. theta energy: -114.483 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1299.565888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.565888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.768274 (E_RNA) where: Base-Base interactions energy: -893.296 where: short stacking energy: -403.263 Base-Backbone interact. energy: -0.784 local terms energy: -406.688477 where: bonds (distance) C4'-P energy: -69.434 bonds (distance) P-C4' energy: -66.011 flat angles C4'-P-C4' energy: -89.564 flat angles P-C4'-P energy: -54.040 tors. eta vs tors. theta energy: -127.639 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: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1279.757614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.757614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.940677 (E_RNA) where: Base-Base interactions energy: -899.000 where: short stacking energy: -374.177 Base-Backbone interact. energy: -1.712 local terms energy: -380.228949 where: bonds (distance) C4'-P energy: -66.175 bonds (distance) P-C4' energy: -64.885 flat angles C4'-P-C4' energy: -82.167 flat angles P-C4'-P energy: -53.300 tors. eta vs tors. theta energy: -113.701 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1216.556955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.556955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.470284 (E_RNA) where: Base-Base interactions energy: -864.753 where: short stacking energy: -365.033 Base-Backbone interact. energy: 1.168 local terms energy: -353.885236 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -79.807 flat angles P-C4'-P energy: -52.680 tors. eta vs tors. theta energy: -109.886 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1189.883941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.883941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.163066 (E_RNA) where: Base-Base interactions energy: -836.036 where: short stacking energy: -350.489 Base-Backbone interact. energy: -1.201 local terms energy: -354.925567 where: bonds (distance) C4'-P energy: -63.379 bonds (distance) P-C4' energy: -59.291 flat angles C4'-P-C4' energy: -75.803 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -111.909 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: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1164.975251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.975251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.289234 (E_RNA) where: Base-Base interactions energy: -816.158 where: short stacking energy: -344.742 Base-Backbone interact. energy: -1.173 local terms energy: -348.958075 where: bonds (distance) C4'-P energy: -64.533 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -77.662 flat angles P-C4'-P energy: -47.818 tors. eta vs tors. theta energy: -105.228 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: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1045.654862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.654862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.517135 (E_RNA) where: Base-Base interactions energy: -730.458 where: short stacking energy: -291.646 Base-Backbone interact. energy: -0.627 local terms energy: -315.432654 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -62.673 flat angles C4'-P-C4' energy: -76.786 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -77.684 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: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1010.486027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.486027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.558887 (E_RNA) where: Base-Base interactions energy: -693.767 where: short stacking energy: -300.777 Base-Backbone interact. energy: 1.102 local terms energy: -318.893771 where: bonds (distance) C4'-P energy: -62.054 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -75.800 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -81.646 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: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1039.792638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.792638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.036430 (E_RNA) where: Base-Base interactions energy: -741.123 where: short stacking energy: -315.541 Base-Backbone interact. energy: -2.547 local terms energy: -300.366358 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -54.101 flat angles C4'-P-C4' energy: -73.610 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -93.364 Dist. restrs. and SS energy: 4.244 (S_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: 140 Temperature: 1.350000 Total energy: -995.935881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.935881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.323502 (E_RNA) where: Base-Base interactions energy: -691.341 where: short stacking energy: -278.026 Base-Backbone interact. energy: -0.138 local terms energy: -305.844786 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -63.310 flat angles P-C4'-P energy: -50.589 tors. eta vs tors. theta energy: -83.427 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: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1337.016146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.016146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.884540 (E_RNA) where: Base-Base interactions energy: -966.491 where: short stacking energy: -379.616 Base-Backbone interact. energy: -2.742 local terms energy: -368.651438 where: bonds (distance) C4'-P energy: -59.906 bonds (distance) P-C4' energy: -60.587 flat angles C4'-P-C4' energy: -80.142 flat angles P-C4'-P energy: -52.185 tors. eta vs tors. theta energy: -115.831 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: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1312.242413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.242413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.191823 (E_RNA) where: Base-Base interactions energy: -918.758 where: short stacking energy: -383.687 Base-Backbone interact. energy: -1.727 local terms energy: -392.706541 where: bonds (distance) C4'-P energy: -63.535 bonds (distance) P-C4' energy: -71.415 flat angles C4'-P-C4' energy: -78.213 flat angles P-C4'-P energy: -61.164 tors. eta vs tors. theta energy: -118.380 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: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1266.272198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.272198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.844026 (E_RNA) where: Base-Base interactions energy: -856.404 where: short stacking energy: -377.602 Base-Backbone interact. energy: -1.041 local terms energy: -410.399270 where: bonds (distance) C4'-P energy: -79.050 bonds (distance) P-C4' energy: -70.589 flat angles C4'-P-C4' energy: -81.778 flat angles P-C4'-P energy: -56.754 tors. eta vs tors. theta energy: -122.228 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: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1244.889191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.889191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.823201 (E_RNA) where: Base-Base interactions energy: -887.694 where: short stacking energy: -356.594 Base-Backbone interact. energy: -1.777 local terms energy: -357.353065 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -72.230 flat angles C4'-P-C4' energy: -78.976 flat angles P-C4'-P energy: -48.528 tors. eta vs tors. theta energy: -110.276 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1190.865735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.865735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.647654 (E_RNA) where: Base-Base interactions energy: -818.124 where: short stacking energy: -364.668 Base-Backbone interact. energy: -0.496 local terms energy: -373.027664 where: bonds (distance) C4'-P energy: -59.103 bonds (distance) P-C4' energy: -72.155 flat angles C4'-P-C4' energy: -79.352 flat angles P-C4'-P energy: -53.328 tors. eta vs tors. theta energy: -109.089 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1150.900859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.900859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.808429 (E_RNA) where: Base-Base interactions energy: -775.625 where: short stacking energy: -335.873 Base-Backbone interact. energy: 0.233 local terms energy: -376.415629 where: bonds (distance) C4'-P energy: -65.961 bonds (distance) P-C4' energy: -80.949 flat angles C4'-P-C4' energy: -82.652 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -101.821 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: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1065.268595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.268595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.589175 (E_RNA) where: Base-Base interactions energy: -759.519 where: short stacking energy: -329.587 Base-Backbone interact. energy: 0.885 local terms energy: -307.955184 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -59.443 flat angles C4'-P-C4' energy: -70.821 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -88.214 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: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1065.881241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.881241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.953826 (E_RNA) where: Base-Base interactions energy: -741.185 where: short stacking energy: -294.759 Base-Backbone interact. energy: 0.686 local terms energy: -327.454778 where: bonds (distance) C4'-P energy: -53.991 bonds (distance) P-C4' energy: -67.207 flat angles C4'-P-C4' energy: -72.877 flat angles P-C4'-P energy: -47.439 tors. eta vs tors. theta energy: -85.940 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1001.865490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.865490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.159124 (E_RNA) where: Base-Base interactions energy: -698.482 where: short stacking energy: -301.908 Base-Backbone interact. energy: -0.895 local terms energy: -303.781179 where: bonds (distance) C4'-P energy: -61.251 bonds (distance) P-C4' energy: -57.802 flat angles C4'-P-C4' energy: -67.912 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -84.105 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -990.132278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.132278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.120354 (E_RNA) where: Base-Base interactions energy: -702.607 where: short stacking energy: -295.675 Base-Backbone interact. energy: -0.814 local terms energy: -288.699936 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -72.168 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -83.896 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: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1341.750093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.750093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.745037 (E_RNA) where: Base-Base interactions energy: -963.598 where: short stacking energy: -378.103 Base-Backbone interact. energy: -1.757 local terms energy: -377.390274 where: bonds (distance) C4'-P energy: -68.046 bonds (distance) P-C4' energy: -73.608 flat angles C4'-P-C4' energy: -80.394 flat angles P-C4'-P energy: -47.196 tors. eta vs tors. theta energy: -108.147 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1299.832266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.832266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.379735 (E_RNA) where: Base-Base interactions energy: -898.206 where: short stacking energy: -402.659 Base-Backbone interact. energy: -0.100 local terms energy: -402.073940 where: bonds (distance) C4'-P energy: -72.117 bonds (distance) P-C4' energy: -68.715 flat angles C4'-P-C4' energy: -82.241 flat angles P-C4'-P energy: -57.681 tors. eta vs tors. theta energy: -121.320 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1259.598598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.598598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.975809 (E_RNA) where: Base-Base interactions energy: -911.281 where: short stacking energy: -372.700 Base-Backbone interact. energy: -1.123 local terms energy: -348.572299 where: bonds (distance) C4'-P energy: -60.518 bonds (distance) P-C4' energy: -66.938 flat angles C4'-P-C4' energy: -76.570 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -103.512 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: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1218.796367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.796367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.092068 (E_RNA) where: Base-Base interactions energy: -840.105 where: short stacking energy: -363.222 Base-Backbone interact. energy: -1.806 local terms energy: -380.181549 where: bonds (distance) C4'-P energy: -63.573 bonds (distance) P-C4' energy: -73.002 flat angles C4'-P-C4' energy: -80.624 flat angles P-C4'-P energy: -49.601 tors. eta vs tors. theta energy: -113.381 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: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1191.428310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.428310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.626910 (E_RNA) where: Base-Base interactions energy: -837.888 where: short stacking energy: -345.734 Base-Backbone interact. energy: -0.720 local terms energy: -354.019000 where: bonds (distance) C4'-P energy: -57.222 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -80.109 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -115.424 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1178.492633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.492633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.836547 (E_RNA) where: Base-Base interactions energy: -831.164 where: short stacking energy: -336.483 Base-Backbone interact. energy: -1.812 local terms energy: -347.860946 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -69.860 flat angles C4'-P-C4' energy: -72.519 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -109.521 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: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1079.046769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.046769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.781163 (E_RNA) where: Base-Base interactions energy: -747.189 where: short stacking energy: -289.680 Base-Backbone interact. energy: -0.339 local terms energy: -333.253486 where: bonds (distance) C4'-P energy: -57.400 bonds (distance) P-C4' energy: -69.888 flat angles C4'-P-C4' energy: -72.515 flat angles P-C4'-P energy: -49.705 tors. eta vs tors. theta energy: -83.745 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -995.218181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.218181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.464057 (E_RNA) where: Base-Base interactions energy: -682.799 where: short stacking energy: -284.931 Base-Backbone interact. energy: -0.500 local terms energy: -313.164644 where: bonds (distance) C4'-P energy: -55.343 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -77.304 flat angles P-C4'-P energy: -47.773 tors. eta vs tors. theta energy: -83.277 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -975.619690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.619690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.158207 (E_RNA) where: Base-Base interactions energy: -674.461 where: short stacking energy: -280.141 Base-Backbone interact. energy: -0.826 local terms energy: -304.871265 where: bonds (distance) C4'-P energy: -57.415 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -79.288 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -79.288 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -953.523555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.523555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.415291 (E_RNA) where: Base-Base interactions energy: -670.153 where: short stacking energy: -265.968 Base-Backbone interact. energy: -2.009 local terms energy: -282.253491 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -70.888 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -85.211 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: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1339.780696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.780696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.674747 (E_RNA) where: Base-Base interactions energy: -939.238 where: short stacking energy: -372.213 Base-Backbone interact. energy: -1.737 local terms energy: -399.699250 where: bonds (distance) C4'-P energy: -75.500 bonds (distance) P-C4' energy: -73.900 flat angles C4'-P-C4' energy: -77.412 flat angles P-C4'-P energy: -55.998 tors. eta vs tors. theta energy: -116.890 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1307.291616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.291616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.998965 (E_RNA) where: Base-Base interactions energy: -906.140 where: short stacking energy: -388.352 Base-Backbone interact. energy: -0.341 local terms energy: -401.517716 where: bonds (distance) C4'-P energy: -65.560 bonds (distance) P-C4' energy: -67.677 flat angles C4'-P-C4' energy: -86.220 flat angles P-C4'-P energy: -61.542 tors. eta vs tors. theta energy: -120.518 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1260.761031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.761031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.618997 (E_RNA) where: Base-Base interactions energy: -878.157 where: short stacking energy: -360.856 Base-Backbone interact. energy: 0.143 local terms energy: -383.605296 where: bonds (distance) C4'-P energy: -66.627 bonds (distance) P-C4' energy: -72.970 flat angles C4'-P-C4' energy: -81.729 flat angles P-C4'-P energy: -58.939 tors. eta vs tors. theta energy: -103.340 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1225.291804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.291804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.669789 (E_RNA) where: Base-Base interactions energy: -863.255 where: short stacking energy: -349.121 Base-Backbone interact. energy: -0.521 local terms energy: -362.893460 where: bonds (distance) C4'-P energy: -60.182 bonds (distance) P-C4' energy: -66.993 flat angles C4'-P-C4' energy: -76.996 flat angles P-C4'-P energy: -52.454 tors. eta vs tors. theta energy: -106.268 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1203.212313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.212313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.882413 (E_RNA) where: Base-Base interactions energy: -855.264 where: short stacking energy: -376.020 Base-Backbone interact. energy: -1.276 local terms energy: -348.342520 where: bonds (distance) C4'-P energy: -59.592 bonds (distance) P-C4' energy: -60.677 flat angles C4'-P-C4' energy: -73.156 flat angles P-C4'-P energy: -46.850 tors. eta vs tors. theta energy: -108.067 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: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1182.046733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.046733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.020823 (E_RNA) where: Base-Base interactions energy: -822.734 where: short stacking energy: -333.702 Base-Backbone interact. energy: 2.106 local terms energy: -362.392138 where: bonds (distance) C4'-P energy: -64.078 bonds (distance) P-C4' energy: -73.896 flat angles C4'-P-C4' energy: -72.621 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -104.394 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: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1112.765041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.765041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.393050 (E_RNA) where: Base-Base interactions energy: -794.949 where: short stacking energy: -312.233 Base-Backbone interact. energy: -0.111 local terms energy: -318.332642 where: bonds (distance) C4'-P energy: -61.638 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -69.379 flat angles P-C4'-P energy: -45.633 tors. eta vs tors. theta energy: -89.776 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: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1038.961994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.961994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.670444 (E_RNA) where: Base-Base interactions energy: -725.459 where: short stacking energy: -300.784 Base-Backbone interact. energy: -0.055 local terms energy: -314.156535 where: bonds (distance) C4'-P energy: -55.739 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -62.753 flat angles P-C4'-P energy: -47.348 tors. eta vs tors. theta energy: -91.960 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: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -965.633502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.633502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.292419 (E_RNA) where: Base-Base interactions energy: -671.819 where: short stacking energy: -269.738 Base-Backbone interact. energy: 3.740 local terms energy: -299.213647 where: bonds (distance) C4'-P energy: -64.368 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -48.923 tors. eta vs tors. theta energy: -79.286 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: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -955.885896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.885896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.573836 (E_RNA) where: Base-Base interactions energy: -685.477 where: short stacking energy: -276.081 Base-Backbone interact. energy: 1.814 local terms energy: -273.910890 where: bonds (distance) C4'-P energy: -55.329 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -63.576 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -72.655 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1325.753168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.753168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.166908 (E_RNA) where: Base-Base interactions energy: -914.929 where: short stacking energy: -398.912 Base-Backbone interact. energy: -0.721 local terms energy: -411.516442 where: bonds (distance) C4'-P energy: -79.625 bonds (distance) P-C4' energy: -62.536 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -63.308 tors. eta vs tors. theta energy: -117.941 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1313.284173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.284173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.119804 (E_RNA) where: Base-Base interactions energy: -920.229 where: short stacking energy: -366.044 Base-Backbone interact. energy: -0.138 local terms energy: -393.752620 where: bonds (distance) C4'-P energy: -61.941 bonds (distance) P-C4' energy: -70.810 flat angles C4'-P-C4' energy: -82.635 flat angles P-C4'-P energy: -62.834 tors. eta vs tors. theta energy: -115.532 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1260.302434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.302434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.241405 (E_RNA) where: Base-Base interactions energy: -873.849 where: short stacking energy: -354.029 Base-Backbone interact. energy: -1.734 local terms energy: -385.658767 where: bonds (distance) C4'-P energy: -65.550 bonds (distance) P-C4' energy: -70.127 flat angles C4'-P-C4' energy: -85.892 flat angles P-C4'-P energy: -53.145 tors. eta vs tors. theta energy: -110.946 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1232.463968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.463968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.727986 (E_RNA) where: Base-Base interactions energy: -858.532 where: short stacking energy: -353.436 Base-Backbone interact. energy: -0.557 local terms energy: -374.639471 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -77.194 flat angles C4'-P-C4' energy: -83.870 flat angles P-C4'-P energy: -48.958 tors. eta vs tors. theta energy: -106.482 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: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1243.565378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.565378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.557386 (E_RNA) where: Base-Base interactions energy: -873.694 where: short stacking energy: -368.722 Base-Backbone interact. energy: -1.303 local terms energy: -369.560141 where: bonds (distance) C4'-P energy: -70.008 bonds (distance) P-C4' energy: -69.542 flat angles C4'-P-C4' energy: -75.899 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -110.738 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: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1203.033238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.033238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.218533 (E_RNA) where: Base-Base interactions energy: -843.454 where: short stacking energy: -360.352 Base-Backbone interact. energy: 2.010 local terms energy: -362.773843 where: bonds (distance) C4'-P energy: -66.642 bonds (distance) P-C4' energy: -61.725 flat angles C4'-P-C4' energy: -74.076 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -107.743 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1090.691918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.691918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.722408 (E_RNA) where: Base-Base interactions energy: -768.226 where: short stacking energy: -291.726 Base-Backbone interact. energy: -1.690 local terms energy: -321.806825 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -64.274 flat angles C4'-P-C4' energy: -86.661 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -82.879 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: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1026.367208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.367208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.055985 (E_RNA) where: Base-Base interactions energy: -698.796 where: short stacking energy: -297.961 Base-Backbone interact. energy: -1.364 local terms energy: -326.896076 where: bonds (distance) C4'-P energy: -71.259 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -68.145 flat angles P-C4'-P energy: -52.712 tors. eta vs tors. theta energy: -79.624 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -981.668382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.668382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.237434 (E_RNA) where: Base-Base interactions energy: -673.488 where: short stacking energy: -278.885 Base-Backbone interact. energy: 2.696 local terms energy: -312.444559 where: bonds (distance) C4'-P energy: -61.542 bonds (distance) P-C4' energy: -58.880 flat angles C4'-P-C4' energy: -68.992 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -81.266 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: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -959.977567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.977567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.067319 (E_RNA) where: Base-Base interactions energy: -655.144 where: short stacking energy: -277.400 Base-Backbone interact. energy: -0.764 local terms energy: -306.159990 where: bonds (distance) C4'-P energy: -56.959 bonds (distance) P-C4' energy: -60.348 flat angles C4'-P-C4' energy: -73.582 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -78.316 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: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1316.678192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.678192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.125768 (E_RNA) where: Base-Base interactions energy: -915.056 where: short stacking energy: -390.900 Base-Backbone interact. energy: 0.139 local terms energy: -404.208660 where: bonds (distance) C4'-P energy: -79.011 bonds (distance) P-C4' energy: -68.186 flat angles C4'-P-C4' energy: -83.115 flat angles P-C4'-P energy: -51.101 tors. eta vs tors. theta energy: -122.797 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: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1312.760557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.760557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.107405 (E_RNA) where: Base-Base interactions energy: -929.427 where: short stacking energy: -375.104 Base-Backbone interact. energy: -0.567 local terms energy: -384.113443 where: bonds (distance) C4'-P energy: -73.401 bonds (distance) P-C4' energy: -68.067 flat angles C4'-P-C4' energy: -83.859 flat angles P-C4'-P energy: -46.696 tors. eta vs tors. theta energy: -112.090 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1262.640190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.640190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.269326 (E_RNA) where: Base-Base interactions energy: -881.563 where: short stacking energy: -367.708 Base-Backbone interact. energy: 0.263 local terms energy: -381.969295 where: bonds (distance) C4'-P energy: -64.003 bonds (distance) P-C4' energy: -74.882 flat angles C4'-P-C4' energy: -77.292 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -112.880 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: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1254.567315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.567315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.279126 (E_RNA) where: Base-Base interactions energy: -874.074 where: short stacking energy: -353.951 Base-Backbone interact. energy: -0.712 local terms energy: -380.493488 where: bonds (distance) C4'-P energy: -62.341 bonds (distance) P-C4' energy: -75.494 flat angles C4'-P-C4' energy: -76.294 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -112.671 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1194.053958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.053958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.631091 (E_RNA) where: Base-Base interactions energy: -828.911 where: short stacking energy: -361.895 Base-Backbone interact. energy: -0.729 local terms energy: -364.991730 where: bonds (distance) C4'-P energy: -70.328 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -80.713 flat angles P-C4'-P energy: -47.638 tors. eta vs tors. theta energy: -108.981 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1187.728126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.728126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.161188 (E_RNA) where: Base-Base interactions energy: -830.690 where: short stacking energy: -365.010 Base-Backbone interact. energy: -0.871 local terms energy: -357.599437 where: bonds (distance) C4'-P energy: -68.523 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -72.559 flat angles P-C4'-P energy: -48.822 tors. eta vs tors. theta energy: -115.750 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: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1044.704639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.704639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.964016 (E_RNA) where: Base-Base interactions energy: -708.112 where: short stacking energy: -302.207 Base-Backbone interact. energy: -0.251 local terms energy: -338.601600 where: bonds (distance) C4'-P energy: -58.663 bonds (distance) P-C4' energy: -65.071 flat angles C4'-P-C4' energy: -78.411 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -92.069 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: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1016.158354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.158354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.339205 (E_RNA) where: Base-Base interactions energy: -690.898 where: short stacking energy: -299.963 Base-Backbone interact. energy: -1.957 local terms energy: -324.484483 where: bonds (distance) C4'-P energy: -61.189 bonds (distance) P-C4' energy: -65.449 flat angles C4'-P-C4' energy: -73.971 flat angles P-C4'-P energy: -46.547 tors. eta vs tors. theta energy: -77.329 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: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1016.743944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.743944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.434069 (E_RNA) where: Base-Base interactions energy: -710.730 where: short stacking energy: -306.217 Base-Backbone interact. energy: -0.872 local terms energy: -306.831770 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -46.858 tors. eta vs tors. theta energy: -82.374 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: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -952.175769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.175769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.342697 (E_RNA) where: Base-Base interactions energy: -670.220 where: short stacking energy: -278.467 Base-Backbone interact. energy: -0.404 local terms energy: -282.719137 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -65.958 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -44.128 tors. eta vs tors. theta energy: -83.131 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: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1335.462433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.462433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.842698 (E_RNA) where: Base-Base interactions energy: -927.409 where: short stacking energy: -394.785 Base-Backbone interact. energy: -1.357 local terms energy: -407.076827 where: bonds (distance) C4'-P energy: -70.638 bonds (distance) P-C4' energy: -70.906 flat angles C4'-P-C4' energy: -81.635 flat angles P-C4'-P energy: -61.114 tors. eta vs tors. theta energy: -122.783 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1309.364891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.364891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.670189 (E_RNA) where: Base-Base interactions energy: -925.100 where: short stacking energy: -375.104 Base-Backbone interact. energy: -1.120 local terms energy: -383.449802 where: bonds (distance) C4'-P energy: -65.294 bonds (distance) P-C4' energy: -70.984 flat angles C4'-P-C4' energy: -77.841 flat angles P-C4'-P energy: -59.476 tors. eta vs tors. theta energy: -109.855 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: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1294.596226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.596226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.664046 (E_RNA) where: Base-Base interactions energy: -907.865 where: short stacking energy: -382.446 Base-Backbone interact. energy: -2.458 local terms energy: -385.340951 where: bonds (distance) C4'-P energy: -65.458 bonds (distance) P-C4' energy: -70.404 flat angles C4'-P-C4' energy: -73.560 flat angles P-C4'-P energy: -57.296 tors. eta vs tors. theta energy: -118.622 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1257.848130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.848130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.543632 (E_RNA) where: Base-Base interactions energy: -881.813 where: short stacking energy: -362.654 Base-Backbone interact. energy: -0.763 local terms energy: -375.967707 where: bonds (distance) C4'-P energy: -68.246 bonds (distance) P-C4' energy: -73.888 flat angles C4'-P-C4' energy: -76.404 flat angles P-C4'-P energy: -47.976 tors. eta vs tors. theta energy: -109.454 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1221.416838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.416838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.263502 (E_RNA) where: Base-Base interactions energy: -825.871 where: short stacking energy: -369.131 Base-Backbone interact. energy: -0.296 local terms energy: -396.096254 where: bonds (distance) C4'-P energy: -67.123 bonds (distance) P-C4' energy: -71.687 flat angles C4'-P-C4' energy: -86.438 flat angles P-C4'-P energy: -52.329 tors. eta vs tors. theta energy: -118.519 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: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1160.573485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.573485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.615548 (E_RNA) where: Base-Base interactions energy: -801.112 where: short stacking energy: -342.077 Base-Backbone interact. energy: -1.119 local terms energy: -359.384470 where: bonds (distance) C4'-P energy: -65.316 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -76.289 flat angles P-C4'-P energy: -54.076 tors. eta vs tors. theta energy: -106.039 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: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1061.890902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.890902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.511997 (E_RNA) where: Base-Base interactions energy: -738.596 where: short stacking energy: -309.156 Base-Backbone interact. energy: -1.911 local terms energy: -324.004734 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -81.005 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -92.075 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: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1028.817920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.817920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.777655 (E_RNA) where: Base-Base interactions energy: -729.126 where: short stacking energy: -290.103 Base-Backbone interact. energy: -1.072 local terms energy: -301.579770 where: bonds (distance) C4'-P energy: -59.844 bonds (distance) P-C4' energy: -57.207 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -89.161 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -993.594653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.594653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.321767 (E_RNA) where: Base-Base interactions energy: -683.092 where: short stacking energy: -283.307 Base-Backbone interact. energy: -0.017 local terms energy: -311.212640 where: bonds (distance) C4'-P energy: -67.273 bonds (distance) P-C4' energy: -64.745 flat angles C4'-P-C4' energy: -62.121 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -80.018 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: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -954.383129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.383129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.500383 (E_RNA) where: Base-Base interactions energy: -660.872 where: short stacking energy: -278.524 Base-Backbone interact. energy: -1.179 local terms energy: -293.450031 where: bonds (distance) C4'-P energy: -63.298 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -65.980 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -80.958 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1320.736639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.736639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.590738 (E_RNA) where: Base-Base interactions energy: -938.731 where: short stacking energy: -388.554 Base-Backbone interact. energy: -0.792 local terms energy: -382.067697 where: bonds (distance) C4'-P energy: -61.768 bonds (distance) P-C4' energy: -69.661 flat angles C4'-P-C4' energy: -72.103 flat angles P-C4'-P energy: -59.566 tors. eta vs tors. theta energy: -118.971 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1301.589710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.589710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.303008 (E_RNA) where: Base-Base interactions energy: -925.492 where: short stacking energy: -385.710 Base-Backbone interact. energy: -1.753 local terms energy: -375.058793 where: bonds (distance) C4'-P energy: -63.522 bonds (distance) P-C4' energy: -67.144 flat angles C4'-P-C4' energy: -78.722 flat angles P-C4'-P energy: -53.776 tors. eta vs tors. theta energy: -111.894 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1317.633442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.633442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.386944 (E_RNA) where: Base-Base interactions energy: -918.247 where: short stacking energy: -383.892 Base-Backbone interact. energy: -1.516 local terms energy: -398.623506 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -64.915 flat angles C4'-P-C4' energy: -85.408 flat angles P-C4'-P energy: -58.643 tors. eta vs tors. theta energy: -119.537 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1245.082625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.082625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.009219 (E_RNA) where: Base-Base interactions energy: -862.427 where: short stacking energy: -377.647 Base-Backbone interact. energy: 0.677 local terms energy: -384.258454 where: bonds (distance) C4'-P energy: -63.612 bonds (distance) P-C4' energy: -69.580 flat angles C4'-P-C4' energy: -80.411 flat angles P-C4'-P energy: -52.342 tors. eta vs tors. theta energy: -118.312 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: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1234.812846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.812846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.554384 (E_RNA) where: Base-Base interactions energy: -871.835 where: short stacking energy: -352.593 Base-Backbone interact. energy: -1.430 local terms energy: -362.289843 where: bonds (distance) C4'-P energy: -63.874 bonds (distance) P-C4' energy: -67.155 flat angles C4'-P-C4' energy: -76.625 flat angles P-C4'-P energy: -42.151 tors. eta vs tors. theta energy: -112.485 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1194.905859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.905859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.358563 (E_RNA) where: Base-Base interactions energy: -833.963 where: short stacking energy: -381.103 Base-Backbone interact. energy: 0.619 local terms energy: -362.014440 where: bonds (distance) C4'-P energy: -63.632 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -70.490 flat angles P-C4'-P energy: -55.782 tors. eta vs tors. theta energy: -116.244 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: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1070.831062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.831062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.415737 (E_RNA) where: Base-Base interactions energy: -754.067 where: short stacking energy: -326.809 Base-Backbone interact. energy: -1.442 local terms energy: -316.906826 where: bonds (distance) C4'-P energy: -67.096 bonds (distance) P-C4' energy: -57.520 flat angles C4'-P-C4' energy: -66.802 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -87.626 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1063.974551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.974551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.790218 (E_RNA) where: Base-Base interactions energy: -735.984 where: short stacking energy: -281.467 Base-Backbone interact. energy: -1.052 local terms energy: -328.753973 where: bonds (distance) C4'-P energy: -60.939 bonds (distance) P-C4' energy: -62.664 flat angles C4'-P-C4' energy: -73.728 flat angles P-C4'-P energy: -44.007 tors. eta vs tors. theta energy: -87.416 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -992.364438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.364438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.288381 (E_RNA) where: Base-Base interactions energy: -685.085 where: short stacking energy: -295.274 Base-Backbone interact. energy: 1.272 local terms energy: -309.475442 where: bonds (distance) C4'-P energy: -60.698 bonds (distance) P-C4' energy: -62.803 flat angles C4'-P-C4' energy: -64.516 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -79.732 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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1000.402497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.402497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.551298 (E_RNA) where: Base-Base interactions energy: -693.970 where: short stacking energy: -308.344 Base-Backbone interact. energy: 2.089 local terms energy: -309.671022 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -68.704 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -97.471 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: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1344.034318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.034318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.728720 (E_RNA) where: Base-Base interactions energy: -922.019 where: short stacking energy: -388.737 Base-Backbone interact. energy: -1.806 local terms energy: -420.903422 where: bonds (distance) C4'-P energy: -80.418 bonds (distance) P-C4' energy: -80.906 flat angles C4'-P-C4' energy: -80.821 flat angles P-C4'-P energy: -56.019 tors. eta vs tors. theta energy: -122.738 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: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1333.111407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.111407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.509705 (E_RNA) where: Base-Base interactions energy: -937.477 where: short stacking energy: -386.758 Base-Backbone interact. energy: -2.097 local terms energy: -393.935193 where: bonds (distance) C4'-P energy: -72.142 bonds (distance) P-C4' energy: -63.669 flat angles C4'-P-C4' energy: -79.850 flat angles P-C4'-P energy: -62.298 tors. eta vs tors. theta energy: -115.976 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: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1301.645305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.645305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.281252 (E_RNA) where: Base-Base interactions energy: -911.434 where: short stacking energy: -365.290 Base-Backbone interact. energy: -1.512 local terms energy: -389.334690 where: bonds (distance) C4'-P energy: -76.524 bonds (distance) P-C4' energy: -66.567 flat angles C4'-P-C4' energy: -81.801 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -116.724 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: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1227.277651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.277651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.559346 (E_RNA) where: Base-Base interactions energy: -866.636 where: short stacking energy: -346.576 Base-Backbone interact. energy: -1.370 local terms energy: -359.553731 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -59.658 flat angles C4'-P-C4' energy: -76.732 flat angles P-C4'-P energy: -55.188 tors. eta vs tors. theta energy: -115.162 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: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1208.905512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.905512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.822980 (E_RNA) where: Base-Base interactions energy: -856.281 where: short stacking energy: -363.695 Base-Backbone interact. energy: -1.286 local terms energy: -352.256338 where: bonds (distance) C4'-P energy: -71.797 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -70.974 flat angles P-C4'-P energy: -56.807 tors. eta vs tors. theta energy: -110.963 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1154.435513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.435513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.496472 (E_RNA) where: Base-Base interactions energy: -802.606 where: short stacking energy: -358.028 Base-Backbone interact. energy: -1.274 local terms energy: -351.616648 where: bonds (distance) C4'-P energy: -59.868 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -70.526 flat angles P-C4'-P energy: -47.928 tors. eta vs tors. theta energy: -115.892 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: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1073.693129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.693129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.510433 (E_RNA) where: Base-Base interactions energy: -733.817 where: short stacking energy: -295.092 Base-Backbone interact. energy: 3.272 local terms energy: -343.965733 where: bonds (distance) C4'-P energy: -61.068 bonds (distance) P-C4' energy: -69.809 flat angles C4'-P-C4' energy: -76.588 flat angles P-C4'-P energy: -46.953 tors. eta vs tors. theta energy: -89.547 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: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1029.500161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.500161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.760895 (E_RNA) where: Base-Base interactions energy: -732.535 where: short stacking energy: -296.424 Base-Backbone interact. energy: -1.157 local terms energy: -297.068703 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -62.124 flat angles C4'-P-C4' energy: -64.120 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -90.848 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: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1002.567535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.567535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.728216 (E_RNA) where: Base-Base interactions energy: -702.136 where: short stacking energy: -296.830 Base-Backbone interact. energy: -0.393 local terms energy: -301.199340 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -63.261 flat angles C4'-P-C4' energy: -70.522 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -78.444 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -931.434258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.434258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.608013 (E_RNA) where: Base-Base interactions energy: -634.251 where: short stacking energy: -251.692 Base-Backbone interact. energy: -0.837 local terms energy: -297.520054 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -72.209 flat angles C4'-P-C4' energy: -64.899 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -66.489 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: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1321.326850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.326850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.956954 (E_RNA) where: Base-Base interactions energy: -905.541 where: short stacking energy: -386.092 Base-Backbone interact. energy: 0.227 local terms energy: -416.643799 where: bonds (distance) C4'-P energy: -74.390 bonds (distance) P-C4' energy: -72.926 flat angles C4'-P-C4' energy: -86.630 flat angles P-C4'-P energy: -60.243 tors. eta vs tors. theta energy: -122.455 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1329.827179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.827179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.250481 (E_RNA) where: Base-Base interactions energy: -938.150 where: short stacking energy: -387.321 Base-Backbone interact. energy: -2.529 local terms energy: -389.572177 where: bonds (distance) C4'-P energy: -69.429 bonds (distance) P-C4' energy: -68.429 flat angles C4'-P-C4' energy: -81.948 flat angles P-C4'-P energy: -60.477 tors. eta vs tors. theta energy: -109.290 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1293.473129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.473129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.687767 (E_RNA) where: Base-Base interactions energy: -898.281 where: short stacking energy: -389.809 Base-Backbone interact. energy: -2.323 local terms energy: -394.084014 where: bonds (distance) C4'-P energy: -62.345 bonds (distance) P-C4' energy: -72.584 flat angles C4'-P-C4' energy: -82.667 flat angles P-C4'-P energy: -59.402 tors. eta vs tors. theta energy: -117.086 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: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1225.174784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.174784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.063134 (E_RNA) where: Base-Base interactions energy: -864.253 where: short stacking energy: -367.157 Base-Backbone interact. energy: -1.178 local terms energy: -360.632668 where: bonds (distance) C4'-P energy: -68.179 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -79.963 flat angles P-C4'-P energy: -48.955 tors. eta vs tors. theta energy: -111.753 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1205.114964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.114964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.465391 (E_RNA) where: Base-Base interactions energy: -837.914 where: short stacking energy: -357.796 Base-Backbone interact. energy: 6.417 local terms energy: -373.968497 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -78.920 flat angles P-C4'-P energy: -53.523 tors. eta vs tors. theta energy: -112.424 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: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1152.726880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.726880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.362310 (E_RNA) where: Base-Base interactions energy: -781.955 where: short stacking energy: -351.288 Base-Backbone interact. energy: 0.600 local terms energy: -373.007743 where: bonds (distance) C4'-P energy: -63.796 bonds (distance) P-C4' energy: -69.013 flat angles C4'-P-C4' energy: -81.843 flat angles P-C4'-P energy: -50.147 tors. eta vs tors. theta energy: -108.209 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: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1109.732764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.732764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.549058 (E_RNA) where: Base-Base interactions energy: -774.384 where: short stacking energy: -332.899 Base-Backbone interact. energy: 7.915 local terms energy: -344.079365 where: bonds (distance) C4'-P energy: -60.421 bonds (distance) P-C4' energy: -64.700 flat angles C4'-P-C4' energy: -67.203 flat angles P-C4'-P energy: -53.253 tors. eta vs tors. theta energy: -98.504 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1061.684909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.684909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.211983 (E_RNA) where: Base-Base interactions energy: -746.538 where: short stacking energy: -316.705 Base-Backbone interact. energy: -0.772 local terms energy: -315.901953 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -53.980 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -46.914 tors. eta vs tors. theta energy: -95.009 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -992.305097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.305097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.197594 (E_RNA) where: Base-Base interactions energy: -671.050 where: short stacking energy: -284.787 Base-Backbone interact. energy: -2.062 local terms energy: -320.085868 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -69.101 flat angles C4'-P-C4' energy: -69.394 flat angles P-C4'-P energy: -47.767 tors. eta vs tors. theta energy: -85.654 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: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -946.696972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.696972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.835907 (E_RNA) where: Base-Base interactions energy: -643.246 where: short stacking energy: -279.969 Base-Backbone interact. energy: -1.097 local terms energy: -304.493334 where: bonds (distance) C4'-P energy: -66.350 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -70.539 flat angles P-C4'-P energy: -42.689 tors. eta vs tors. theta energy: -81.096 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1311.191479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.191479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.602861 (E_RNA) where: Base-Base interactions energy: -902.190 where: short stacking energy: -388.067 Base-Backbone interact. energy: -1.543 local terms energy: -407.869130 where: bonds (distance) C4'-P energy: -67.742 bonds (distance) P-C4' energy: -74.451 flat angles C4'-P-C4' energy: -83.759 flat angles P-C4'-P energy: -61.218 tors. eta vs tors. theta energy: -120.699 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1318.889961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.889961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.460710 (E_RNA) where: Base-Base interactions energy: -933.374 where: short stacking energy: -359.740 Base-Backbone interact. energy: -2.534 local terms energy: -383.552519 where: bonds (distance) C4'-P energy: -67.893 bonds (distance) P-C4' energy: -75.682 flat angles C4'-P-C4' energy: -81.358 flat angles P-C4'-P energy: -54.599 tors. eta vs tors. theta energy: -104.021 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1291.412160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.412160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.038960 (E_RNA) where: Base-Base interactions energy: -904.204 where: short stacking energy: -376.280 Base-Backbone interact. energy: -1.325 local terms energy: -390.509408 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -72.234 flat angles C4'-P-C4' energy: -82.164 flat angles P-C4'-P energy: -52.416 tors. eta vs tors. theta energy: -120.328 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: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1234.442203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.442203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.183472 (E_RNA) where: Base-Base interactions energy: -848.901 where: short stacking energy: -359.509 Base-Backbone interact. energy: 0.092 local terms energy: -386.373684 where: bonds (distance) C4'-P energy: -70.662 bonds (distance) P-C4' energy: -69.880 flat angles C4'-P-C4' energy: -83.135 flat angles P-C4'-P energy: -50.697 tors. eta vs tors. theta energy: -111.999 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1193.537274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.537274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.303690 (E_RNA) where: Base-Base interactions energy: -850.191 where: short stacking energy: -369.724 Base-Backbone interact. energy: 0.274 local terms energy: -344.387210 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -67.782 flat angles C4'-P-C4' energy: -62.025 flat angles P-C4'-P energy: -53.281 tors. eta vs tors. theta energy: -108.582 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: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1171.714762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.714762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.510529 (E_RNA) where: Base-Base interactions energy: -811.992 where: short stacking energy: -353.532 Base-Backbone interact. energy: -1.365 local terms energy: -359.153410 where: bonds (distance) C4'-P energy: -56.722 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -76.142 flat angles P-C4'-P energy: -60.535 tors. eta vs tors. theta energy: -109.266 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1101.826253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.826253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.219822 (E_RNA) where: Base-Base interactions energy: -778.202 where: short stacking energy: -332.525 Base-Backbone interact. energy: -1.664 local terms energy: -324.354046 where: bonds (distance) C4'-P energy: -59.165 bonds (distance) P-C4' energy: -54.651 flat angles C4'-P-C4' energy: -69.065 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -98.325 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: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1067.689137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.689137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.751889 (E_RNA) where: Base-Base interactions energy: -760.511 where: short stacking energy: -313.487 Base-Backbone interact. energy: -1.751 local terms energy: -308.489370 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -67.649 flat angles C4'-P-C4' energy: -72.533 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -93.051 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: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -982.647461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.647461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.430573 (E_RNA) where: Base-Base interactions energy: -683.154 where: short stacking energy: -282.729 Base-Backbone interact. energy: 2.059 local terms energy: -302.335834 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -62.664 flat angles C4'-P-C4' energy: -66.953 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -80.996 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -933.622342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.622342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.443349 (E_RNA) where: Base-Base interactions energy: -642.612 where: short stacking energy: -273.406 Base-Backbone interact. energy: -1.119 local terms energy: -292.711930 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -68.172 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -70.286 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1330.421753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.421753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.655152 (E_RNA) where: Base-Base interactions energy: -927.076 where: short stacking energy: -402.510 Base-Backbone interact. energy: -0.740 local terms energy: -402.839366 where: bonds (distance) C4'-P energy: -75.777 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -83.020 flat angles P-C4'-P energy: -63.959 tors. eta vs tors. theta energy: -121.021 Dist. restrs. and SS energy: 0.233 (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: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1317.193808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.193808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.653156 (E_RNA) where: Base-Base interactions energy: -938.391 where: short stacking energy: -381.069 Base-Backbone interact. energy: -1.105 local terms energy: -378.157049 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -75.152 flat angles C4'-P-C4' energy: -84.189 flat angles P-C4'-P energy: -52.187 tors. eta vs tors. theta energy: -107.465 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1278.294083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.294083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.777466 (E_RNA) where: Base-Base interactions energy: -900.229 where: short stacking energy: -373.930 Base-Backbone interact. energy: -1.096 local terms energy: -377.452383 where: bonds (distance) C4'-P energy: -61.953 bonds (distance) P-C4' energy: -66.673 flat angles C4'-P-C4' energy: -79.840 flat angles P-C4'-P energy: -56.773 tors. eta vs tors. theta energy: -112.214 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1223.682170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.682170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.460559 (E_RNA) where: Base-Base interactions energy: -862.728 where: short stacking energy: -348.972 Base-Backbone interact. energy: -1.560 local terms energy: -360.172874 where: bonds (distance) C4'-P energy: -61.309 bonds (distance) P-C4' energy: -62.116 flat angles C4'-P-C4' energy: -76.366 flat angles P-C4'-P energy: -48.959 tors. eta vs tors. theta energy: -111.422 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: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1190.331746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.331746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.136383 (E_RNA) where: Base-Base interactions energy: -820.986 where: short stacking energy: -345.956 Base-Backbone interact. energy: -0.302 local terms energy: -369.848141 where: bonds (distance) C4'-P energy: -70.271 bonds (distance) P-C4' energy: -74.405 flat angles C4'-P-C4' energy: -72.583 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -108.443 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1117.509696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.509696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.275885 (E_RNA) where: Base-Base interactions energy: -773.703 where: short stacking energy: -326.882 Base-Backbone interact. energy: -1.036 local terms energy: -343.536574 where: bonds (distance) C4'-P energy: -58.251 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -75.933 flat angles P-C4'-P energy: -55.440 tors. eta vs tors. theta energy: -92.181 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: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1144.326525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.326525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.425883 (E_RNA) where: Base-Base interactions energy: -810.264 where: short stacking energy: -371.993 Base-Backbone interact. energy: -1.273 local terms energy: -333.889696 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -59.316 flat angles C4'-P-C4' energy: -74.144 flat angles P-C4'-P energy: -46.337 tors. eta vs tors. theta energy: -116.961 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -983.607490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.607490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.177496 (E_RNA) where: Base-Base interactions energy: -687.245 where: short stacking energy: -282.561 Base-Backbone interact. energy: -1.914 local terms energy: -295.019141 where: bonds (distance) C4'-P energy: -58.158 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -48.950 tors. eta vs tors. theta energy: -79.635 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: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1050.516812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.516812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.905750 (E_RNA) where: Base-Base interactions energy: -728.978 where: short stacking energy: -302.368 Base-Backbone interact. energy: 0.570 local terms energy: -323.497915 where: bonds (distance) C4'-P energy: -71.633 bonds (distance) P-C4' energy: -61.413 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -88.252 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: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -971.729733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.729733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.850915 (E_RNA) where: Base-Base interactions energy: -695.969 where: short stacking energy: -279.141 Base-Backbone interact. energy: -3.359 local terms energy: -273.522723 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -60.126 flat angles C4'-P-C4' energy: -62.726 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -82.831 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1336.937776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.937776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.217248 (E_RNA) where: Base-Base interactions energy: -958.846 where: short stacking energy: -367.803 Base-Backbone interact. energy: -1.444 local terms energy: -376.927348 where: bonds (distance) C4'-P energy: -76.063 bonds (distance) P-C4' energy: -66.808 flat angles C4'-P-C4' energy: -75.325 flat angles P-C4'-P energy: -53.719 tors. eta vs tors. theta energy: -105.014 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1312.958388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.958388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.442444 (E_RNA) where: Base-Base interactions energy: -912.707 where: short stacking energy: -400.379 Base-Backbone interact. energy: -3.263 local terms energy: -397.472587 where: bonds (distance) C4'-P energy: -71.636 bonds (distance) P-C4' energy: -67.398 flat angles C4'-P-C4' energy: -84.641 flat angles P-C4'-P energy: -52.398 tors. eta vs tors. theta energy: -121.400 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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1275.203973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.203973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.955389 (E_RNA) where: Base-Base interactions energy: -884.759 where: short stacking energy: -367.626 Base-Backbone interact. energy: -3.192 local terms energy: -388.004448 where: bonds (distance) C4'-P energy: -65.023 bonds (distance) P-C4' energy: -68.983 flat angles C4'-P-C4' energy: -84.334 flat angles P-C4'-P energy: -58.961 tors. eta vs tors. theta energy: -110.703 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1234.982017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.982017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.739835 (E_RNA) where: Base-Base interactions energy: -882.603 where: short stacking energy: -373.533 Base-Backbone interact. energy: -1.330 local terms energy: -351.806769 where: bonds (distance) C4'-P energy: -60.941 bonds (distance) P-C4' energy: -63.467 flat angles C4'-P-C4' energy: -74.267 flat angles P-C4'-P energy: -44.491 tors. eta vs tors. theta energy: -108.641 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1244.231256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.231256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.874269 (E_RNA) where: Base-Base interactions energy: -883.419 where: short stacking energy: -372.563 Base-Backbone interact. energy: -0.004 local terms energy: -361.450656 where: bonds (distance) C4'-P energy: -60.901 bonds (distance) P-C4' energy: -66.182 flat angles C4'-P-C4' energy: -75.444 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -112.629 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1117.436361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.436361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.789054 (E_RNA) where: Base-Base interactions energy: -791.161 where: short stacking energy: -332.393 Base-Backbone interact. energy: -0.431 local terms energy: -326.196233 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -65.593 flat angles C4'-P-C4' energy: -64.600 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -100.477 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: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1124.539501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.539501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.858371 (E_RNA) where: Base-Base interactions energy: -771.960 where: short stacking energy: -338.920 Base-Backbone interact. energy: 2.203 local terms energy: -356.101734 where: bonds (distance) C4'-P energy: -62.954 bonds (distance) P-C4' energy: -61.282 flat angles C4'-P-C4' energy: -76.928 flat angles P-C4'-P energy: -53.992 tors. eta vs tors. theta energy: -100.945 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1003.401859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.401859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.978131 (E_RNA) where: Base-Base interactions energy: -692.344 where: short stacking energy: -317.029 Base-Backbone interact. energy: -0.654 local terms energy: -311.980260 where: bonds (distance) C4'-P energy: -61.881 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -67.185 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -89.899 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -993.128243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.128243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.723770 (E_RNA) where: Base-Base interactions energy: -696.563 where: short stacking energy: -282.401 Base-Backbone interact. energy: 1.143 local terms energy: -298.303572 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -64.508 flat angles C4'-P-C4' energy: -66.588 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -72.438 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -925.994223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.994223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.598006 (E_RNA) where: Base-Base interactions energy: -617.345 where: short stacking energy: -262.953 Base-Backbone interact. energy: -0.565 local terms energy: -309.687333 where: bonds (distance) C4'-P energy: -54.766 bonds (distance) P-C4' energy: -65.582 flat angles C4'-P-C4' energy: -75.904 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -71.985 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: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1343.055881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.055881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.543463 (E_RNA) where: Base-Base interactions energy: -951.043 where: short stacking energy: -377.681 Base-Backbone interact. energy: -1.221 local terms energy: -392.279852 where: bonds (distance) C4'-P energy: -73.686 bonds (distance) P-C4' energy: -72.208 flat angles C4'-P-C4' energy: -81.433 flat angles P-C4'-P energy: -56.542 tors. eta vs tors. theta energy: -108.411 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: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1310.820545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.820545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.174680 (E_RNA) where: Base-Base interactions energy: -921.407 where: short stacking energy: -376.355 Base-Backbone interact. energy: -1.931 local terms energy: -387.836845 where: bonds (distance) C4'-P energy: -64.473 bonds (distance) P-C4' energy: -68.038 flat angles C4'-P-C4' energy: -83.031 flat angles P-C4'-P energy: -54.357 tors. eta vs tors. theta energy: -117.938 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1289.813379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.813379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.308653 (E_RNA) where: Base-Base interactions energy: -925.124 where: short stacking energy: -384.565 Base-Backbone interact. energy: -2.482 local terms energy: -362.702046 where: bonds (distance) C4'-P energy: -54.887 bonds (distance) P-C4' energy: -71.952 flat angles C4'-P-C4' energy: -79.057 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -112.273 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: 153 Temperature: 1.050000 Total energy: -1245.596126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.596126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.877356 (E_RNA) where: Base-Base interactions energy: -852.840 where: short stacking energy: -374.489 Base-Backbone interact. energy: -1.175 local terms energy: -392.862673 where: bonds (distance) C4'-P energy: -71.059 bonds (distance) P-C4' energy: -68.242 flat angles C4'-P-C4' energy: -81.547 flat angles P-C4'-P energy: -53.740 tors. eta vs tors. theta energy: -118.274 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: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1199.432097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.432097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.907333 (E_RNA) where: Base-Base interactions energy: -829.720 where: short stacking energy: -345.466 Base-Backbone interact. energy: -1.271 local terms energy: -368.916232 where: bonds (distance) C4'-P energy: -67.148 bonds (distance) P-C4' energy: -61.230 flat angles C4'-P-C4' energy: -75.652 flat angles P-C4'-P energy: -54.270 tors. eta vs tors. theta energy: -110.615 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1098.687632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.687632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.759012 (E_RNA) where: Base-Base interactions energy: -744.882 where: short stacking energy: -314.404 Base-Backbone interact. energy: -0.542 local terms energy: -354.334775 where: bonds (distance) C4'-P energy: -71.691 bonds (distance) P-C4' energy: -68.213 flat angles C4'-P-C4' energy: -72.590 flat angles P-C4'-P energy: -51.425 tors. eta vs tors. theta energy: -90.415 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: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1148.190352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.190352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.816530 (E_RNA) where: Base-Base interactions energy: -801.953 where: short stacking energy: -355.361 Base-Backbone interact. energy: -2.735 local terms energy: -344.128919 where: bonds (distance) C4'-P energy: -70.571 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -45.631 tors. eta vs tors. theta energy: -114.177 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: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1028.581844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.581844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.598891 (E_RNA) where: Base-Base interactions energy: -735.001 where: short stacking energy: -311.495 Base-Backbone interact. energy: -1.209 local terms energy: -297.388591 where: bonds (distance) C4'-P energy: -66.155 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -88.838 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -992.668992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.668992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.095685 (E_RNA) where: Base-Base interactions energy: -682.598 where: short stacking energy: -290.312 Base-Backbone interact. energy: -0.369 local terms energy: -310.128708 where: bonds (distance) C4'-P energy: -61.482 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -68.635 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -91.925 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: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -916.014787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.014787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.470199 (E_RNA) where: Base-Base interactions energy: -627.553 where: short stacking energy: -257.486 Base-Backbone interact. energy: -0.599 local terms energy: -289.318240 where: bonds (distance) C4'-P energy: -64.505 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -75.238 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -67.149 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1343.163205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.163205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.627076 (E_RNA) where: Base-Base interactions energy: -945.273 where: short stacking energy: -385.124 Base-Backbone interact. energy: -1.619 local terms energy: -396.734755 where: bonds (distance) C4'-P energy: -68.422 bonds (distance) P-C4' energy: -68.117 flat angles C4'-P-C4' energy: -89.107 flat angles P-C4'-P energy: -60.199 tors. eta vs tors. theta energy: -110.890 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1278.792339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.792339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.074952 (E_RNA) where: Base-Base interactions energy: -897.855 where: short stacking energy: -361.193 Base-Backbone interact. energy: -0.673 local terms energy: -381.546625 where: bonds (distance) C4'-P energy: -72.266 bonds (distance) P-C4' energy: -72.815 flat angles C4'-P-C4' energy: -75.883 flat angles P-C4'-P energy: -53.933 tors. eta vs tors. theta energy: -106.650 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: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1293.375586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.375586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.131967 (E_RNA) where: Base-Base interactions energy: -904.721 where: short stacking energy: -376.485 Base-Backbone interact. energy: -2.641 local terms energy: -386.770189 where: bonds (distance) C4'-P energy: -72.169 bonds (distance) P-C4' energy: -72.135 flat angles C4'-P-C4' energy: -80.085 flat angles P-C4'-P energy: -55.964 tors. eta vs tors. theta energy: -106.417 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: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1229.007348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.007348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.613680 (E_RNA) where: Base-Base interactions energy: -865.919 where: short stacking energy: -349.233 Base-Backbone interact. energy: -0.855 local terms energy: -362.839241 where: bonds (distance) C4'-P energy: -56.994 bonds (distance) P-C4' energy: -74.006 flat angles C4'-P-C4' energy: -75.347 flat angles P-C4'-P energy: -48.598 tors. eta vs tors. theta energy: -107.895 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1235.550042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.550042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.245903 (E_RNA) where: Base-Base interactions energy: -856.522 where: short stacking energy: -359.877 Base-Backbone interact. energy: -0.440 local terms energy: -379.283829 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -65.400 flat angles C4'-P-C4' energy: -85.770 flat angles P-C4'-P energy: -57.599 tors. eta vs tors. theta energy: -113.589 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1117.805568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.805568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.744289 (E_RNA) where: Base-Base interactions energy: -786.259 where: short stacking energy: -325.474 Base-Backbone interact. energy: -0.823 local terms energy: -332.662486 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -76.947 flat angles C4'-P-C4' energy: -63.186 flat angles P-C4'-P energy: -45.767 tors. eta vs tors. theta energy: -103.012 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: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1078.275818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.275818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.036995 (E_RNA) where: Base-Base interactions energy: -745.120 where: short stacking energy: -303.705 Base-Backbone interact. energy: 0.096 local terms energy: -335.012755 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -60.313 flat angles C4'-P-C4' energy: -70.007 flat angles P-C4'-P energy: -49.605 tors. eta vs tors. theta energy: -94.140 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: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1085.718410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.718410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.553202 (E_RNA) where: Base-Base interactions energy: -755.655 where: short stacking energy: -322.549 Base-Backbone interact. energy: -1.494 local terms energy: -329.404622 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -61.065 flat angles C4'-P-C4' energy: -72.726 flat angles P-C4'-P energy: -43.477 tors. eta vs tors. theta energy: -99.711 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: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -990.834652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.834652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.773545 (E_RNA) where: Base-Base interactions energy: -678.530 where: short stacking energy: -288.363 Base-Backbone interact. energy: -1.694 local terms energy: -311.549300 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -62.850 flat angles C4'-P-C4' energy: -70.468 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -82.856 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: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -957.628367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.628367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.985059 (E_RNA) where: Base-Base interactions energy: -648.587 where: short stacking energy: -258.972 Base-Backbone interact. energy: 0.495 local terms energy: -311.893647 where: bonds (distance) C4'-P energy: -56.509 bonds (distance) P-C4' energy: -66.558 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -84.852 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: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1353.227571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.227571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.013588 (E_RNA) where: Base-Base interactions energy: -972.482 where: short stacking energy: -374.005 Base-Backbone interact. energy: -1.966 local terms energy: -379.565215 where: bonds (distance) C4'-P energy: -64.770 bonds (distance) P-C4' energy: -72.249 flat angles C4'-P-C4' energy: -85.491 flat angles P-C4'-P energy: -52.623 tors. eta vs tors. theta energy: -104.432 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1306.617506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.617506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.903806 (E_RNA) where: Base-Base interactions energy: -928.957 where: short stacking energy: -379.098 Base-Backbone interact. energy: -2.026 local terms energy: -375.920466 where: bonds (distance) C4'-P energy: -72.184 bonds (distance) P-C4' energy: -81.934 flat angles C4'-P-C4' energy: -74.370 flat angles P-C4'-P energy: -47.045 tors. eta vs tors. theta energy: -100.388 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: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1291.729619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.729619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.307392 (E_RNA) where: Base-Base interactions energy: -920.848 where: short stacking energy: -372.348 Base-Backbone interact. energy: -0.694 local terms energy: -370.764805 where: bonds (distance) C4'-P energy: -70.048 bonds (distance) P-C4' energy: -56.607 flat angles C4'-P-C4' energy: -85.212 flat angles P-C4'-P energy: -52.467 tors. eta vs tors. theta energy: -106.430 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1231.860699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.860699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.966613 (E_RNA) where: Base-Base interactions energy: -848.885 where: short stacking energy: -387.244 Base-Backbone interact. energy: 0.374 local terms energy: -384.455121 where: bonds (distance) C4'-P energy: -71.064 bonds (distance) P-C4' energy: -70.824 flat angles C4'-P-C4' energy: -79.019 flat angles P-C4'-P energy: -46.131 tors. eta vs tors. theta energy: -117.417 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1206.757797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.757797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.531423 (E_RNA) where: Base-Base interactions energy: -833.507 where: short stacking energy: -352.783 Base-Backbone interact. energy: -1.106 local terms energy: -372.918780 where: bonds (distance) C4'-P energy: -67.878 bonds (distance) P-C4' energy: -67.272 flat angles C4'-P-C4' energy: -72.954 flat angles P-C4'-P energy: -52.317 tors. eta vs tors. theta energy: -112.498 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1117.151383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.151383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.990610 (E_RNA) where: Base-Base interactions energy: -783.771 where: short stacking energy: -329.127 Base-Backbone interact. energy: 2.018 local terms energy: -336.237169 where: bonds (distance) C4'-P energy: -59.198 bonds (distance) P-C4' energy: -58.994 flat angles C4'-P-C4' energy: -67.174 flat angles P-C4'-P energy: -46.036 tors. eta vs tors. theta energy: -104.836 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1120.507640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.507640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.219986 (E_RNA) where: Base-Base interactions energy: -780.540 where: short stacking energy: -321.464 Base-Backbone interact. energy: -1.046 local terms energy: -342.633492 where: bonds (distance) C4'-P energy: -65.289 bonds (distance) P-C4' energy: -65.510 flat angles C4'-P-C4' energy: -68.513 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -98.982 Dist. restrs. and SS energy: 3.712 (S_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: 155 Temperature: 1.250000 Total energy: -1056.959942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.959942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.845497 (E_RNA) where: Base-Base interactions energy: -739.201 where: short stacking energy: -305.589 Base-Backbone interact. energy: -1.284 local terms energy: -321.360485 where: bonds (distance) C4'-P energy: -68.494 bonds (distance) P-C4' energy: -67.101 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -94.203 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -971.056161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.056161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.240829 (E_RNA) where: Base-Base interactions energy: -676.418 where: short stacking energy: -273.015 Base-Backbone interact. energy: -0.920 local terms energy: -295.902593 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -65.074 flat angles C4'-P-C4' energy: -71.375 flat angles P-C4'-P energy: -42.423 tors. eta vs tors. theta energy: -72.422 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: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -938.296335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.296335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.968471 (E_RNA) where: Base-Base interactions energy: -658.100 where: short stacking energy: -276.226 Base-Backbone interact. energy: -1.035 local terms energy: -280.833696 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -57.859 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -78.258 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: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1328.862573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.862573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.877128 (E_RNA) where: Base-Base interactions energy: -945.453 where: short stacking energy: -360.751 Base-Backbone interact. energy: -2.896 local terms energy: -381.528172 where: bonds (distance) C4'-P energy: -76.040 bonds (distance) P-C4' energy: -72.659 flat angles C4'-P-C4' energy: -82.200 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -106.022 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1306.692154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.692154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.405576 (E_RNA) where: Base-Base interactions energy: -918.461 where: short stacking energy: -381.017 Base-Backbone interact. energy: -1.378 local terms energy: -387.566204 where: bonds (distance) C4'-P energy: -69.980 bonds (distance) P-C4' energy: -69.488 flat angles C4'-P-C4' energy: -74.911 flat angles P-C4'-P energy: -58.989 tors. eta vs tors. theta energy: -114.198 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1288.222164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.222164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.890437 (E_RNA) where: Base-Base interactions energy: -911.653 where: short stacking energy: -356.963 Base-Backbone interact. energy: -1.630 local terms energy: -375.608101 where: bonds (distance) C4'-P energy: -68.133 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -82.660 flat angles P-C4'-P energy: -52.796 tors. eta vs tors. theta energy: -116.503 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1223.891936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.891936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.607973 (E_RNA) where: Base-Base interactions energy: -857.518 where: short stacking energy: -377.624 Base-Backbone interact. energy: 0.489 local terms energy: -367.579301 where: bonds (distance) C4'-P energy: -59.165 bonds (distance) P-C4' energy: -66.447 flat angles C4'-P-C4' energy: -78.800 flat angles P-C4'-P energy: -53.193 tors. eta vs tors. theta energy: -109.974 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1136.150493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.150493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.512795 (E_RNA) where: Base-Base interactions energy: -790.493 where: short stacking energy: -316.488 Base-Backbone interact. energy: -0.820 local terms energy: -345.200232 where: bonds (distance) C4'-P energy: -65.048 bonds (distance) P-C4' energy: -77.728 flat angles C4'-P-C4' energy: -67.250 flat angles P-C4'-P energy: -51.793 tors. eta vs tors. theta energy: -83.380 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: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1175.583212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.583212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.442266 (E_RNA) where: Base-Base interactions energy: -825.041 where: short stacking energy: -347.529 Base-Backbone interact. energy: 1.261 local terms energy: -352.662339 where: bonds (distance) C4'-P energy: -64.725 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -75.834 flat angles P-C4'-P energy: -53.577 tors. eta vs tors. theta energy: -108.110 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1118.495970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.495970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.997476 (E_RNA) where: Base-Base interactions energy: -786.863 where: short stacking energy: -326.585 Base-Backbone interact. energy: -1.453 local terms energy: -333.681564 where: bonds (distance) C4'-P energy: -62.012 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -72.076 flat angles P-C4'-P energy: -46.249 tors. eta vs tors. theta energy: -94.369 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: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1087.556726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.556726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.426697 (E_RNA) where: Base-Base interactions energy: -751.740 where: short stacking energy: -336.055 Base-Backbone interact. energy: -1.248 local terms energy: -335.438867 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -58.473 flat angles C4'-P-C4' energy: -75.902 flat angles P-C4'-P energy: -51.984 tors. eta vs tors. theta energy: -99.715 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -989.147905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.147905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.626207 (E_RNA) where: Base-Base interactions energy: -666.343 where: short stacking energy: -293.793 Base-Backbone interact. energy: -1.222 local terms energy: -323.061380 where: bonds (distance) C4'-P energy: -57.682 bonds (distance) P-C4' energy: -70.363 flat angles C4'-P-C4' energy: -69.588 flat angles P-C4'-P energy: -43.363 tors. eta vs tors. theta energy: -82.066 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -955.149824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.149824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.256072 (E_RNA) where: Base-Base interactions energy: -654.333 where: short stacking energy: -271.956 Base-Backbone interact. energy: -1.942 local terms energy: -299.980520 where: bonds (distance) C4'-P energy: -64.551 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -63.017 flat angles P-C4'-P energy: -48.416 tors. eta vs tors. theta energy: -73.113 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1334.174548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.174548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.771408 (E_RNA) where: Base-Base interactions energy: -963.718 where: short stacking energy: -377.497 Base-Backbone interact. energy: -2.707 local terms energy: -368.346736 where: bonds (distance) C4'-P energy: -70.821 bonds (distance) P-C4' energy: -64.720 flat angles C4'-P-C4' energy: -78.468 flat angles P-C4'-P energy: -50.500 tors. eta vs tors. theta energy: -103.838 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1313.835162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.835162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.648354 (E_RNA) where: Base-Base interactions energy: -927.332 where: short stacking energy: -379.761 Base-Backbone interact. energy: -0.907 local terms energy: -386.409601 where: bonds (distance) C4'-P energy: -64.466 bonds (distance) P-C4' energy: -73.220 flat angles C4'-P-C4' energy: -84.681 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -113.785 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1279.247682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.247682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.020531 (E_RNA) where: Base-Base interactions energy: -901.521 where: short stacking energy: -362.971 Base-Backbone interact. energy: -1.375 local terms energy: -377.124658 where: bonds (distance) C4'-P energy: -60.746 bonds (distance) P-C4' energy: -72.861 flat angles C4'-P-C4' energy: -79.301 flat angles P-C4'-P energy: -50.465 tors. eta vs tors. theta energy: -113.751 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1220.778453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.778453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.855106 (E_RNA) where: Base-Base interactions energy: -839.382 where: short stacking energy: -382.692 Base-Backbone interact. energy: -0.668 local terms energy: -381.804593 where: bonds (distance) C4'-P energy: -64.834 bonds (distance) P-C4' energy: -62.742 flat angles C4'-P-C4' energy: -83.466 flat angles P-C4'-P energy: -53.984 tors. eta vs tors. theta energy: -116.779 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: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1162.595053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.595053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.433513 (E_RNA) where: Base-Base interactions energy: -824.453 where: short stacking energy: -341.990 Base-Backbone interact. energy: 0.312 local terms energy: -339.292301 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -60.827 flat angles C4'-P-C4' energy: -77.216 flat angles P-C4'-P energy: -44.161 tors. eta vs tors. theta energy: -102.652 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: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1157.784248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.784248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.477238 (E_RNA) where: Base-Base interactions energy: -809.730 where: short stacking energy: -335.606 Base-Backbone interact. energy: 0.671 local terms energy: -349.418106 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -69.593 flat angles C4'-P-C4' energy: -75.672 flat angles P-C4'-P energy: -51.827 tors. eta vs tors. theta energy: -96.692 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: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1129.585766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.585766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.916880 (E_RNA) where: Base-Base interactions energy: -764.507 where: short stacking energy: -332.468 Base-Backbone interact. energy: -0.379 local terms energy: -366.030719 where: bonds (distance) C4'-P energy: -64.722 bonds (distance) P-C4' energy: -64.319 flat angles C4'-P-C4' energy: -79.823 flat angles P-C4'-P energy: -54.188 tors. eta vs tors. theta energy: -102.978 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1019.816204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.816204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.429810 (E_RNA) where: Base-Base interactions energy: -703.899 where: short stacking energy: -303.271 Base-Backbone interact. energy: -1.570 local terms energy: -314.960425 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -69.874 flat angles P-C4'-P energy: -48.737 tors. eta vs tors. theta energy: -85.931 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: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1037.044078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.044078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.564011 (E_RNA) where: Base-Base interactions energy: -716.226 where: short stacking energy: -305.194 Base-Backbone interact. energy: -0.518 local terms energy: -321.819998 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -69.103 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -100.383 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -942.213425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.213425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.220187 (E_RNA) where: Base-Base interactions energy: -651.023 where: short stacking energy: -276.326 Base-Backbone interact. energy: 0.777 local terms energy: -292.973885 where: bonds (distance) C4'-P energy: -64.435 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -71.155 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -69.613 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: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1333.667621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.667621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.391420 (E_RNA) where: Base-Base interactions energy: -953.093 where: short stacking energy: -388.308 Base-Backbone interact. energy: -0.334 local terms energy: -380.964835 where: bonds (distance) C4'-P energy: -67.360 bonds (distance) P-C4' energy: -72.372 flat angles C4'-P-C4' energy: -79.612 flat angles P-C4'-P energy: -52.577 tors. eta vs tors. theta energy: -109.044 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: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1322.850339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.850339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.444332 (E_RNA) where: Base-Base interactions energy: -935.194 where: short stacking energy: -377.839 Base-Backbone interact. energy: 1.370 local terms energy: -390.619659 where: bonds (distance) C4'-P energy: -67.363 bonds (distance) P-C4' energy: -76.293 flat angles C4'-P-C4' energy: -78.915 flat angles P-C4'-P energy: -51.076 tors. eta vs tors. theta energy: -116.973 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1256.559630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.559630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.628003 (E_RNA) where: Base-Base interactions energy: -853.082 where: short stacking energy: -403.876 Base-Backbone interact. energy: -0.626 local terms energy: -403.919890 where: bonds (distance) C4'-P energy: -70.168 bonds (distance) P-C4' energy: -73.474 flat angles C4'-P-C4' energy: -80.847 flat angles P-C4'-P energy: -53.772 tors. eta vs tors. theta energy: -125.659 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1245.065309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.065309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.106286 (E_RNA) where: Base-Base interactions energy: -894.148 where: short stacking energy: -350.740 Base-Backbone interact. energy: -1.928 local terms energy: -351.030123 where: bonds (distance) C4'-P energy: -61.144 bonds (distance) P-C4' energy: -64.159 flat angles C4'-P-C4' energy: -69.569 flat angles P-C4'-P energy: -48.502 tors. eta vs tors. theta energy: -107.656 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1186.747419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.747419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.735051 (E_RNA) where: Base-Base interactions energy: -827.766 where: short stacking energy: -347.295 Base-Backbone interact. energy: -0.700 local terms energy: -359.269154 where: bonds (distance) C4'-P energy: -71.070 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -78.504 flat angles P-C4'-P energy: -56.808 tors. eta vs tors. theta energy: -101.097 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1142.564811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.564811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.243240 (E_RNA) where: Base-Base interactions energy: -806.708 where: short stacking energy: -320.253 Base-Backbone interact. energy: -2.130 local terms energy: -334.405563 where: bonds (distance) C4'-P energy: -57.667 bonds (distance) P-C4' energy: -56.744 flat angles C4'-P-C4' energy: -84.231 flat angles P-C4'-P energy: -42.127 tors. eta vs tors. theta energy: -93.636 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: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1146.454749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.454749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.917856 (E_RNA) where: Base-Base interactions energy: -822.695 where: short stacking energy: -342.484 Base-Backbone interact. energy: -1.724 local terms energy: -322.498586 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -58.074 flat angles C4'-P-C4' energy: -66.990 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -99.267 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: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1039.023620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.023620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.440497 (E_RNA) where: Base-Base interactions energy: -712.306 where: short stacking energy: -298.671 Base-Backbone interact. energy: -1.450 local terms energy: -326.684696 where: bonds (distance) C4'-P energy: -62.348 bonds (distance) P-C4' energy: -59.762 flat angles C4'-P-C4' energy: -63.946 flat angles P-C4'-P energy: -53.663 tors. eta vs tors. theta energy: -86.965 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1069.986445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.986445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.648987 (E_RNA) where: Base-Base interactions energy: -737.860 where: short stacking energy: -312.825 Base-Backbone interact. energy: -0.542 local terms energy: -333.247363 where: bonds (distance) C4'-P energy: -62.797 bonds (distance) P-C4' energy: -58.308 flat angles C4'-P-C4' energy: -74.269 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -97.535 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -936.951201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.951201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.711343 (E_RNA) where: Base-Base interactions energy: -659.152 where: short stacking energy: -261.926 Base-Backbone interact. energy: -1.049 local terms energy: -278.509605 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -71.592 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1336.679854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.679854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.424933 (E_RNA) where: Base-Base interactions energy: -940.513 where: short stacking energy: -378.775 Base-Backbone interact. energy: -2.040 local terms energy: -394.871728 where: bonds (distance) C4'-P energy: -75.364 bonds (distance) P-C4' energy: -74.200 flat angles C4'-P-C4' energy: -76.323 flat angles P-C4'-P energy: -57.547 tors. eta vs tors. theta energy: -111.437 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1326.708695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.708695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.302112 (E_RNA) where: Base-Base interactions energy: -932.465 where: short stacking energy: -382.960 Base-Backbone interact. energy: -1.296 local terms energy: -393.540928 where: bonds (distance) C4'-P energy: -62.907 bonds (distance) P-C4' energy: -71.749 flat angles C4'-P-C4' energy: -81.486 flat angles P-C4'-P energy: -56.791 tors. eta vs tors. theta energy: -120.609 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: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1255.794894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.794894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.174225 (E_RNA) where: Base-Base interactions energy: -857.023 where: short stacking energy: -375.436 Base-Backbone interact. energy: -0.485 local terms energy: -399.666023 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -72.876 flat angles C4'-P-C4' energy: -86.358 flat angles P-C4'-P energy: -59.150 tors. eta vs tors. theta energy: -119.337 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: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1232.828360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.828360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.725954 (E_RNA) where: Base-Base interactions energy: -878.931 where: short stacking energy: -359.425 Base-Backbone interact. energy: 5.413 local terms energy: -360.208306 where: bonds (distance) C4'-P energy: -66.766 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -76.679 flat angles P-C4'-P energy: -51.885 tors. eta vs tors. theta energy: -108.962 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1167.422647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.422647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.176358 (E_RNA) where: Base-Base interactions energy: -815.043 where: short stacking energy: -354.123 Base-Backbone interact. energy: -0.629 local terms energy: -352.504705 where: bonds (distance) C4'-P energy: -63.933 bonds (distance) P-C4' energy: -61.587 flat angles C4'-P-C4' energy: -69.096 flat angles P-C4'-P energy: -49.609 tors. eta vs tors. theta energy: -108.281 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1175.027085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.027085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.047652 (E_RNA) where: Base-Base interactions energy: -822.489 where: short stacking energy: -332.233 Base-Backbone interact. energy: -1.474 local terms energy: -352.084585 where: bonds (distance) C4'-P energy: -61.046 bonds (distance) P-C4' energy: -62.472 flat angles C4'-P-C4' energy: -72.889 flat angles P-C4'-P energy: -50.691 tors. eta vs tors. theta energy: -104.987 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1113.920424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.920424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.054869 (E_RNA) where: Base-Base interactions energy: -791.818 where: short stacking energy: -307.086 Base-Backbone interact. energy: -0.122 local terms energy: -323.114695 where: bonds (distance) C4'-P energy: -64.175 bonds (distance) P-C4' energy: -62.042 flat angles C4'-P-C4' energy: -66.861 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -85.654 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1005.166640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.166640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.079282 (E_RNA) where: Base-Base interactions energy: -720.867 where: short stacking energy: -291.597 Base-Backbone interact. energy: -2.512 local terms energy: -282.699932 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -66.151 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -70.203 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: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1052.090868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.090868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.542124 (E_RNA) where: Base-Base interactions energy: -730.087 where: short stacking energy: -315.677 Base-Backbone interact. energy: -1.129 local terms energy: -322.325553 where: bonds (distance) C4'-P energy: -65.734 bonds (distance) P-C4' energy: -77.550 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -83.028 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -916.567060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.567060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.589539 (E_RNA) where: Base-Base interactions energy: -645.020 where: short stacking energy: -261.821 Base-Backbone interact. energy: -0.109 local terms energy: -272.459993 where: bonds (distance) C4'-P energy: -63.004 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -45.362 tors. eta vs tors. theta energy: -64.066 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: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1343.795290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.795290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.771513 (E_RNA) where: Base-Base interactions energy: -938.227 where: short stacking energy: -379.685 Base-Backbone interact. energy: -3.236 local terms energy: -403.308485 where: bonds (distance) C4'-P energy: -70.688 bonds (distance) P-C4' energy: -68.208 flat angles C4'-P-C4' energy: -89.045 flat angles P-C4'-P energy: -59.788 tors. eta vs tors. theta energy: -115.580 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1312.694520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.694520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.643939 (E_RNA) where: Base-Base interactions energy: -913.171 where: short stacking energy: -380.720 Base-Backbone interact. energy: -1.343 local terms energy: -401.130097 where: bonds (distance) C4'-P energy: -71.784 bonds (distance) P-C4' energy: -69.689 flat angles C4'-P-C4' energy: -75.801 flat angles P-C4'-P energy: -60.227 tors. eta vs tors. theta energy: -123.630 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: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1235.738451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.738451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.895834 (E_RNA) where: Base-Base interactions energy: -849.977 where: short stacking energy: -364.429 Base-Backbone interact. energy: -1.701 local terms energy: -385.217417 where: bonds (distance) C4'-P energy: -71.479 bonds (distance) P-C4' energy: -70.747 flat angles C4'-P-C4' energy: -82.416 flat angles P-C4'-P energy: -46.343 tors. eta vs tors. theta energy: -114.232 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: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1250.189328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.189328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.938222 (E_RNA) where: Base-Base interactions energy: -878.683 where: short stacking energy: -362.445 Base-Backbone interact. energy: -0.780 local terms energy: -371.475744 where: bonds (distance) C4'-P energy: -64.373 bonds (distance) P-C4' energy: -63.856 flat angles C4'-P-C4' energy: -80.714 flat angles P-C4'-P energy: -52.223 tors. eta vs tors. theta energy: -110.309 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: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1178.039891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.039891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.821284 (E_RNA) where: Base-Base interactions energy: -823.279 where: short stacking energy: -364.779 Base-Backbone interact. energy: -1.646 local terms energy: -353.895741 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -76.802 flat angles P-C4'-P energy: -51.048 tors. eta vs tors. theta energy: -105.245 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: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1135.072426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.072426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.817709 (E_RNA) where: Base-Base interactions energy: -793.571 where: short stacking energy: -335.772 Base-Backbone interact. energy: -0.905 local terms energy: -341.342632 where: bonds (distance) C4'-P energy: -66.277 bonds (distance) P-C4' energy: -64.193 flat angles C4'-P-C4' energy: -76.204 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -96.372 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: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1083.825799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.825799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.118398 (E_RNA) where: Base-Base interactions energy: -757.469 where: short stacking energy: -297.169 Base-Backbone interact. energy: -1.477 local terms energy: -326.171882 where: bonds (distance) C4'-P energy: -58.881 bonds (distance) P-C4' energy: -74.935 flat angles C4'-P-C4' energy: -69.180 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -85.299 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: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1000.692464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.692464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.440478 (E_RNA) where: Base-Base interactions energy: -706.366 where: short stacking energy: -282.499 Base-Backbone interact. energy: 1.956 local terms energy: -297.030893 where: bonds (distance) C4'-P energy: -56.656 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -67.093 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -75.752 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: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1067.692355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.692355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.995566 (E_RNA) where: Base-Base interactions energy: -750.013 where: short stacking energy: -315.543 Base-Backbone interact. energy: -1.409 local terms energy: -318.573710 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -62.949 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -45.185 tors. eta vs tors. theta energy: -102.963 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: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -950.351434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.351434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.870970 (E_RNA) where: Base-Base interactions energy: -670.133 where: short stacking energy: -284.695 Base-Backbone interact. energy: -1.845 local terms energy: -279.892733 where: bonds (distance) C4'-P energy: -55.235 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -77.882 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1332.502035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.502035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.929335 (E_RNA) where: Base-Base interactions energy: -949.746 where: short stacking energy: -382.817 Base-Backbone interact. energy: -0.427 local terms energy: -382.756677 where: bonds (distance) C4'-P energy: -71.218 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -84.093 flat angles P-C4'-P energy: -57.864 tors. eta vs tors. theta energy: -113.528 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1299.488376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.488376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.549219 (E_RNA) where: Base-Base interactions energy: -901.112 where: short stacking energy: -379.710 Base-Backbone interact. energy: -1.820 local terms energy: -397.617064 where: bonds (distance) C4'-P energy: -64.888 bonds (distance) P-C4' energy: -74.893 flat angles C4'-P-C4' energy: -81.541 flat angles P-C4'-P energy: -56.996 tors. eta vs tors. theta energy: -119.298 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: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1269.320543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.320543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.945682 (E_RNA) where: Base-Base interactions energy: -876.501 where: short stacking energy: -371.047 Base-Backbone interact. energy: 0.804 local terms energy: -394.248793 where: bonds (distance) C4'-P energy: -64.051 bonds (distance) P-C4' energy: -73.831 flat angles C4'-P-C4' energy: -84.476 flat angles P-C4'-P energy: -61.616 tors. eta vs tors. theta energy: -110.276 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1236.742737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.742737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.224218 (E_RNA) where: Base-Base interactions energy: -871.255 where: short stacking energy: -350.871 Base-Backbone interact. energy: -0.656 local terms energy: -365.314001 where: bonds (distance) C4'-P energy: -66.742 bonds (distance) P-C4' energy: -69.553 flat angles C4'-P-C4' energy: -76.350 flat angles P-C4'-P energy: -48.636 tors. eta vs tors. theta energy: -104.033 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1173.047401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.047401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.283784 (E_RNA) where: Base-Base interactions energy: -821.578 where: short stacking energy: -326.289 Base-Backbone interact. energy: -1.586 local terms energy: -351.119009 where: bonds (distance) C4'-P energy: -64.665 bonds (distance) P-C4' energy: -65.001 flat angles C4'-P-C4' energy: -74.042 flat angles P-C4'-P energy: -49.354 tors. eta vs tors. theta energy: -98.057 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1147.775669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.775669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.970042 (E_RNA) where: Base-Base interactions energy: -796.079 where: short stacking energy: -333.964 Base-Backbone interact. energy: -0.557 local terms energy: -352.334507 where: bonds (distance) C4'-P energy: -57.280 bonds (distance) P-C4' energy: -68.784 flat angles C4'-P-C4' energy: -76.046 flat angles P-C4'-P energy: -44.681 tors. eta vs tors. theta energy: -105.543 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1090.023875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.023875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.416339 (E_RNA) where: Base-Base interactions energy: -765.281 where: short stacking energy: -304.922 Base-Backbone interact. energy: -0.682 local terms energy: -324.453077 where: bonds (distance) C4'-P energy: -62.752 bonds (distance) P-C4' energy: -64.891 flat angles C4'-P-C4' energy: -63.492 flat angles P-C4'-P energy: -50.604 tors. eta vs tors. theta energy: -82.714 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1061.109635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.109635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.550285 (E_RNA) where: Base-Base interactions energy: -733.350 where: short stacking energy: -303.950 Base-Backbone interact. energy: -0.704 local terms energy: -328.496500 where: bonds (distance) C4'-P energy: -65.578 bonds (distance) P-C4' energy: -64.288 flat angles C4'-P-C4' energy: -72.349 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -84.631 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1008.936273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.936273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.076061 (E_RNA) where: Base-Base interactions energy: -702.628 where: short stacking energy: -289.400 Base-Backbone interact. energy: -0.830 local terms energy: -307.618217 where: bonds (distance) C4'-P energy: -54.332 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -67.143 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -82.662 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -950.944379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.944379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.594270 (E_RNA) where: Base-Base interactions energy: -690.469 where: short stacking energy: -275.583 Base-Backbone interact. energy: 0.934 local terms energy: -262.058770 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -61.005 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -76.842 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1351.399064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.399064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.820584 (E_RNA) where: Base-Base interactions energy: -937.517 where: short stacking energy: -374.191 Base-Backbone interact. energy: -1.526 local terms energy: -412.777662 where: bonds (distance) C4'-P energy: -76.184 bonds (distance) P-C4' energy: -78.787 flat angles C4'-P-C4' energy: -86.624 flat angles P-C4'-P energy: -55.899 tors. eta vs tors. theta energy: -115.284 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1319.463665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.463665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.885570 (E_RNA) where: Base-Base interactions energy: -916.621 where: short stacking energy: -388.040 Base-Backbone interact. energy: -0.955 local terms energy: -402.309942 where: bonds (distance) C4'-P energy: -65.536 bonds (distance) P-C4' energy: -70.547 flat angles C4'-P-C4' energy: -81.344 flat angles P-C4'-P energy: -57.634 tors. eta vs tors. theta energy: -127.249 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1241.046693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.046693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.652419 (E_RNA) where: Base-Base interactions energy: -878.804 where: short stacking energy: -364.851 Base-Backbone interact. energy: -2.069 local terms energy: -360.778619 where: bonds (distance) C4'-P energy: -68.443 bonds (distance) P-C4' energy: -57.917 flat angles C4'-P-C4' energy: -73.054 flat angles P-C4'-P energy: -56.215 tors. eta vs tors. theta energy: -105.150 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1223.137309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.137309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.521350 (E_RNA) where: Base-Base interactions energy: -859.056 where: short stacking energy: -363.337 Base-Backbone interact. energy: 1.055 local terms energy: -366.519814 where: bonds (distance) C4'-P energy: -69.645 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -79.869 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -117.625 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1193.053772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.053772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.342153 (E_RNA) where: Base-Base interactions energy: -837.575 where: short stacking energy: -334.255 Base-Backbone interact. energy: -0.887 local terms energy: -354.880465 where: bonds (distance) C4'-P energy: -67.375 bonds (distance) P-C4' energy: -67.267 flat angles C4'-P-C4' energy: -71.254 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -105.347 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1178.132382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.132382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.984886 (E_RNA) where: Base-Base interactions energy: -803.174 where: short stacking energy: -348.677 Base-Backbone interact. energy: -0.076 local terms energy: -376.734953 where: bonds (distance) C4'-P energy: -68.819 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -72.862 flat angles P-C4'-P energy: -61.554 tors. eta vs tors. theta energy: -116.156 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: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1112.473073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.473073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.491400 (E_RNA) where: Base-Base interactions energy: -784.197 where: short stacking energy: -322.738 Base-Backbone interact. energy: -0.933 local terms energy: -329.362259 where: bonds (distance) C4'-P energy: -67.040 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -43.717 tors. eta vs tors. theta energy: -97.790 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: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1021.166976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.166976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.336063 (E_RNA) where: Base-Base interactions energy: -721.044 where: short stacking energy: -280.750 Base-Backbone interact. energy: 3.150 local terms energy: -304.442458 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -61.204 flat angles C4'-P-C4' energy: -62.991 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -82.402 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: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -959.293863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.293863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.052526 (E_RNA) where: Base-Base interactions energy: -693.801 where: short stacking energy: -286.640 Base-Backbone interact. energy: 0.564 local terms energy: -266.814951 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -65.937 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -71.791 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: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -979.374509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.374509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.298741 (E_RNA) where: Base-Base interactions energy: -680.826 where: short stacking energy: -276.486 Base-Backbone interact. energy: -0.028 local terms energy: -302.444382 where: bonds (distance) C4'-P energy: -55.772 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -70.786 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -91.921 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1341.112699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.112699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.613168 (E_RNA) where: Base-Base interactions energy: -950.807 where: short stacking energy: -377.500 Base-Backbone interact. energy: -1.152 local terms energy: -389.654026 where: bonds (distance) C4'-P energy: -69.060 bonds (distance) P-C4' energy: -60.349 flat angles C4'-P-C4' energy: -89.623 flat angles P-C4'-P energy: -57.230 tors. eta vs tors. theta energy: -113.392 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: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1308.884595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.884595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.585225 (E_RNA) where: Base-Base interactions energy: -925.314 where: short stacking energy: -386.268 Base-Backbone interact. energy: -1.249 local terms energy: -383.022337 where: bonds (distance) C4'-P energy: -64.487 bonds (distance) P-C4' energy: -72.887 flat angles C4'-P-C4' energy: -67.189 flat angles P-C4'-P energy: -59.374 tors. eta vs tors. theta energy: -119.085 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1259.072018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.072018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.961095 (E_RNA) where: Base-Base interactions energy: -892.540 where: short stacking energy: -372.024 Base-Backbone interact. energy: -0.902 local terms energy: -366.518380 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -77.885 flat angles C4'-P-C4' energy: -78.031 flat angles P-C4'-P energy: -55.601 tors. eta vs tors. theta energy: -106.848 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1246.895416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.895416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.352845 (E_RNA) where: Base-Base interactions energy: -876.437 where: short stacking energy: -370.326 Base-Backbone interact. energy: -2.036 local terms energy: -369.880007 where: bonds (distance) C4'-P energy: -66.993 bonds (distance) P-C4' energy: -72.659 flat angles C4'-P-C4' energy: -73.040 flat angles P-C4'-P energy: -47.077 tors. eta vs tors. theta energy: -110.111 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1195.150803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.150803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.040587 (E_RNA) where: Base-Base interactions energy: -825.132 where: short stacking energy: -355.501 Base-Backbone interact. energy: -0.637 local terms energy: -371.271960 where: bonds (distance) C4'-P energy: -60.004 bonds (distance) P-C4' energy: -62.652 flat angles C4'-P-C4' energy: -79.555 flat angles P-C4'-P energy: -51.422 tors. eta vs tors. theta energy: -117.638 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: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1180.946452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.946452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.614545 (E_RNA) where: Base-Base interactions energy: -818.013 where: short stacking energy: -349.564 Base-Backbone interact. energy: -1.026 local terms energy: -362.575028 where: bonds (distance) C4'-P energy: -71.850 bonds (distance) P-C4' energy: -59.680 flat angles C4'-P-C4' energy: -70.439 flat angles P-C4'-P energy: -62.192 tors. eta vs tors. theta energy: -98.414 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1083.052930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.052930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.904639 (E_RNA) where: Base-Base interactions energy: -757.231 where: short stacking energy: -302.007 Base-Backbone interact. energy: -0.555 local terms energy: -326.118532 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -64.329 flat angles C4'-P-C4' energy: -72.222 flat angles P-C4'-P energy: -46.929 tors. eta vs tors. theta energy: -83.845 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: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1021.369233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.369233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.320485 (E_RNA) where: Base-Base interactions energy: -724.546 where: short stacking energy: -278.237 Base-Backbone interact. energy: -0.933 local terms energy: -298.841468 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -55.269 flat angles C4'-P-C4' energy: -64.785 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -80.439 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: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -941.108375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.108375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.845480 (E_RNA) where: Base-Base interactions energy: -649.235 where: short stacking energy: -257.117 Base-Backbone interact. energy: -2.527 local terms energy: -290.082865 where: bonds (distance) C4'-P energy: -59.606 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -70.898 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -71.204 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -957.059390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.059390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.274531 (E_RNA) where: Base-Base interactions energy: -678.202 where: short stacking energy: -267.161 Base-Backbone interact. energy: 1.307 local terms energy: -281.378759 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -55.477 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -78.047 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: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1345.830531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.830531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.228564 (E_RNA) where: Base-Base interactions energy: -955.889 where: short stacking energy: -384.142 Base-Backbone interact. energy: -1.532 local terms energy: -388.807874 where: bonds (distance) C4'-P energy: -72.455 bonds (distance) P-C4' energy: -70.451 flat angles C4'-P-C4' energy: -80.316 flat angles P-C4'-P energy: -50.169 tors. eta vs tors. theta energy: -115.417 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1298.464179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.464179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.477998 (E_RNA) where: Base-Base interactions energy: -908.702 where: short stacking energy: -399.115 Base-Backbone interact. energy: 0.480 local terms energy: -391.256526 where: bonds (distance) C4'-P energy: -65.346 bonds (distance) P-C4' energy: -72.407 flat angles C4'-P-C4' energy: -76.557 flat angles P-C4'-P energy: -53.227 tors. eta vs tors. theta energy: -123.719 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1278.685359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.685359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.310976 (E_RNA) where: Base-Base interactions energy: -892.226 where: short stacking energy: -376.296 Base-Backbone interact. energy: -1.596 local terms energy: -386.488187 where: bonds (distance) C4'-P energy: -74.557 bonds (distance) P-C4' energy: -63.554 flat angles C4'-P-C4' energy: -80.954 flat angles P-C4'-P energy: -53.191 tors. eta vs tors. theta energy: -114.232 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1232.036746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.036746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.330339 (E_RNA) where: Base-Base interactions energy: -856.113 where: short stacking energy: -371.350 Base-Backbone interact. energy: 1.737 local terms energy: -377.954799 where: bonds (distance) C4'-P energy: -66.390 bonds (distance) P-C4' energy: -69.547 flat angles C4'-P-C4' energy: -79.326 flat angles P-C4'-P energy: -55.863 tors. eta vs tors. theta energy: -106.829 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1190.435827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.435827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.233713 (E_RNA) where: Base-Base interactions energy: -834.503 where: short stacking energy: -373.640 Base-Backbone interact. energy: 1.242 local terms energy: -358.972902 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -77.341 flat angles P-C4'-P energy: -45.289 tors. eta vs tors. theta energy: -115.324 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1202.760248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.760248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.680306 (E_RNA) where: Base-Base interactions energy: -831.404 where: short stacking energy: -371.744 Base-Backbone interact. energy: -1.606 local terms energy: -370.670702 where: bonds (distance) C4'-P energy: -62.896 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -74.583 flat angles P-C4'-P energy: -58.417 tors. eta vs tors. theta energy: -114.997 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: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1035.781163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.781163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.710453 (E_RNA) where: Base-Base interactions energy: -720.151 where: short stacking energy: -300.018 Base-Backbone interact. energy: -0.381 local terms energy: -316.177793 where: bonds (distance) C4'-P energy: -63.110 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -67.279 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -86.676 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: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1063.681255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.681255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.740656 (E_RNA) where: Base-Base interactions energy: -751.776 where: short stacking energy: -314.507 Base-Backbone interact. energy: -0.816 local terms energy: -312.149085 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -67.259 flat angles C4'-P-C4' energy: -67.417 flat angles P-C4'-P energy: -49.465 tors. eta vs tors. theta energy: -81.792 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: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -993.095792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.095792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.396204 (E_RNA) where: Base-Base interactions energy: -706.486 where: short stacking energy: -282.481 Base-Backbone interact. energy: 2.902 local terms energy: -289.812135 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -65.039 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -77.503 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1010.048142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.048142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.245992 (E_RNA) where: Base-Base interactions energy: -682.947 where: short stacking energy: -283.116 Base-Backbone interact. energy: 0.562 local terms energy: -328.860739 where: bonds (distance) C4'-P energy: -64.870 bonds (distance) P-C4' energy: -60.931 flat angles C4'-P-C4' energy: -63.743 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -88.787 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1355.477188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.477188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.714959 (E_RNA) where: Base-Base interactions energy: -955.755 where: short stacking energy: -380.837 Base-Backbone interact. energy: -1.573 local terms energy: -398.386506 where: bonds (distance) C4'-P energy: -62.536 bonds (distance) P-C4' energy: -80.149 flat angles C4'-P-C4' energy: -81.429 flat angles P-C4'-P energy: -62.774 tors. eta vs tors. theta energy: -111.499 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1299.179437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.179437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.849823 (E_RNA) where: Base-Base interactions energy: -901.600 where: short stacking energy: -361.708 Base-Backbone interact. energy: -0.676 local terms energy: -398.574025 where: bonds (distance) C4'-P energy: -65.622 bonds (distance) P-C4' energy: -74.135 flat angles C4'-P-C4' energy: -79.725 flat angles P-C4'-P energy: -59.019 tors. eta vs tors. theta energy: -120.073 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: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1267.585992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.585992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.116382 (E_RNA) where: Base-Base interactions energy: -906.665 where: short stacking energy: -383.227 Base-Backbone interact. energy: -1.745 local terms energy: -359.706482 where: bonds (distance) C4'-P energy: -62.734 bonds (distance) P-C4' energy: -64.919 flat angles C4'-P-C4' energy: -82.046 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -111.591 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1227.220978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.220978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.200529 (E_RNA) where: Base-Base interactions energy: -842.059 where: short stacking energy: -373.597 Base-Backbone interact. energy: 1.686 local terms energy: -387.827692 where: bonds (distance) C4'-P energy: -75.681 bonds (distance) P-C4' energy: -64.282 flat angles C4'-P-C4' energy: -79.146 flat angles P-C4'-P energy: -50.367 tors. eta vs tors. theta energy: -118.351 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1205.215078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.215078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.127438 (E_RNA) where: Base-Base interactions energy: -845.985 where: short stacking energy: -381.066 Base-Backbone interact. energy: -1.435 local terms energy: -358.707679 where: bonds (distance) C4'-P energy: -65.357 bonds (distance) P-C4' energy: -62.849 flat angles C4'-P-C4' energy: -74.437 flat angles P-C4'-P energy: -46.898 tors. eta vs tors. theta energy: -109.167 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1157.079563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.079563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.694221 (E_RNA) where: Base-Base interactions energy: -811.655 where: short stacking energy: -338.341 Base-Backbone interact. energy: -1.097 local terms energy: -344.941839 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -62.625 flat angles C4'-P-C4' energy: -75.558 flat angles P-C4'-P energy: -47.633 tors. eta vs tors. theta energy: -103.177 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: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1032.339864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.339864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.635716 (E_RNA) where: Base-Base interactions energy: -709.829 where: short stacking energy: -317.171 Base-Backbone interact. energy: 2.383 local terms energy: -326.190234 where: bonds (distance) C4'-P energy: -62.701 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -72.268 flat angles P-C4'-P energy: -45.722 tors. eta vs tors. theta energy: -84.851 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1017.014206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.014206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.077646 (E_RNA) where: Base-Base interactions energy: -708.724 where: short stacking energy: -286.210 Base-Backbone interact. energy: -1.735 local terms energy: -308.618786 where: bonds (distance) C4'-P energy: -57.522 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -61.440 flat angles P-C4'-P energy: -48.774 tors. eta vs tors. theta energy: -87.315 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: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1013.484789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.484789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.125960 (E_RNA) where: Base-Base interactions energy: -709.121 where: short stacking energy: -317.037 Base-Backbone interact. energy: -1.558 local terms energy: -304.446679 where: bonds (distance) C4'-P energy: -63.136 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -58.971 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -93.551 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: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -965.198431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.198431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.738847 (E_RNA) where: Base-Base interactions energy: -685.687 where: short stacking energy: -298.960 Base-Backbone interact. energy: -1.022 local terms energy: -281.029284 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -72.222 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -91.694 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1341.098043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.098043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.545894 (E_RNA) where: Base-Base interactions energy: -944.086 where: short stacking energy: -384.288 Base-Backbone interact. energy: -1.879 local terms energy: -395.581014 where: bonds (distance) C4'-P energy: -74.890 bonds (distance) P-C4' energy: -73.385 flat angles C4'-P-C4' energy: -79.438 flat angles P-C4'-P energy: -56.273 tors. eta vs tors. theta energy: -111.594 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1292.465389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.465389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.719603 (E_RNA) where: Base-Base interactions energy: -911.737 where: short stacking energy: -369.558 Base-Backbone interact. energy: -2.935 local terms energy: -378.047265 where: bonds (distance) C4'-P energy: -60.764 bonds (distance) P-C4' energy: -74.701 flat angles C4'-P-C4' energy: -79.194 flat angles P-C4'-P energy: -53.735 tors. eta vs tors. theta energy: -109.653 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1258.160792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.160792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.432390 (E_RNA) where: Base-Base interactions energy: -878.535 where: short stacking energy: -374.815 Base-Backbone interact. energy: 0.906 local terms energy: -381.803590 where: bonds (distance) C4'-P energy: -70.375 bonds (distance) P-C4' energy: -63.405 flat angles C4'-P-C4' energy: -78.630 flat angles P-C4'-P energy: -52.690 tors. eta vs tors. theta energy: -116.704 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: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1233.069408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.069408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.144031 (E_RNA) where: Base-Base interactions energy: -860.817 where: short stacking energy: -353.766 Base-Backbone interact. energy: -0.643 local terms energy: -372.684344 where: bonds (distance) C4'-P energy: -60.521 bonds (distance) P-C4' energy: -67.589 flat angles C4'-P-C4' energy: -79.429 flat angles P-C4'-P energy: -49.196 tors. eta vs tors. theta energy: -115.949 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1214.011960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.011960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.585744 (E_RNA) where: Base-Base interactions energy: -834.989 where: short stacking energy: -366.822 Base-Backbone interact. energy: 0.084 local terms energy: -380.681183 where: bonds (distance) C4'-P energy: -74.684 bonds (distance) P-C4' energy: -60.365 flat angles C4'-P-C4' energy: -75.129 flat angles P-C4'-P energy: -54.622 tors. eta vs tors. theta energy: -115.882 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: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1171.909322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.909322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.149276 (E_RNA) where: Base-Base interactions energy: -815.095 where: short stacking energy: -346.762 Base-Backbone interact. energy: -0.743 local terms energy: -357.312134 where: bonds (distance) C4'-P energy: -63.800 bonds (distance) P-C4' energy: -64.331 flat angles C4'-P-C4' energy: -68.317 flat angles P-C4'-P energy: -51.086 tors. eta vs tors. theta energy: -109.777 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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1022.790542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.790542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.021250 (E_RNA) where: Base-Base interactions energy: -714.116 where: short stacking energy: -315.409 Base-Backbone interact. energy: -2.708 local terms energy: -307.197145 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -65.697 flat angles C4'-P-C4' energy: -70.955 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -79.318 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1042.266961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.266961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.121785 (E_RNA) where: Base-Base interactions energy: -733.271 where: short stacking energy: -300.617 Base-Backbone interact. energy: -3.305 local terms energy: -306.545222 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -68.400 flat angles P-C4'-P energy: -49.295 tors. eta vs tors. theta energy: -88.445 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: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1012.925452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.925452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.975003 (E_RNA) where: Base-Base interactions energy: -704.574 where: short stacking energy: -276.681 Base-Backbone interact. energy: -0.647 local terms energy: -308.754752 where: bonds (distance) C4'-P energy: -54.584 bonds (distance) P-C4' energy: -61.478 flat angles C4'-P-C4' energy: -69.411 flat angles P-C4'-P energy: -42.330 tors. eta vs tors. theta energy: -80.952 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -989.493626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.493626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.324518 (E_RNA) where: Base-Base interactions energy: -682.505 where: short stacking energy: -269.485 Base-Backbone interact. energy: 1.181 local terms energy: -311.000008 where: bonds (distance) C4'-P energy: -68.730 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -65.130 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -74.593 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: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1348.965305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.965305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.616779 (E_RNA) where: Base-Base interactions energy: -955.427 where: short stacking energy: -387.218 Base-Backbone interact. energy: -1.933 local terms energy: -392.256830 where: bonds (distance) C4'-P energy: -65.805 bonds (distance) P-C4' energy: -72.687 flat angles C4'-P-C4' energy: -82.493 flat angles P-C4'-P energy: -54.260 tors. eta vs tors. theta energy: -117.012 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1296.764278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.764278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.253902 (E_RNA) where: Base-Base interactions energy: -901.991 where: short stacking energy: -383.709 Base-Backbone interact. energy: -0.139 local terms energy: -395.123412 where: bonds (distance) C4'-P energy: -64.387 bonds (distance) P-C4' energy: -60.913 flat angles C4'-P-C4' energy: -79.540 flat angles P-C4'-P energy: -63.338 tors. eta vs tors. theta energy: -126.946 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: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1256.319521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.319521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.972903 (E_RNA) where: Base-Base interactions energy: -875.509 where: short stacking energy: -363.256 Base-Backbone interact. energy: -0.736 local terms energy: -380.728715 where: bonds (distance) C4'-P energy: -63.201 bonds (distance) P-C4' energy: -78.173 flat angles C4'-P-C4' energy: -75.737 flat angles P-C4'-P energy: -48.301 tors. eta vs tors. theta energy: -115.316 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1196.968484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.968484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.917959 (E_RNA) where: Base-Base interactions energy: -841.523 where: short stacking energy: -347.787 Base-Backbone interact. energy: -0.900 local terms energy: -355.494787 where: bonds (distance) C4'-P energy: -66.187 bonds (distance) P-C4' energy: -63.062 flat angles C4'-P-C4' energy: -75.739 flat angles P-C4'-P energy: -46.520 tors. eta vs tors. theta energy: -103.987 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1245.026612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.026612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.272923 (E_RNA) where: Base-Base interactions energy: -898.666 where: short stacking energy: -376.456 Base-Backbone interact. energy: -1.280 local terms energy: -346.326923 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -73.108 flat angles P-C4'-P energy: -47.334 tors. eta vs tors. theta energy: -114.263 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1166.135210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.135210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.081543 (E_RNA) where: Base-Base interactions energy: -818.085 where: short stacking energy: -344.635 Base-Backbone interact. energy: 0.764 local terms energy: -349.760692 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -63.665 flat angles C4'-P-C4' energy: -72.500 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -108.539 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1038.892642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.892642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.278766 (E_RNA) where: Base-Base interactions energy: -735.923 where: short stacking energy: -297.128 Base-Backbone interact. energy: -1.458 local terms energy: -302.898026 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -69.987 flat angles P-C4'-P energy: -52.226 tors. eta vs tors. theta energy: -76.823 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: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1002.263066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.263066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.159983 (E_RNA) where: Base-Base interactions energy: -700.455 where: short stacking energy: -301.178 Base-Backbone interact. energy: -1.242 local terms energy: -302.463736 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -80.485 flat angles P-C4'-P energy: -47.846 tors. eta vs tors. theta energy: -90.365 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: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -992.157496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.157496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.259715 (E_RNA) where: Base-Base interactions energy: -684.914 where: short stacking energy: -268.131 Base-Backbone interact. energy: -1.952 local terms energy: -309.394351 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -61.429 flat angles C4'-P-C4' energy: -69.425 flat angles P-C4'-P energy: -48.313 tors. eta vs tors. theta energy: -78.958 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -989.076132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.076132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.241320 (E_RNA) where: Base-Base interactions energy: -707.084 where: short stacking energy: -284.750 Base-Backbone interact. energy: -1.017 local terms energy: -282.140646 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -89.069 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: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1352.950540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.950540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.373024 (E_RNA) where: Base-Base interactions energy: -958.004 where: short stacking energy: -375.248 Base-Backbone interact. energy: -1.280 local terms energy: -395.089662 where: bonds (distance) C4'-P energy: -68.925 bonds (distance) P-C4' energy: -76.224 flat angles C4'-P-C4' energy: -82.047 flat angles P-C4'-P energy: -53.708 tors. eta vs tors. theta energy: -114.185 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: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1299.018962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.018962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.595961 (E_RNA) where: Base-Base interactions energy: -916.363 where: short stacking energy: -398.529 Base-Backbone interact. energy: -1.450 local terms energy: -381.783172 where: bonds (distance) C4'-P energy: -65.846 bonds (distance) P-C4' energy: -61.224 flat angles C4'-P-C4' energy: -77.377 flat angles P-C4'-P energy: -58.267 tors. eta vs tors. theta energy: -119.068 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1260.641945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.641945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.654127 (E_RNA) where: Base-Base interactions energy: -885.345 where: short stacking energy: -363.044 Base-Backbone interact. energy: -0.400 local terms energy: -375.908327 where: bonds (distance) C4'-P energy: -70.130 bonds (distance) P-C4' energy: -66.741 flat angles C4'-P-C4' energy: -77.921 flat angles P-C4'-P energy: -49.017 tors. eta vs tors. theta energy: -112.099 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: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1223.586002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.586002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.717528 (E_RNA) where: Base-Base interactions energy: -855.816 where: short stacking energy: -336.894 Base-Backbone interact. energy: -0.489 local terms energy: -368.412110 where: bonds (distance) C4'-P energy: -62.857 bonds (distance) P-C4' energy: -72.796 flat angles C4'-P-C4' energy: -81.037 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -108.321 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1255.657171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.657171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.945555 (E_RNA) where: Base-Base interactions energy: -885.893 where: short stacking energy: -370.271 Base-Backbone interact. energy: -3.171 local terms energy: -367.881151 where: bonds (distance) C4'-P energy: -63.036 bonds (distance) P-C4' energy: -66.253 flat angles C4'-P-C4' energy: -82.637 flat angles P-C4'-P energy: -47.318 tors. eta vs tors. theta energy: -108.637 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1169.448802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.448802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.020781 (E_RNA) where: Base-Base interactions energy: -828.020 where: short stacking energy: -340.341 Base-Backbone interact. energy: -1.495 local terms energy: -340.505876 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -62.051 flat angles C4'-P-C4' energy: -76.480 flat angles P-C4'-P energy: -46.416 tors. eta vs tors. theta energy: -101.426 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1028.820884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.820884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.816686 (E_RNA) where: Base-Base interactions energy: -724.857 where: short stacking energy: -281.955 Base-Backbone interact. energy: -0.736 local terms energy: -305.223344 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -58.760 flat angles C4'-P-C4' energy: -68.811 flat angles P-C4'-P energy: -47.882 tors. eta vs tors. theta energy: -79.921 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: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1011.579211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.579211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.672861 (E_RNA) where: Base-Base interactions energy: -708.564 where: short stacking energy: -296.051 Base-Backbone interact. energy: 0.358 local terms energy: -305.466718 where: bonds (distance) C4'-P energy: -66.734 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -63.572 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -81.783 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: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1012.717378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.717378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.346999 (E_RNA) where: Base-Base interactions energy: -725.201 where: short stacking energy: -297.450 Base-Backbone interact. energy: -1.429 local terms energy: -287.717081 where: bonds (distance) C4'-P energy: -58.974 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -45.405 tors. eta vs tors. theta energy: -83.113 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: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -950.649951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.649951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.434326 (E_RNA) where: Base-Base interactions energy: -669.893 where: short stacking energy: -282.825 Base-Backbone interact. energy: -0.556 local terms energy: -282.984903 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -47.279 tors. eta vs tors. theta energy: -82.284 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1346.431573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.431573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.158447 (E_RNA) where: Base-Base interactions energy: -974.842 where: short stacking energy: -390.800 Base-Backbone interact. energy: -2.026 local terms energy: -370.290020 where: bonds (distance) C4'-P energy: -65.960 bonds (distance) P-C4' energy: -59.438 flat angles C4'-P-C4' energy: -76.281 flat angles P-C4'-P energy: -54.553 tors. eta vs tors. theta energy: -114.058 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1278.631678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.631678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.262090 (E_RNA) where: Base-Base interactions energy: -894.138 where: short stacking energy: -384.641 Base-Backbone interact. energy: 2.259 local terms energy: -387.383327 where: bonds (distance) C4'-P energy: -74.032 bonds (distance) P-C4' energy: -68.579 flat angles C4'-P-C4' energy: -79.018 flat angles P-C4'-P energy: -52.100 tors. eta vs tors. theta energy: -113.653 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1259.894408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.894408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.389541 (E_RNA) where: Base-Base interactions energy: -869.622 where: short stacking energy: -372.217 Base-Backbone interact. energy: -2.488 local terms energy: -389.279532 where: bonds (distance) C4'-P energy: -71.133 bonds (distance) P-C4' energy: -72.335 flat angles C4'-P-C4' energy: -77.840 flat angles P-C4'-P energy: -53.366 tors. eta vs tors. theta energy: -114.606 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: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1231.289887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.289887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.814410 (E_RNA) where: Base-Base interactions energy: -869.843 where: short stacking energy: -350.039 Base-Backbone interact. energy: 0.242 local terms energy: -362.212528 where: bonds (distance) C4'-P energy: -66.961 bonds (distance) P-C4' energy: -61.115 flat angles C4'-P-C4' energy: -79.905 flat angles P-C4'-P energy: -56.039 tors. eta vs tors. theta energy: -98.193 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1212.263883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.263883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.622894 (E_RNA) where: Base-Base interactions energy: -863.353 where: short stacking energy: -354.507 Base-Backbone interact. energy: -0.464 local terms energy: -349.805303 where: bonds (distance) C4'-P energy: -59.148 bonds (distance) P-C4' energy: -57.877 flat angles C4'-P-C4' energy: -69.633 flat angles P-C4'-P energy: -51.685 tors. eta vs tors. theta energy: -111.463 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1176.752750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.752750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.084886 (E_RNA) where: Base-Base interactions energy: -837.640 where: short stacking energy: -353.500 Base-Backbone interact. energy: -0.674 local terms energy: -339.771013 where: bonds (distance) C4'-P energy: -58.862 bonds (distance) P-C4' energy: -59.246 flat angles C4'-P-C4' energy: -69.762 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -105.668 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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1047.061178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.061178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.418979 (E_RNA) where: Base-Base interactions energy: -716.164 where: short stacking energy: -306.970 Base-Backbone interact. energy: -1.076 local terms energy: -331.178972 where: bonds (distance) C4'-P energy: -65.505 bonds (distance) P-C4' energy: -61.226 flat angles C4'-P-C4' energy: -78.313 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -88.198 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1006.379750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.379750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.068558 (E_RNA) where: Base-Base interactions energy: -700.258 where: short stacking energy: -286.919 Base-Backbone interact. energy: -0.402 local terms energy: -307.409012 where: bonds (distance) C4'-P energy: -65.804 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -65.333 flat angles P-C4'-P energy: -44.121 tors. eta vs tors. theta energy: -81.749 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: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -998.441488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.441488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.512622 (E_RNA) where: Base-Base interactions energy: -705.156 where: short stacking energy: -313.063 Base-Backbone interact. energy: -1.169 local terms energy: -293.187648 where: bonds (distance) C4'-P energy: -57.900 bonds (distance) P-C4' energy: -60.780 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -83.429 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: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -949.443051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.443051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.567127 (E_RNA) where: Base-Base interactions energy: -673.300 where: short stacking energy: -285.539 Base-Backbone interact. energy: 0.099 local terms energy: -277.366143 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -65.731 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -73.685 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1304.157030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.157030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.621880 (E_RNA) where: Base-Base interactions energy: -930.295 where: short stacking energy: -385.703 Base-Backbone interact. energy: 0.384 local terms energy: -375.710786 where: bonds (distance) C4'-P energy: -71.001 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -78.507 flat angles P-C4'-P energy: -55.480 tors. eta vs tors. theta energy: -112.765 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1338.352179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.352179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.108627 (E_RNA) where: Base-Base interactions energy: -941.038 where: short stacking energy: -384.128 Base-Backbone interact. energy: -1.636 local terms energy: -397.434759 where: bonds (distance) C4'-P energy: -75.189 bonds (distance) P-C4' energy: -67.904 flat angles C4'-P-C4' energy: -85.565 flat angles P-C4'-P energy: -55.127 tors. eta vs tors. theta energy: -113.649 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: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1272.735139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.735139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.201362 (E_RNA) where: Base-Base interactions energy: -904.354 where: short stacking energy: -377.104 Base-Backbone interact. energy: -0.983 local terms energy: -368.864412 where: bonds (distance) C4'-P energy: -65.954 bonds (distance) P-C4' energy: -64.724 flat angles C4'-P-C4' energy: -81.102 flat angles P-C4'-P energy: -47.825 tors. eta vs tors. theta energy: -109.260 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1221.707610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.707610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.084889 (E_RNA) where: Base-Base interactions energy: -850.356 where: short stacking energy: -362.625 Base-Backbone interact. energy: -3.141 local terms energy: -368.587609 where: bonds (distance) C4'-P energy: -66.526 bonds (distance) P-C4' energy: -63.165 flat angles C4'-P-C4' energy: -77.756 flat angles P-C4'-P energy: -56.945 tors. eta vs tors. theta energy: -104.196 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1226.849427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.849427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.864587 (E_RNA) where: Base-Base interactions energy: -866.498 where: short stacking energy: -355.376 Base-Backbone interact. energy: -1.789 local terms energy: -359.577556 where: bonds (distance) C4'-P energy: -65.011 bonds (distance) P-C4' energy: -64.750 flat angles C4'-P-C4' energy: -76.032 flat angles P-C4'-P energy: -52.515 tors. eta vs tors. theta energy: -101.270 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1174.417000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.417000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.011636 (E_RNA) where: Base-Base interactions energy: -818.498 where: short stacking energy: -343.473 Base-Backbone interact. energy: -1.416 local terms energy: -355.097623 where: bonds (distance) C4'-P energy: -55.326 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -83.808 flat angles P-C4'-P energy: -52.464 tors. eta vs tors. theta energy: -109.495 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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1039.580824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.580824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.989242 (E_RNA) where: Base-Base interactions energy: -710.654 where: short stacking energy: -294.224 Base-Backbone interact. energy: -0.742 local terms energy: -329.593214 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -61.217 flat angles C4'-P-C4' energy: -71.971 flat angles P-C4'-P energy: -53.249 tors. eta vs tors. theta energy: -91.152 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: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1000.175967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.175967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.714053 (E_RNA) where: Base-Base interactions energy: -700.918 where: short stacking energy: -298.013 Base-Backbone interact. energy: 0.130 local terms energy: -300.925874 where: bonds (distance) C4'-P energy: -56.809 bonds (distance) P-C4' energy: -65.027 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -74.315 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: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -972.198459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.198459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.155502 (E_RNA) where: Base-Base interactions energy: -660.733 where: short stacking energy: -272.082 Base-Backbone interact. energy: -0.776 local terms energy: -311.646155 where: bonds (distance) C4'-P energy: -56.472 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -68.180 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -82.790 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -995.876047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.876047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.862623 (E_RNA) where: Base-Base interactions energy: -690.486 where: short stacking energy: -263.973 Base-Backbone interact. energy: -1.316 local terms energy: -305.059919 where: bonds (distance) C4'-P energy: -63.185 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -71.243 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -73.161 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: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1291.601600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.601600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.870989 (E_RNA) where: Base-Base interactions energy: -891.736 where: short stacking energy: -380.199 Base-Backbone interact. energy: -1.311 local terms energy: -398.824183 where: bonds (distance) C4'-P energy: -78.381 bonds (distance) P-C4' energy: -67.130 flat angles C4'-P-C4' energy: -82.160 flat angles P-C4'-P energy: -55.583 tors. eta vs tors. theta energy: -115.569 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: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1346.749633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.749633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.130404 (E_RNA) where: Base-Base interactions energy: -946.226 where: short stacking energy: -379.121 Base-Backbone interact. energy: -1.616 local terms energy: -400.288868 where: bonds (distance) C4'-P energy: -71.485 bonds (distance) P-C4' energy: -77.150 flat angles C4'-P-C4' energy: -78.055 flat angles P-C4'-P energy: -57.023 tors. eta vs tors. theta energy: -116.575 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1252.973648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.973648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.965714 (E_RNA) where: Base-Base interactions energy: -869.362 where: short stacking energy: -367.519 Base-Backbone interact. energy: -0.385 local terms energy: -384.219238 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -68.953 flat angles C4'-P-C4' energy: -80.598 flat angles P-C4'-P energy: -58.941 tors. eta vs tors. theta energy: -112.940 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1221.425812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.425812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.027603 (E_RNA) where: Base-Base interactions energy: -858.084 where: short stacking energy: -353.033 Base-Backbone interact. energy: -1.522 local terms energy: -362.421049 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -65.048 flat angles C4'-P-C4' energy: -81.937 flat angles P-C4'-P energy: -48.574 tors. eta vs tors. theta energy: -110.826 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1189.637165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.637165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.583285 (E_RNA) where: Base-Base interactions energy: -837.757 where: short stacking energy: -338.070 Base-Backbone interact. energy: -1.198 local terms energy: -351.628207 where: bonds (distance) C4'-P energy: -59.742 bonds (distance) P-C4' energy: -67.178 flat angles C4'-P-C4' energy: -80.205 flat angles P-C4'-P energy: -49.426 tors. eta vs tors. theta energy: -95.078 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1179.508365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.508365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.884967 (E_RNA) where: Base-Base interactions energy: -826.505 where: short stacking energy: -343.818 Base-Backbone interact. energy: -2.170 local terms energy: -352.209959 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -61.604 flat angles C4'-P-C4' energy: -68.526 flat angles P-C4'-P energy: -47.640 tors. eta vs tors. theta energy: -110.664 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: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1038.849957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.849957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.690930 (E_RNA) where: Base-Base interactions energy: -723.179 where: short stacking energy: -313.574 Base-Backbone interact. energy: -0.834 local terms energy: -315.678776 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -75.192 flat angles P-C4'-P energy: -45.287 tors. eta vs tors. theta energy: -90.583 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: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -990.528217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.528217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.234995 (E_RNA) where: Base-Base interactions energy: -688.484 where: short stacking energy: -284.505 Base-Backbone interact. energy: 0.583 local terms energy: -304.333646 where: bonds (distance) C4'-P energy: -57.484 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -52.834 tors. eta vs tors. theta energy: -80.758 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: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -966.686087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.686087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.189644 (E_RNA) where: Base-Base interactions energy: -679.816 where: short stacking energy: -282.066 Base-Backbone interact. energy: -0.847 local terms energy: -287.525957 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -79.195 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: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -988.215986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.215986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.606713 (E_RNA) where: Base-Base interactions energy: -713.017 where: short stacking energy: -311.202 Base-Backbone interact. energy: -0.252 local terms energy: -276.338064 where: bonds (distance) C4'-P energy: -60.591 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -65.031 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -79.134 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: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1334.298783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.298783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.291901 (E_RNA) where: Base-Base interactions energy: -947.243 where: short stacking energy: -376.897 Base-Backbone interact. energy: -1.012 local terms energy: -387.037058 where: bonds (distance) C4'-P energy: -76.554 bonds (distance) P-C4' energy: -72.180 flat angles C4'-P-C4' energy: -79.245 flat angles P-C4'-P energy: -50.434 tors. eta vs tors. theta energy: -108.624 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1294.447140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.447140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.331358 (E_RNA) where: Base-Base interactions energy: -894.581 where: short stacking energy: -367.293 Base-Backbone interact. energy: -0.536 local terms energy: -400.214685 where: bonds (distance) C4'-P energy: -64.609 bonds (distance) P-C4' energy: -80.892 flat angles C4'-P-C4' energy: -81.356 flat angles P-C4'-P energy: -56.718 tors. eta vs tors. theta energy: -116.640 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: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1249.113010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.113010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.363173 (E_RNA) where: Base-Base interactions energy: -897.709 where: short stacking energy: -359.037 Base-Backbone interact. energy: 0.208 local terms energy: -352.862432 where: bonds (distance) C4'-P energy: -64.189 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -78.133 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -107.568 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1216.232597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.232597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.618780 (E_RNA) where: Base-Base interactions energy: -858.870 where: short stacking energy: -349.848 Base-Backbone interact. energy: -2.711 local terms energy: -355.038022 where: bonds (distance) C4'-P energy: -60.479 bonds (distance) P-C4' energy: -67.260 flat angles C4'-P-C4' energy: -73.969 flat angles P-C4'-P energy: -51.623 tors. eta vs tors. theta energy: -101.707 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1197.766329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.766329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.676060 (E_RNA) where: Base-Base interactions energy: -839.343 where: short stacking energy: -361.712 Base-Backbone interact. energy: -0.483 local terms energy: -358.849992 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -76.429 flat angles P-C4'-P energy: -56.552 tors. eta vs tors. theta energy: -107.185 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1186.079828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.079828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.899883 (E_RNA) where: Base-Base interactions energy: -823.305 where: short stacking energy: -363.034 Base-Backbone interact. energy: 1.993 local terms energy: -365.588084 where: bonds (distance) C4'-P energy: -61.552 bonds (distance) P-C4' energy: -62.185 flat angles C4'-P-C4' energy: -77.945 flat angles P-C4'-P energy: -51.395 tors. eta vs tors. theta energy: -112.511 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -997.913981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.913981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.600930 (E_RNA) where: Base-Base interactions energy: -699.026 where: short stacking energy: -299.121 Base-Backbone interact. energy: 1.967 local terms energy: -301.542073 where: bonds (distance) C4'-P energy: -62.182 bonds (distance) P-C4' energy: -57.021 flat angles C4'-P-C4' energy: -77.725 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -73.234 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1007.814994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.814994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.014866 (E_RNA) where: Base-Base interactions energy: -705.081 where: short stacking energy: -310.066 Base-Backbone interact. energy: 1.106 local terms energy: -306.039750 where: bonds (distance) C4'-P energy: -56.684 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -87.724 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: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -959.791884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.791884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.963602 (E_RNA) where: Base-Base interactions energy: -681.930 where: short stacking energy: -274.189 Base-Backbone interact. energy: -1.073 local terms energy: -277.960728 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -76.511 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: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -967.971081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.971081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.272768 (E_RNA) where: Base-Base interactions energy: -692.442 where: short stacking energy: -289.224 Base-Backbone interact. energy: -0.785 local terms energy: -276.046315 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -53.966 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -79.627 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: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1330.208501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.208501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.104151 (E_RNA) where: Base-Base interactions energy: -945.236 where: short stacking energy: -377.055 Base-Backbone interact. energy: -0.748 local terms energy: -385.120186 where: bonds (distance) C4'-P energy: -68.941 bonds (distance) P-C4' energy: -72.825 flat angles C4'-P-C4' energy: -80.877 flat angles P-C4'-P energy: -56.137 tors. eta vs tors. theta energy: -106.340 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: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1277.580280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.580280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.146280 (E_RNA) where: Base-Base interactions energy: -885.132 where: short stacking energy: -372.301 Base-Backbone interact. energy: -0.341 local terms energy: -393.673735 where: bonds (distance) C4'-P energy: -72.358 bonds (distance) P-C4' energy: -67.559 flat angles C4'-P-C4' energy: -81.585 flat angles P-C4'-P energy: -52.768 tors. eta vs tors. theta energy: -119.404 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: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1268.409143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.409143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.808347 (E_RNA) where: Base-Base interactions energy: -895.623 where: short stacking energy: -370.252 Base-Backbone interact. energy: -0.501 local terms energy: -372.683905 where: bonds (distance) C4'-P energy: -66.210 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -84.574 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -121.139 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1238.072874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.072874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.195614 (E_RNA) where: Base-Base interactions energy: -866.646 where: short stacking energy: -379.311 Base-Backbone interact. energy: -1.429 local terms energy: -371.121053 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -76.465 flat angles C4'-P-C4' energy: -78.023 flat angles P-C4'-P energy: -51.287 tors. eta vs tors. theta energy: -113.067 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: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1209.432332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.432332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.733512 (E_RNA) where: Base-Base interactions energy: -852.549 where: short stacking energy: -355.190 Base-Backbone interact. energy: 1.318 local terms energy: -359.503034 where: bonds (distance) C4'-P energy: -61.175 bonds (distance) P-C4' energy: -61.146 flat angles C4'-P-C4' energy: -72.105 flat angles P-C4'-P energy: -55.707 tors. eta vs tors. theta energy: -109.371 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: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1170.670848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.670848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.454468 (E_RNA) where: Base-Base interactions energy: -822.604 where: short stacking energy: -342.693 Base-Backbone interact. energy: -1.399 local terms energy: -347.451645 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -60.098 flat angles C4'-P-C4' energy: -81.655 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -110.706 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: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1009.560876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.560876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.296670 (E_RNA) where: Base-Base interactions energy: -695.298 where: short stacking energy: -295.539 Base-Backbone interact. energy: -1.916 local terms energy: -313.082677 where: bonds (distance) C4'-P energy: -67.466 bonds (distance) P-C4' energy: -58.255 flat angles C4'-P-C4' energy: -68.079 flat angles P-C4'-P energy: -43.185 tors. eta vs tors. theta energy: -76.097 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: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1009.497685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.497685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.337630 (E_RNA) where: Base-Base interactions energy: -699.686 where: short stacking energy: -297.985 Base-Backbone interact. energy: 1.202 local terms energy: -311.853766 where: bonds (distance) C4'-P energy: -56.693 bonds (distance) P-C4' energy: -57.739 flat angles C4'-P-C4' energy: -67.025 flat angles P-C4'-P energy: -44.447 tors. eta vs tors. theta energy: -85.948 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1009.887128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.887128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.475630 (E_RNA) where: Base-Base interactions energy: -694.526 where: short stacking energy: -299.325 Base-Backbone interact. energy: 1.361 local terms energy: -318.310208 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -62.190 flat angles C4'-P-C4' energy: -75.647 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -90.474 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: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -985.842143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.842143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.524604 (E_RNA) where: Base-Base interactions energy: -670.388 where: short stacking energy: -281.982 Base-Backbone interact. energy: -1.009 local terms energy: -315.128051 where: bonds (distance) C4'-P energy: -57.043 bonds (distance) P-C4' energy: -64.889 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -86.597 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: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1324.719924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.719924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.054625 (E_RNA) where: Base-Base interactions energy: -925.127 where: short stacking energy: -390.217 Base-Backbone interact. energy: -0.603 local terms energy: -399.324457 where: bonds (distance) C4'-P energy: -73.310 bonds (distance) P-C4' energy: -72.667 flat angles C4'-P-C4' energy: -79.406 flat angles P-C4'-P energy: -57.236 tors. eta vs tors. theta energy: -116.706 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1261.442562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.442562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.776313 (E_RNA) where: Base-Base interactions energy: -887.706 where: short stacking energy: -367.255 Base-Backbone interact. energy: -0.090 local terms energy: -375.980523 where: bonds (distance) C4'-P energy: -67.635 bonds (distance) P-C4' energy: -75.981 flat angles C4'-P-C4' energy: -80.588 flat angles P-C4'-P energy: -49.233 tors. eta vs tors. theta energy: -102.544 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: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1256.940758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.940758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.458197 (E_RNA) where: Base-Base interactions energy: -871.178 where: short stacking energy: -367.595 Base-Backbone interact. energy: -0.852 local terms energy: -385.428183 where: bonds (distance) C4'-P energy: -67.350 bonds (distance) P-C4' energy: -61.830 flat angles C4'-P-C4' energy: -83.119 flat angles P-C4'-P energy: -55.619 tors. eta vs tors. theta energy: -117.510 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1239.877727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.877727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.430157 (E_RNA) where: Base-Base interactions energy: -861.269 where: short stacking energy: -349.682 Base-Backbone interact. energy: -1.804 local terms energy: -377.356852 where: bonds (distance) C4'-P energy: -62.220 bonds (distance) P-C4' energy: -76.163 flat angles C4'-P-C4' energy: -73.360 flat angles P-C4'-P energy: -56.405 tors. eta vs tors. theta energy: -109.209 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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1203.422831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.422831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.027528 (E_RNA) where: Base-Base interactions energy: -830.673 where: short stacking energy: -347.324 Base-Backbone interact. energy: -1.237 local terms energy: -372.117789 where: bonds (distance) C4'-P energy: -62.196 bonds (distance) P-C4' energy: -69.513 flat angles C4'-P-C4' energy: -80.588 flat angles P-C4'-P energy: -51.432 tors. eta vs tors. theta energy: -108.388 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1125.834145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.834145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.642875 (E_RNA) where: Base-Base interactions energy: -796.685 where: short stacking energy: -334.186 Base-Backbone interact. energy: 1.281 local terms energy: -331.238962 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -66.638 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -44.556 tors. eta vs tors. theta energy: -101.673 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: 174 Temperature: 1.200000 Total energy: -1064.244493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.244493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.968123 (E_RNA) where: Base-Base interactions energy: -735.122 where: short stacking energy: -304.898 Base-Backbone interact. energy: -0.756 local terms energy: -329.089310 where: bonds (distance) C4'-P energy: -68.357 bonds (distance) P-C4' energy: -60.621 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -93.300 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1004.080735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.080735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.525068 (E_RNA) where: Base-Base interactions energy: -695.436 where: short stacking energy: -287.982 Base-Backbone interact. energy: 1.131 local terms energy: -310.220548 where: bonds (distance) C4'-P energy: -63.419 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -69.549 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -82.654 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: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1017.222328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.222328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.169223 (E_RNA) where: Base-Base interactions energy: -711.857 where: short stacking energy: -289.003 Base-Backbone interact. energy: -0.184 local terms energy: -308.127711 where: bonds (distance) C4'-P energy: -60.691 bonds (distance) P-C4' energy: -65.285 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -46.640 tors. eta vs tors. theta energy: -82.177 Dist. restrs. and SS energy: 2.947 (S_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: -1004.633127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.633127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.435953 (E_RNA) where: Base-Base interactions energy: -717.103 where: short stacking energy: -320.932 Base-Backbone interact. energy: 0.065 local terms energy: -288.398466 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -53.971 flat angles C4'-P-C4' energy: -77.719 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -79.699 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: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1350.586188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.586188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.373666 (E_RNA) where: Base-Base interactions energy: -960.662 where: short stacking energy: -375.652 Base-Backbone interact. energy: -0.098 local terms energy: -390.613281 where: bonds (distance) C4'-P energy: -75.813 bonds (distance) P-C4' energy: -63.848 flat angles C4'-P-C4' energy: -83.789 flat angles P-C4'-P energy: -58.139 tors. eta vs tors. theta energy: -109.023 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1281.903038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.903038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.838733 (E_RNA) where: Base-Base interactions energy: -881.972 where: short stacking energy: -377.693 Base-Backbone interact. energy: -0.827 local terms energy: -401.039882 where: bonds (distance) C4'-P energy: -73.458 bonds (distance) P-C4' energy: -72.781 flat angles C4'-P-C4' energy: -86.717 flat angles P-C4'-P energy: -52.620 tors. eta vs tors. theta energy: -115.463 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: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1273.453736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.453736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.493418 (E_RNA) where: Base-Base interactions energy: -896.172 where: short stacking energy: -355.307 Base-Backbone interact. energy: -1.505 local terms energy: -376.816870 where: bonds (distance) C4'-P energy: -74.858 bonds (distance) P-C4' energy: -60.799 flat angles C4'-P-C4' energy: -86.291 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -110.928 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: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1236.385968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.385968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.400585 (E_RNA) where: Base-Base interactions energy: -866.418 where: short stacking energy: -372.749 Base-Backbone interact. energy: -0.949 local terms energy: -370.033950 where: bonds (distance) C4'-P energy: -65.949 bonds (distance) P-C4' energy: -68.209 flat angles C4'-P-C4' energy: -73.399 flat angles P-C4'-P energy: -47.883 tors. eta vs tors. theta energy: -114.594 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1192.016912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.016912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.073073 (E_RNA) where: Base-Base interactions energy: -841.577 where: short stacking energy: -340.991 Base-Backbone interact. energy: -1.387 local terms energy: -350.108844 where: bonds (distance) C4'-P energy: -61.250 bonds (distance) P-C4' energy: -65.428 flat angles C4'-P-C4' energy: -73.567 flat angles P-C4'-P energy: -50.168 tors. eta vs tors. theta energy: -99.696 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: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1129.418551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.418551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.246595 (E_RNA) where: Base-Base interactions energy: -796.811 where: short stacking energy: -343.424 Base-Backbone interact. energy: 4.464 local terms energy: -337.900404 where: bonds (distance) C4'-P energy: -55.281 bonds (distance) P-C4' energy: -61.069 flat angles C4'-P-C4' energy: -73.039 flat angles P-C4'-P energy: -53.859 tors. eta vs tors. theta energy: -94.653 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: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1058.299300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.299300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.382443 (E_RNA) where: Base-Base interactions energy: -735.713 where: short stacking energy: -310.271 Base-Backbone interact. energy: -1.215 local terms energy: -323.454999 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -67.513 flat angles C4'-P-C4' energy: -66.724 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -85.311 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: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1000.518965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.518965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.356316 (E_RNA) where: Base-Base interactions energy: -676.966 where: short stacking energy: -278.532 Base-Backbone interact. energy: 0.434 local terms energy: -324.824010 where: bonds (distance) C4'-P energy: -65.311 bonds (distance) P-C4' energy: -52.279 flat angles C4'-P-C4' energy: -68.265 flat angles P-C4'-P energy: -48.480 tors. eta vs tors. theta energy: -90.490 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1018.828247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.828247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.789497 (E_RNA) where: Base-Base interactions energy: -703.573 where: short stacking energy: -305.591 Base-Backbone interact. energy: -0.586 local terms energy: -316.630691 where: bonds (distance) C4'-P energy: -64.870 bonds (distance) P-C4' energy: -57.080 flat angles C4'-P-C4' energy: -69.869 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -82.598 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: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -951.408262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.408262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.903695 (E_RNA) where: Base-Base interactions energy: -677.727 where: short stacking energy: -272.719 Base-Backbone interact. energy: -0.666 local terms energy: -274.510760 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -74.607 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: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1358.583078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.583078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.429447 (E_RNA) where: Base-Base interactions energy: -969.098 where: short stacking energy: -368.951 Base-Backbone interact. energy: -2.908 local terms energy: -387.424113 where: bonds (distance) C4'-P energy: -58.357 bonds (distance) P-C4' energy: -76.314 flat angles C4'-P-C4' energy: -85.807 flat angles P-C4'-P energy: -57.919 tors. eta vs tors. theta energy: -109.026 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1271.452402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.452402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.179109 (E_RNA) where: Base-Base interactions energy: -881.513 where: short stacking energy: -362.695 Base-Backbone interact. energy: -0.823 local terms energy: -390.843321 where: bonds (distance) C4'-P energy: -71.219 bonds (distance) P-C4' energy: -64.228 flat angles C4'-P-C4' energy: -82.614 flat angles P-C4'-P energy: -52.207 tors. eta vs tors. theta energy: -120.575 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1269.631637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.631637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.210244 (E_RNA) where: Base-Base interactions energy: -895.047 where: short stacking energy: -367.474 Base-Backbone interact. energy: -0.006 local terms energy: -375.157311 where: bonds (distance) C4'-P energy: -73.696 bonds (distance) P-C4' energy: -62.387 flat angles C4'-P-C4' energy: -76.016 flat angles P-C4'-P energy: -49.122 tors. eta vs tors. theta energy: -113.936 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1227.765106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.765106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.884906 (E_RNA) where: Base-Base interactions energy: -881.040 where: short stacking energy: -370.434 Base-Backbone interact. energy: -1.640 local terms energy: -346.204702 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -64.247 flat angles C4'-P-C4' energy: -73.026 flat angles P-C4'-P energy: -49.106 tors. eta vs tors. theta energy: -111.702 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: 176 Temperature: 1.100000 Total energy: -1204.175763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.175763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.179063 (E_RNA) where: Base-Base interactions energy: -833.379 where: short stacking energy: -352.825 Base-Backbone interact. energy: -1.442 local terms energy: -370.357551 where: bonds (distance) C4'-P energy: -64.092 bonds (distance) P-C4' energy: -60.366 flat angles C4'-P-C4' energy: -78.578 flat angles P-C4'-P energy: -65.915 tors. eta vs tors. theta energy: -101.406 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: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1163.854469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.854469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.014690 (E_RNA) where: Base-Base interactions energy: -811.217 where: short stacking energy: -352.094 Base-Backbone interact. energy: 1.018 local terms energy: -354.815676 where: bonds (distance) C4'-P energy: -65.599 bonds (distance) P-C4' energy: -59.668 flat angles C4'-P-C4' energy: -76.974 flat angles P-C4'-P energy: -49.560 tors. eta vs tors. theta energy: -103.015 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1085.923961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.923961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.723160 (E_RNA) where: Base-Base interactions energy: -753.834 where: short stacking energy: -312.715 Base-Backbone interact. energy: -0.428 local terms energy: -333.461626 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -60.371 flat angles C4'-P-C4' energy: -77.335 flat angles P-C4'-P energy: -43.341 tors. eta vs tors. theta energy: -95.618 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1078.661937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.661937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.147665 (E_RNA) where: Base-Base interactions energy: -741.078 where: short stacking energy: -308.543 Base-Backbone interact. energy: -0.208 local terms energy: -338.861342 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -77.656 flat angles C4'-P-C4' energy: -61.234 flat angles P-C4'-P energy: -52.109 tors. eta vs tors. theta energy: -101.863 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -997.479898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.479898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.837437 (E_RNA) where: Base-Base interactions energy: -680.837 where: short stacking energy: -290.482 Base-Backbone interact. energy: -0.153 local terms energy: -317.847385 where: bonds (distance) C4'-P energy: -63.941 bonds (distance) P-C4' energy: -62.055 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -95.302 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1015.124512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.124512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.392210 (E_RNA) where: Base-Base interactions energy: -710.468 where: short stacking energy: -293.944 Base-Backbone interact. energy: -0.772 local terms energy: -305.152591 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -62.594 flat angles C4'-P-C4' energy: -73.394 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -82.783 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1353.083815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.083815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.999187 (E_RNA) where: Base-Base interactions energy: -966.472 where: short stacking energy: -385.551 Base-Backbone interact. energy: -1.051 local terms energy: -386.476638 where: bonds (distance) C4'-P energy: -79.870 bonds (distance) P-C4' energy: -69.246 flat angles C4'-P-C4' energy: -79.396 flat angles P-C4'-P energy: -50.282 tors. eta vs tors. theta energy: -107.682 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1293.789638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.789638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.577365 (E_RNA) where: Base-Base interactions energy: -899.350 where: short stacking energy: -390.913 Base-Backbone interact. energy: -1.222 local terms energy: -396.004782 where: bonds (distance) C4'-P energy: -66.977 bonds (distance) P-C4' energy: -70.677 flat angles C4'-P-C4' energy: -85.498 flat angles P-C4'-P energy: -53.118 tors. eta vs tors. theta energy: -119.734 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: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1234.553943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.553943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.197285 (E_RNA) where: Base-Base interactions energy: -860.538 where: short stacking energy: -378.470 Base-Backbone interact. energy: -1.477 local terms energy: -373.182238 where: bonds (distance) C4'-P energy: -64.244 bonds (distance) P-C4' energy: -75.559 flat angles C4'-P-C4' energy: -75.753 flat angles P-C4'-P energy: -50.817 tors. eta vs tors. theta energy: -106.809 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1232.217392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.217392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.664638 (E_RNA) where: Base-Base interactions energy: -856.310 where: short stacking energy: -334.937 Base-Backbone interact. energy: -0.966 local terms energy: -376.388836 where: bonds (distance) C4'-P energy: -66.919 bonds (distance) P-C4' energy: -67.561 flat angles C4'-P-C4' energy: -76.873 flat angles P-C4'-P energy: -53.252 tors. eta vs tors. theta energy: -111.784 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: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1198.726392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.726392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.430313 (E_RNA) where: Base-Base interactions energy: -819.808 where: short stacking energy: -342.237 Base-Backbone interact. energy: -1.371 local terms energy: -378.250950 where: bonds (distance) C4'-P energy: -70.800 bonds (distance) P-C4' energy: -74.068 flat angles C4'-P-C4' energy: -75.915 flat angles P-C4'-P energy: -57.837 tors. eta vs tors. theta energy: -99.631 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1163.591537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.591537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.268758 (E_RNA) where: Base-Base interactions energy: -793.404 where: short stacking energy: -346.462 Base-Backbone interact. energy: -1.086 local terms energy: -369.778808 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -73.649 flat angles C4'-P-C4' energy: -69.048 flat angles P-C4'-P energy: -56.127 tors. eta vs tors. theta energy: -109.825 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1076.029531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.029531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.737092 (E_RNA) where: Base-Base interactions energy: -745.045 where: short stacking energy: -312.817 Base-Backbone interact. energy: -1.016 local terms energy: -331.676493 where: bonds (distance) C4'-P energy: -59.227 bonds (distance) P-C4' energy: -65.172 flat angles C4'-P-C4' energy: -69.789 flat angles P-C4'-P energy: -48.828 tors. eta vs tors. theta energy: -88.661 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: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1019.908242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.908242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.609932 (E_RNA) where: Base-Base interactions energy: -697.717 where: short stacking energy: -287.188 Base-Backbone interact. energy: -1.767 local terms energy: -321.125674 where: bonds (distance) C4'-P energy: -61.450 bonds (distance) P-C4' energy: -63.365 flat angles C4'-P-C4' energy: -66.398 flat angles P-C4'-P energy: -43.468 tors. eta vs tors. theta energy: -86.444 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: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1019.156872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.156872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.887714 (E_RNA) where: Base-Base interactions energy: -710.763 where: short stacking energy: -293.772 Base-Backbone interact. energy: -2.415 local terms energy: -306.710113 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -62.949 flat angles C4'-P-C4' energy: -68.748 flat angles P-C4'-P energy: -44.723 tors. eta vs tors. theta energy: -85.091 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -978.733460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.733460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.526875 (E_RNA) where: Base-Base interactions energy: -684.113 where: short stacking energy: -280.620 Base-Backbone interact. energy: -1.461 local terms energy: -293.952473 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -68.957 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -77.494 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1320.568642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.568642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.685138 (E_RNA) where: Base-Base interactions energy: -931.516 where: short stacking energy: -366.978 Base-Backbone interact. energy: -0.966 local terms energy: -389.203453 where: bonds (distance) C4'-P energy: -77.657 bonds (distance) P-C4' energy: -76.034 flat angles C4'-P-C4' energy: -73.293 flat angles P-C4'-P energy: -53.178 tors. eta vs tors. theta energy: -109.041 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1312.340277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.340277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.621052 (E_RNA) where: Base-Base interactions energy: -929.183 where: short stacking energy: -383.843 Base-Backbone interact. energy: -1.447 local terms energy: -384.991418 where: bonds (distance) C4'-P energy: -63.903 bonds (distance) P-C4' energy: -65.933 flat angles C4'-P-C4' energy: -80.320 flat angles P-C4'-P energy: -55.005 tors. eta vs tors. theta energy: -119.830 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: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1242.029232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.029232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.567842 (E_RNA) where: Base-Base interactions energy: -862.313 where: short stacking energy: -351.166 Base-Backbone interact. energy: -1.812 local terms energy: -378.442591 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -72.125 flat angles C4'-P-C4' energy: -80.625 flat angles P-C4'-P energy: -59.526 tors. eta vs tors. theta energy: -110.325 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1237.497896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.497896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.219775 (E_RNA) where: Base-Base interactions energy: -890.403 where: short stacking energy: -353.159 Base-Backbone interact. energy: -1.019 local terms energy: -346.798137 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -78.383 flat angles P-C4'-P energy: -53.178 tors. eta vs tors. theta energy: -101.226 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: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1196.811550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.811550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.563455 (E_RNA) where: Base-Base interactions energy: -842.920 where: short stacking energy: -355.291 Base-Backbone interact. energy: -1.081 local terms energy: -354.562202 where: bonds (distance) C4'-P energy: -65.661 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -78.273 flat angles P-C4'-P energy: -46.420 tors. eta vs tors. theta energy: -102.568 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1148.255524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.255524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.022338 (E_RNA) where: Base-Base interactions energy: -785.899 where: short stacking energy: -355.388 Base-Backbone interact. energy: -0.219 local terms energy: -362.904711 where: bonds (distance) C4'-P energy: -58.075 bonds (distance) P-C4' energy: -72.823 flat angles C4'-P-C4' energy: -72.799 flat angles P-C4'-P energy: -51.719 tors. eta vs tors. theta energy: -107.489 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1103.599598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.599598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.998139 (E_RNA) where: Base-Base interactions energy: -788.560 where: short stacking energy: -308.940 Base-Backbone interact. energy: -0.308 local terms energy: -316.130736 where: bonds (distance) C4'-P energy: -57.839 bonds (distance) P-C4' energy: -62.796 flat angles C4'-P-C4' energy: -73.371 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -81.591 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: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1007.596206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.596206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.821646 (E_RNA) where: Base-Base interactions energy: -707.005 where: short stacking energy: -291.572 Base-Backbone interact. energy: -1.135 local terms energy: -300.681565 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -59.352 flat angles C4'-P-C4' energy: -66.568 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -87.283 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1034.427110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.427110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.170313 (E_RNA) where: Base-Base interactions energy: -694.377 where: short stacking energy: -291.604 Base-Backbone interact. energy: -1.630 local terms energy: -339.164024 where: bonds (distance) C4'-P energy: -57.504 bonds (distance) P-C4' energy: -67.800 flat angles C4'-P-C4' energy: -82.361 flat angles P-C4'-P energy: -49.510 tors. eta vs tors. theta energy: -81.990 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -971.440996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.440996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.578346 (E_RNA) where: Base-Base interactions energy: -686.106 where: short stacking energy: -278.768 Base-Backbone interact. energy: 0.738 local terms energy: -287.209781 where: bonds (distance) C4'-P energy: -55.617 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -60.708 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -81.570 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: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1330.450146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.450146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.417153 (E_RNA) where: Base-Base interactions energy: -923.215 where: short stacking energy: -375.799 Base-Backbone interact. energy: -2.119 local terms energy: -406.083798 where: bonds (distance) C4'-P energy: -73.642 bonds (distance) P-C4' energy: -83.274 flat angles C4'-P-C4' energy: -75.818 flat angles P-C4'-P energy: -59.861 tors. eta vs tors. theta energy: -113.489 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1318.751168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.751168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.311550 (E_RNA) where: Base-Base interactions energy: -919.183 where: short stacking energy: -395.243 Base-Backbone interact. energy: -2.492 local terms energy: -399.636513 where: bonds (distance) C4'-P energy: -69.283 bonds (distance) P-C4' energy: -68.301 flat angles C4'-P-C4' energy: -82.958 flat angles P-C4'-P energy: -54.101 tors. eta vs tors. theta energy: -124.994 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1243.980130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.980130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.733681 (E_RNA) where: Base-Base interactions energy: -855.492 where: short stacking energy: -372.632 Base-Backbone interact. energy: -1.410 local terms energy: -387.832404 where: bonds (distance) C4'-P energy: -62.176 bonds (distance) P-C4' energy: -66.915 flat angles C4'-P-C4' energy: -82.146 flat angles P-C4'-P energy: -62.499 tors. eta vs tors. theta energy: -114.096 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1238.118842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.118842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.959001 (E_RNA) where: Base-Base interactions energy: -859.545 where: short stacking energy: -375.657 Base-Backbone interact. energy: 1.398 local terms energy: -380.811504 where: bonds (distance) C4'-P energy: -60.183 bonds (distance) P-C4' energy: -70.311 flat angles C4'-P-C4' energy: -81.602 flat angles P-C4'-P energy: -53.843 tors. eta vs tors. theta energy: -114.873 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1203.382822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.382822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.912838 (E_RNA) where: Base-Base interactions energy: -862.488 where: short stacking energy: -353.540 Base-Backbone interact. energy: -1.559 local terms energy: -340.865685 where: bonds (distance) C4'-P energy: -66.276 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -80.023 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -96.736 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: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1163.218648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.218648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.764631 (E_RNA) where: Base-Base interactions energy: -802.895 where: short stacking energy: -362.446 Base-Backbone interact. energy: -2.295 local terms energy: -359.573823 where: bonds (distance) C4'-P energy: -66.035 bonds (distance) P-C4' energy: -62.504 flat angles C4'-P-C4' energy: -74.026 flat angles P-C4'-P energy: -51.363 tors. eta vs tors. theta energy: -105.646 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: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1077.607987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.607987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.264246 (E_RNA) where: Base-Base interactions energy: -753.577 where: short stacking energy: -310.945 Base-Backbone interact. energy: -0.917 local terms energy: -323.769719 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -62.122 flat angles C4'-P-C4' energy: -71.001 flat angles P-C4'-P energy: -53.701 tors. eta vs tors. theta energy: -90.574 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1026.334676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.334676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.390069 (E_RNA) where: Base-Base interactions energy: -710.125 where: short stacking energy: -298.016 Base-Backbone interact. energy: -1.790 local terms energy: -316.474724 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -72.630 flat angles P-C4'-P energy: -49.807 tors. eta vs tors. theta energy: -89.615 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -975.472056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.472056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.359092 (E_RNA) where: Base-Base interactions energy: -667.713 where: short stacking energy: -271.232 Base-Backbone interact. energy: -0.915 local terms energy: -307.730791 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -58.216 flat angles C4'-P-C4' energy: -73.087 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -81.840 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -947.998340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.998340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.682141 (E_RNA) where: Base-Base interactions energy: -650.904 where: short stacking energy: -257.864 Base-Backbone interact. energy: 1.089 local terms energy: -299.866976 where: bonds (distance) C4'-P energy: -62.174 bonds (distance) P-C4' energy: -56.214 flat angles C4'-P-C4' energy: -63.387 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -79.268 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: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1349.868227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.868227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.086418 (E_RNA) where: Base-Base interactions energy: -951.137 where: short stacking energy: -392.114 Base-Backbone interact. energy: -0.505 local terms energy: -399.445081 where: bonds (distance) C4'-P energy: -68.420 bonds (distance) P-C4' energy: -69.805 flat angles C4'-P-C4' energy: -82.785 flat angles P-C4'-P energy: -61.051 tors. eta vs tors. theta energy: -117.384 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: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1288.897849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.897849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.227568 (E_RNA) where: Base-Base interactions energy: -907.596 where: short stacking energy: -384.344 Base-Backbone interact. energy: 0.053 local terms energy: -384.684914 where: bonds (distance) C4'-P energy: -64.822 bonds (distance) P-C4' energy: -67.490 flat angles C4'-P-C4' energy: -79.457 flat angles P-C4'-P energy: -56.461 tors. eta vs tors. theta energy: -116.455 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: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1275.057040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.057040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.563362 (E_RNA) where: Base-Base interactions energy: -892.474 where: short stacking energy: -374.844 Base-Backbone interact. energy: -1.343 local terms energy: -381.745528 where: bonds (distance) C4'-P energy: -64.035 bonds (distance) P-C4' energy: -60.882 flat angles C4'-P-C4' energy: -86.506 flat angles P-C4'-P energy: -57.158 tors. eta vs tors. theta energy: -113.164 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1210.301065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.301065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.072832 (E_RNA) where: Base-Base interactions energy: -846.876 where: short stacking energy: -375.075 Base-Backbone interact. energy: 0.114 local terms energy: -365.310390 where: bonds (distance) C4'-P energy: -56.298 bonds (distance) P-C4' energy: -68.666 flat angles C4'-P-C4' energy: -74.921 flat angles P-C4'-P energy: -50.916 tors. eta vs tors. theta energy: -114.508 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1162.271261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.271261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.341932 (E_RNA) where: Base-Base interactions energy: -826.263 where: short stacking energy: -339.334 Base-Backbone interact. energy: -2.046 local terms energy: -335.032217 where: bonds (distance) C4'-P energy: -64.764 bonds (distance) P-C4' energy: -58.285 flat angles C4'-P-C4' energy: -71.762 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -100.037 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1172.392528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.392528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.998956 (E_RNA) where: Base-Base interactions energy: -819.027 where: short stacking energy: -354.739 Base-Backbone interact. energy: -0.809 local terms energy: -353.162695 where: bonds (distance) C4'-P energy: -64.315 bonds (distance) P-C4' energy: -60.267 flat angles C4'-P-C4' energy: -74.908 flat angles P-C4'-P energy: -49.617 tors. eta vs tors. theta energy: -104.055 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1080.323779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.323779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.839913 (E_RNA) where: Base-Base interactions energy: -771.028 where: short stacking energy: -319.132 Base-Backbone interact. energy: 3.852 local terms energy: -313.663489 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -68.155 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -90.930 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1074.086662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.086662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.120537 (E_RNA) where: Base-Base interactions energy: -757.095 where: short stacking energy: -323.819 Base-Backbone interact. energy: -0.315 local terms energy: -317.710871 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -56.329 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -94.834 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -983.359617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.359617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.094390 (E_RNA) where: Base-Base interactions energy: -680.031 where: short stacking energy: -284.752 Base-Backbone interact. energy: -1.784 local terms energy: -303.279091 where: bonds (distance) C4'-P energy: -61.610 bonds (distance) P-C4' energy: -57.923 flat angles C4'-P-C4' energy: -57.189 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -87.336 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: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -951.164633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.164633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.217868 (E_RNA) where: Base-Base interactions energy: -672.194 where: short stacking energy: -274.829 Base-Backbone interact. energy: -1.917 local terms energy: -278.107494 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -86.409 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: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1339.445083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.445083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.856583 (E_RNA) where: Base-Base interactions energy: -945.015 where: short stacking energy: -382.968 Base-Backbone interact. energy: -2.097 local terms energy: -393.744020 where: bonds (distance) C4'-P energy: -71.625 bonds (distance) P-C4' energy: -62.238 flat angles C4'-P-C4' energy: -83.796 flat angles P-C4'-P energy: -56.314 tors. eta vs tors. theta energy: -119.771 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: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1285.331608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.331608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.510397 (E_RNA) where: Base-Base interactions energy: -894.681 where: short stacking energy: -382.494 Base-Backbone interact. energy: -1.154 local terms energy: -390.675947 where: bonds (distance) C4'-P energy: -69.307 bonds (distance) P-C4' energy: -70.650 flat angles C4'-P-C4' energy: -78.805 flat angles P-C4'-P energy: -51.646 tors. eta vs tors. theta energy: -120.267 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1281.714750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.714750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.520559 (E_RNA) where: Base-Base interactions energy: -882.704 where: short stacking energy: -363.295 Base-Backbone interact. energy: -2.298 local terms energy: -397.518941 where: bonds (distance) C4'-P energy: -76.370 bonds (distance) P-C4' energy: -71.210 flat angles C4'-P-C4' energy: -83.346 flat angles P-C4'-P energy: -52.191 tors. eta vs tors. theta energy: -114.402 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1224.703829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.703829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.160938 (E_RNA) where: Base-Base interactions energy: -846.303 where: short stacking energy: -346.468 Base-Backbone interact. energy: 0.215 local terms energy: -379.073524 where: bonds (distance) C4'-P energy: -61.292 bonds (distance) P-C4' energy: -76.615 flat angles C4'-P-C4' energy: -76.362 flat angles P-C4'-P energy: -57.146 tors. eta vs tors. theta energy: -107.659 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1171.718425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.718425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.810593 (E_RNA) where: Base-Base interactions energy: -806.755 where: short stacking energy: -350.675 Base-Backbone interact. energy: 0.518 local terms energy: -366.572941 where: bonds (distance) C4'-P energy: -56.856 bonds (distance) P-C4' energy: -71.474 flat angles C4'-P-C4' energy: -66.322 flat angles P-C4'-P energy: -55.818 tors. eta vs tors. theta energy: -116.103 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1169.813140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.813140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.391834 (E_RNA) where: Base-Base interactions energy: -819.033 where: short stacking energy: -361.395 Base-Backbone interact. energy: 2.656 local terms energy: -354.014432 where: bonds (distance) C4'-P energy: -56.121 bonds (distance) P-C4' energy: -59.337 flat angles C4'-P-C4' energy: -72.523 flat angles P-C4'-P energy: -57.650 tors. eta vs tors. theta energy: -108.383 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1047.896404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.896404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.528051 (E_RNA) where: Base-Base interactions energy: -712.992 where: short stacking energy: -307.101 Base-Backbone interact. energy: -1.099 local terms energy: -334.437742 where: bonds (distance) C4'-P energy: -64.426 bonds (distance) P-C4' energy: -65.047 flat angles C4'-P-C4' energy: -67.175 flat angles P-C4'-P energy: -53.582 tors. eta vs tors. theta energy: -84.208 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1040.646137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.646137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.946905 (E_RNA) where: Base-Base interactions energy: -743.741 where: short stacking energy: -316.400 Base-Backbone interact. energy: -0.317 local terms energy: -297.888413 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -62.319 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -90.813 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -986.277534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.277534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.870443 (E_RNA) where: Base-Base interactions energy: -690.432 where: short stacking energy: -282.347 Base-Backbone interact. energy: -1.506 local terms energy: -295.932425 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -53.171 flat angles C4'-P-C4' energy: -62.359 flat angles P-C4'-P energy: -49.829 tors. eta vs tors. theta energy: -80.138 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -976.902611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.902611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.366334 (E_RNA) where: Base-Base interactions energy: -662.553 where: short stacking energy: -274.061 Base-Backbone interact. energy: -1.007 local terms energy: -314.806140 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -70.696 flat angles C4'-P-C4' energy: -68.762 flat angles P-C4'-P energy: -48.239 tors. eta vs tors. theta energy: -75.068 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1347.491854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.491854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.101817 (E_RNA) where: Base-Base interactions energy: -952.237 where: short stacking energy: -384.384 Base-Backbone interact. energy: 1.283 local terms energy: -397.147653 where: bonds (distance) C4'-P energy: -71.379 bonds (distance) P-C4' energy: -74.641 flat angles C4'-P-C4' energy: -79.219 flat angles P-C4'-P energy: -60.693 tors. eta vs tors. theta energy: -111.216 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1291.486388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.486388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.648685 (E_RNA) where: Base-Base interactions energy: -898.739 where: short stacking energy: -398.152 Base-Backbone interact. energy: -1.592 local terms energy: -392.317881 where: bonds (distance) C4'-P energy: -73.270 bonds (distance) P-C4' energy: -68.867 flat angles C4'-P-C4' energy: -76.717 flat angles P-C4'-P energy: -52.267 tors. eta vs tors. theta energy: -121.197 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: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1273.816313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.816313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.780438 (E_RNA) where: Base-Base interactions energy: -888.219 where: short stacking energy: -352.132 Base-Backbone interact. energy: -0.837 local terms energy: -385.724384 where: bonds (distance) C4'-P energy: -71.708 bonds (distance) P-C4' energy: -71.625 flat angles C4'-P-C4' energy: -79.982 flat angles P-C4'-P energy: -54.311 tors. eta vs tors. theta energy: -108.099 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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1247.526541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.526541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.921910 (E_RNA) where: Base-Base interactions energy: -855.983 where: short stacking energy: -345.209 Base-Backbone interact. energy: -0.641 local terms energy: -392.297961 where: bonds (distance) C4'-P energy: -63.144 bonds (distance) P-C4' energy: -73.826 flat angles C4'-P-C4' energy: -84.817 flat angles P-C4'-P energy: -54.441 tors. eta vs tors. theta energy: -116.071 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: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1160.830494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.830494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.573900 (E_RNA) where: Base-Base interactions energy: -797.116 where: short stacking energy: -344.556 Base-Backbone interact. energy: -1.643 local terms energy: -363.814288 where: bonds (distance) C4'-P energy: -67.786 bonds (distance) P-C4' energy: -70.840 flat angles C4'-P-C4' energy: -72.051 flat angles P-C4'-P energy: -52.643 tors. eta vs tors. theta energy: -100.495 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1149.220327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.220327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.787792 (E_RNA) where: Base-Base interactions energy: -817.634 where: short stacking energy: -347.238 Base-Backbone interact. energy: -0.615 local terms energy: -332.538622 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -59.638 flat angles C4'-P-C4' energy: -67.899 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -106.538 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: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1090.903063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.903063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.076152 (E_RNA) where: Base-Base interactions energy: -770.072 where: short stacking energy: -309.533 Base-Backbone interact. energy: -0.671 local terms energy: -321.333477 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -63.951 flat angles C4'-P-C4' energy: -61.292 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -90.872 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -991.680036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.680036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.940159 (E_RNA) where: Base-Base interactions energy: -684.902 where: short stacking energy: -287.062 Base-Backbone interact. energy: 0.054 local terms energy: -308.091592 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -62.894 flat angles C4'-P-C4' energy: -66.904 flat angles P-C4'-P energy: -43.507 tors. eta vs tors. theta energy: -78.267 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: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -984.855223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.855223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.675390 (E_RNA) where: Base-Base interactions energy: -680.559 where: short stacking energy: -287.709 Base-Backbone interact. energy: -0.426 local terms energy: -305.690609 where: bonds (distance) C4'-P energy: -65.607 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -65.947 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -85.843 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: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -968.667145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.667145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.432237 (E_RNA) where: Base-Base interactions energy: -659.185 where: short stacking energy: -273.233 Base-Backbone interact. energy: -0.091 local terms energy: -311.156679 where: bonds (distance) C4'-P energy: -65.310 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -83.008 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: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1348.534370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.534370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.080808 (E_RNA) where: Base-Base interactions energy: -956.883 where: short stacking energy: -387.993 Base-Backbone interact. energy: -1.274 local terms energy: -390.923176 where: bonds (distance) C4'-P energy: -66.632 bonds (distance) P-C4' energy: -73.047 flat angles C4'-P-C4' energy: -84.075 flat angles P-C4'-P energy: -58.068 tors. eta vs tors. theta energy: -109.102 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1276.429895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.429895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.045899 (E_RNA) where: Base-Base interactions energy: -901.470 where: short stacking energy: -384.432 Base-Backbone interact. energy: -1.151 local terms energy: -374.424874 where: bonds (distance) C4'-P energy: -58.174 bonds (distance) P-C4' energy: -63.921 flat angles C4'-P-C4' energy: -79.285 flat angles P-C4'-P energy: -54.895 tors. eta vs tors. theta energy: -118.150 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: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1244.453488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.453488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.558897 (E_RNA) where: Base-Base interactions energy: -866.403 where: short stacking energy: -361.071 Base-Backbone interact. energy: -0.525 local terms energy: -378.630776 where: bonds (distance) C4'-P energy: -66.054 bonds (distance) P-C4' energy: -70.265 flat angles C4'-P-C4' energy: -84.448 flat angles P-C4'-P energy: -49.854 tors. eta vs tors. theta energy: -108.011 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1253.438991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.438991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.962309 (E_RNA) where: Base-Base interactions energy: -889.152 where: short stacking energy: -357.600 Base-Backbone interact. energy: -1.544 local terms energy: -363.266196 where: bonds (distance) C4'-P energy: -69.860 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -79.694 flat angles P-C4'-P energy: -44.799 tors. eta vs tors. theta energy: -111.800 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1216.268171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.268171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.111832 (E_RNA) where: Base-Base interactions energy: -845.175 where: short stacking energy: -353.785 Base-Backbone interact. energy: 0.945 local terms energy: -372.880973 where: bonds (distance) C4'-P energy: -68.458 bonds (distance) P-C4' energy: -72.348 flat angles C4'-P-C4' energy: -69.551 flat angles P-C4'-P energy: -57.331 tors. eta vs tors. theta energy: -105.192 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: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1170.821896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.821896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.995038 (E_RNA) where: Base-Base interactions energy: -824.735 where: short stacking energy: -354.530 Base-Backbone interact. energy: 0.749 local terms energy: -349.008689 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -61.342 flat angles C4'-P-C4' energy: -75.140 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -114.118 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: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1088.180084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.180084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.531801 (E_RNA) where: Base-Base interactions energy: -765.020 where: short stacking energy: -327.727 Base-Backbone interact. energy: -0.414 local terms energy: -324.097265 where: bonds (distance) C4'-P energy: -59.383 bonds (distance) P-C4' energy: -58.928 flat angles C4'-P-C4' energy: -71.696 flat angles P-C4'-P energy: -45.734 tors. eta vs tors. theta energy: -88.356 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: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1015.782943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.782943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.146451 (E_RNA) where: Base-Base interactions energy: -721.530 where: short stacking energy: -300.388 Base-Backbone interact. energy: 0.478 local terms energy: -296.093839 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -76.030 flat angles P-C4'-P energy: -46.272 tors. eta vs tors. theta energy: -75.752 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: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -980.171327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.171327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.999835 (E_RNA) where: Base-Base interactions energy: -688.728 where: short stacking energy: -286.616 Base-Backbone interact. energy: -0.480 local terms energy: -291.791092 where: bonds (distance) C4'-P energy: -64.284 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -67.535 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -74.585 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: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -969.354354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.354354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.952081 (E_RNA) where: Base-Base interactions energy: -677.251 where: short stacking energy: -301.204 Base-Backbone interact. energy: -0.890 local terms energy: -293.811264 where: bonds (distance) C4'-P energy: -56.404 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -70.646 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -91.697 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: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1341.127807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.127807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.919021 (E_RNA) where: Base-Base interactions energy: -935.874 where: short stacking energy: -365.882 Base-Backbone interact. energy: -0.221 local terms energy: -405.823828 where: bonds (distance) C4'-P energy: -71.429 bonds (distance) P-C4' energy: -77.876 flat angles C4'-P-C4' energy: -71.554 flat angles P-C4'-P energy: -66.718 tors. eta vs tors. theta energy: -118.248 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: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1302.082911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.082911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.357505 (E_RNA) where: Base-Base interactions energy: -916.067 where: short stacking energy: -379.282 Base-Backbone interact. energy: -0.334 local terms energy: -386.956398 where: bonds (distance) C4'-P energy: -76.311 bonds (distance) P-C4' energy: -72.075 flat angles C4'-P-C4' energy: -77.957 flat angles P-C4'-P energy: -50.540 tors. eta vs tors. theta energy: -110.073 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1253.415820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.415820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.973838 (E_RNA) where: Base-Base interactions energy: -875.743 where: short stacking energy: -383.618 Base-Backbone interact. energy: -1.626 local terms energy: -376.605114 where: bonds (distance) C4'-P energy: -62.877 bonds (distance) P-C4' energy: -64.369 flat angles C4'-P-C4' energy: -79.746 flat angles P-C4'-P energy: -52.177 tors. eta vs tors. theta energy: -117.437 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1230.536150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.536150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.197397 (E_RNA) where: Base-Base interactions energy: -877.978 where: short stacking energy: -372.139 Base-Backbone interact. energy: -1.273 local terms energy: -352.946348 where: bonds (distance) C4'-P energy: -59.775 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -73.806 flat angles P-C4'-P energy: -50.880 tors. eta vs tors. theta energy: -112.877 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: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1193.777443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.777443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.657744 (E_RNA) where: Base-Base interactions energy: -824.944 where: short stacking energy: -338.529 Base-Backbone interact. energy: -0.114 local terms energy: -369.600100 where: bonds (distance) C4'-P energy: -71.216 bonds (distance) P-C4' energy: -69.451 flat angles C4'-P-C4' energy: -73.251 flat angles P-C4'-P energy: -47.756 tors. eta vs tors. theta energy: -107.927 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1146.646723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.646723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.792149 (E_RNA) where: Base-Base interactions energy: -799.436 where: short stacking energy: -332.523 Base-Backbone interact. energy: -2.420 local terms energy: -345.935931 where: bonds (distance) C4'-P energy: -70.682 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -69.344 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -103.851 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: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1069.424332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.424332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.312653 (E_RNA) where: Base-Base interactions energy: -760.258 where: short stacking energy: -292.653 Base-Backbone interact. energy: -2.920 local terms energy: -307.135173 where: bonds (distance) C4'-P energy: -52.844 bonds (distance) P-C4' energy: -65.027 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -45.292 tors. eta vs tors. theta energy: -75.402 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: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -995.810121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.810121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.332528 (E_RNA) where: Base-Base interactions energy: -694.793 where: short stacking energy: -293.829 Base-Backbone interact. energy: 0.268 local terms energy: -304.807076 where: bonds (distance) C4'-P energy: -66.751 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -76.597 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: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -961.860884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.860884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.521152 (E_RNA) where: Base-Base interactions energy: -646.657 where: short stacking energy: -287.677 Base-Backbone interact. energy: -1.267 local terms energy: -315.596598 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -71.899 flat angles C4'-P-C4' energy: -69.367 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -81.970 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: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -954.056289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.056289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.126699 (E_RNA) where: Base-Base interactions energy: -658.660 where: short stacking energy: -281.585 Base-Backbone interact. energy: 1.528 local terms energy: -298.995295 where: bonds (distance) C4'-P energy: -69.403 bonds (distance) P-C4' energy: -65.588 flat angles C4'-P-C4' energy: -59.655 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -73.706 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: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1339.038313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.038313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.571667 (E_RNA) where: Base-Base interactions energy: -951.527 where: short stacking energy: -376.473 Base-Backbone interact. energy: -1.738 local terms energy: -386.305901 where: bonds (distance) C4'-P energy: -74.407 bonds (distance) P-C4' energy: -68.435 flat angles C4'-P-C4' energy: -72.800 flat angles P-C4'-P energy: -55.492 tors. eta vs tors. theta energy: -115.172 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: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1299.226695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.226695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.992506 (E_RNA) where: Base-Base interactions energy: -901.102 where: short stacking energy: -383.708 Base-Backbone interact. energy: 0.196 local terms energy: -400.087014 where: bonds (distance) C4'-P energy: -61.666 bonds (distance) P-C4' energy: -78.993 flat angles C4'-P-C4' energy: -82.949 flat angles P-C4'-P energy: -60.246 tors. eta vs tors. theta energy: -116.233 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: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1244.282841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.282841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.140483 (E_RNA) where: Base-Base interactions energy: -865.217 where: short stacking energy: -357.546 Base-Backbone interact. energy: -0.975 local terms energy: -378.948174 where: bonds (distance) C4'-P energy: -65.096 bonds (distance) P-C4' energy: -68.535 flat angles C4'-P-C4' energy: -77.705 flat angles P-C4'-P energy: -52.349 tors. eta vs tors. theta energy: -115.264 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1224.084389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.084389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.519631 (E_RNA) where: Base-Base interactions energy: -843.005 where: short stacking energy: -363.371 Base-Backbone interact. energy: -0.238 local terms energy: -381.277353 where: bonds (distance) C4'-P energy: -66.321 bonds (distance) P-C4' energy: -70.743 flat angles C4'-P-C4' energy: -78.994 flat angles P-C4'-P energy: -50.332 tors. eta vs tors. theta energy: -114.888 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1232.612804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.612804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.748139 (E_RNA) where: Base-Base interactions energy: -874.337 where: short stacking energy: -351.165 Base-Backbone interact. energy: -1.738 local terms energy: -357.673329 where: bonds (distance) C4'-P energy: -64.879 bonds (distance) P-C4' energy: -58.733 flat angles C4'-P-C4' energy: -80.999 flat angles P-C4'-P energy: -49.355 tors. eta vs tors. theta energy: -103.708 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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1159.652196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.652196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.252351 (E_RNA) where: Base-Base interactions energy: -792.986 where: short stacking energy: -329.782 Base-Backbone interact. energy: -0.278 local terms energy: -367.987447 where: bonds (distance) C4'-P energy: -70.050 bonds (distance) P-C4' energy: -68.545 flat angles C4'-P-C4' energy: -79.805 flat angles P-C4'-P energy: -52.219 tors. eta vs tors. theta energy: -97.368 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1053.480008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.480008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.267521 (E_RNA) where: Base-Base interactions energy: -727.723 where: short stacking energy: -329.037 Base-Backbone interact. energy: -0.555 local terms energy: -325.989544 where: bonds (distance) C4'-P energy: -60.864 bonds (distance) P-C4' energy: -61.449 flat angles C4'-P-C4' energy: -68.605 flat angles P-C4'-P energy: -42.460 tors. eta vs tors. theta energy: -92.611 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1006.927634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.927634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.805705 (E_RNA) where: Base-Base interactions energy: -686.531 where: short stacking energy: -300.326 Base-Backbone interact. energy: -0.892 local terms energy: -320.383264 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -67.347 flat angles C4'-P-C4' energy: -67.881 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -88.838 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -970.609294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.609294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.595283 (E_RNA) where: Base-Base interactions energy: -679.320 where: short stacking energy: -273.840 Base-Backbone interact. energy: -1.254 local terms energy: -291.021491 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -57.889 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -79.213 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -983.065478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.065478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.913900 (E_RNA) where: Base-Base interactions energy: -689.545 where: short stacking energy: -279.180 Base-Backbone interact. energy: -0.493 local terms energy: -293.875529 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -60.663 flat angles C4'-P-C4' energy: -68.153 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -86.686 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: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1356.912197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.912197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.409444 (E_RNA) where: Base-Base interactions energy: -952.332 where: short stacking energy: -377.152 Base-Backbone interact. energy: -2.345 local terms energy: -402.732989 where: bonds (distance) C4'-P energy: -63.692 bonds (distance) P-C4' energy: -74.323 flat angles C4'-P-C4' energy: -80.821 flat angles P-C4'-P energy: -64.470 tors. eta vs tors. theta energy: -119.427 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: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1292.470804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.470804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.392172 (E_RNA) where: Base-Base interactions energy: -907.528 where: short stacking energy: -368.159 Base-Backbone interact. energy: -1.209 local terms energy: -384.655387 where: bonds (distance) C4'-P energy: -64.366 bonds (distance) P-C4' energy: -69.221 flat angles C4'-P-C4' energy: -81.855 flat angles P-C4'-P energy: -54.688 tors. eta vs tors. theta energy: -114.525 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1237.042668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.042668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.369040 (E_RNA) where: Base-Base interactions energy: -861.925 where: short stacking energy: -362.587 Base-Backbone interact. energy: -0.331 local terms energy: -376.113874 where: bonds (distance) C4'-P energy: -66.976 bonds (distance) P-C4' energy: -67.822 flat angles C4'-P-C4' energy: -83.574 flat angles P-C4'-P energy: -44.648 tors. eta vs tors. theta energy: -113.094 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: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1230.825919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.825919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.217629 (E_RNA) where: Base-Base interactions energy: -860.905 where: short stacking energy: -355.591 Base-Backbone interact. energy: -0.978 local terms energy: -370.334689 where: bonds (distance) C4'-P energy: -57.753 bonds (distance) P-C4' energy: -80.310 flat angles C4'-P-C4' energy: -65.783 flat angles P-C4'-P energy: -52.553 tors. eta vs tors. theta energy: -113.935 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: 186 Temperature: 1.100000 Total energy: -1218.891736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.891736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.949858 (E_RNA) where: Base-Base interactions energy: -864.094 where: short stacking energy: -360.279 Base-Backbone interact. energy: -0.751 local terms energy: -355.105109 where: bonds (distance) C4'-P energy: -61.803 bonds (distance) P-C4' energy: -68.056 flat angles C4'-P-C4' energy: -70.951 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -107.917 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1161.796122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.796122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.857353 (E_RNA) where: Base-Base interactions energy: -804.726 where: short stacking energy: -336.821 Base-Backbone interact. energy: 0.639 local terms energy: -358.770523 where: bonds (distance) C4'-P energy: -68.099 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -76.253 flat angles P-C4'-P energy: -52.724 tors. eta vs tors. theta energy: -109.591 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: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1066.047408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.047408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.729112 (E_RNA) where: Base-Base interactions energy: -731.495 where: short stacking energy: -313.027 Base-Backbone interact. energy: -1.427 local terms energy: -334.807027 where: bonds (distance) C4'-P energy: -61.301 bonds (distance) P-C4' energy: -56.000 flat angles C4'-P-C4' energy: -74.887 flat angles P-C4'-P energy: -50.874 tors. eta vs tors. theta energy: -91.745 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: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1022.087097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.087097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.623308 (E_RNA) where: Base-Base interactions energy: -724.708 where: short stacking energy: -301.233 Base-Backbone interact. energy: -1.255 local terms energy: -297.660083 where: bonds (distance) C4'-P energy: -61.212 bonds (distance) P-C4' energy: -57.631 flat angles C4'-P-C4' energy: -70.002 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -87.535 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: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -971.802859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.802859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.820913 (E_RNA) where: Base-Base interactions energy: -673.346 where: short stacking energy: -278.075 Base-Backbone interact. energy: -0.521 local terms energy: -298.954027 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -67.184 flat angles P-C4'-P energy: -53.674 tors. eta vs tors. theta energy: -84.943 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -948.952028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.952028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.758845 (E_RNA) where: Base-Base interactions energy: -657.914 where: short stacking energy: -276.085 Base-Backbone interact. energy: -1.435 local terms energy: -291.409856 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -70.000 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -74.220 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: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1345.486909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.486909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.169231 (E_RNA) where: Base-Base interactions energy: -952.369 where: short stacking energy: -384.921 Base-Backbone interact. energy: -3.249 local terms energy: -390.550852 where: bonds (distance) C4'-P energy: -72.646 bonds (distance) P-C4' energy: -64.872 flat angles C4'-P-C4' energy: -78.763 flat angles P-C4'-P energy: -61.553 tors. eta vs tors. theta energy: -112.717 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1306.902980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.902980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.456780 (E_RNA) where: Base-Base interactions energy: -920.629 where: short stacking energy: -385.292 Base-Backbone interact. energy: -1.344 local terms energy: -385.484608 where: bonds (distance) C4'-P energy: -67.038 bonds (distance) P-C4' energy: -62.006 flat angles C4'-P-C4' energy: -83.670 flat angles P-C4'-P energy: -56.650 tors. eta vs tors. theta energy: -116.121 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1242.861745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.861745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.636044 (E_RNA) where: Base-Base interactions energy: -862.425 where: short stacking energy: -364.946 Base-Backbone interact. energy: 0.941 local terms energy: -382.151729 where: bonds (distance) C4'-P energy: -69.378 bonds (distance) P-C4' energy: -68.088 flat angles C4'-P-C4' energy: -82.860 flat angles P-C4'-P energy: -51.024 tors. eta vs tors. theta energy: -110.802 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1245.017760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.017760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.809804 (E_RNA) where: Base-Base interactions energy: -863.218 where: short stacking energy: -350.991 Base-Backbone interact. energy: -1.662 local terms energy: -380.929567 where: bonds (distance) C4'-P energy: -62.030 bonds (distance) P-C4' energy: -72.149 flat angles C4'-P-C4' energy: -75.252 flat angles P-C4'-P energy: -59.429 tors. eta vs tors. theta energy: -112.070 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1220.723145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.723145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.130595 (E_RNA) where: Base-Base interactions energy: -860.391 where: short stacking energy: -356.999 Base-Backbone interact. energy: -1.433 local terms energy: -359.306389 where: bonds (distance) C4'-P energy: -66.609 bonds (distance) P-C4' energy: -64.643 flat angles C4'-P-C4' energy: -71.767 flat angles P-C4'-P energy: -45.347 tors. eta vs tors. theta energy: -110.939 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1149.694799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.694799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.514727 (E_RNA) where: Base-Base interactions energy: -802.193 where: short stacking energy: -360.557 Base-Backbone interact. energy: -2.166 local terms energy: -349.156373 where: bonds (distance) C4'-P energy: -59.761 bonds (distance) P-C4' energy: -59.739 flat angles C4'-P-C4' energy: -70.480 flat angles P-C4'-P energy: -52.800 tors. eta vs tors. theta energy: -106.377 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1070.096683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.096683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.458695 (E_RNA) where: Base-Base interactions energy: -731.556 where: short stacking energy: -326.617 Base-Backbone interact. energy: 0.896 local terms energy: -341.798932 where: bonds (distance) C4'-P energy: -59.949 bonds (distance) P-C4' energy: -68.394 flat angles C4'-P-C4' energy: -82.292 flat angles P-C4'-P energy: -37.393 tors. eta vs tors. theta energy: -93.772 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: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1000.008388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.008388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.141044 (E_RNA) where: Base-Base interactions energy: -705.356 where: short stacking energy: -297.549 Base-Backbone interact. energy: -0.889 local terms energy: -297.896285 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -69.239 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -89.751 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -975.493701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.493701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.728301 (E_RNA) where: Base-Base interactions energy: -661.421 where: short stacking energy: -281.945 Base-Backbone interact. energy: -0.423 local terms energy: -314.884719 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -58.477 flat angles C4'-P-C4' energy: -68.886 flat angles P-C4'-P energy: -46.012 tors. eta vs tors. theta energy: -83.442 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: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -936.317294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.317294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.866865 (E_RNA) where: Base-Base interactions energy: -653.666 where: short stacking energy: -276.499 Base-Backbone interact. energy: -1.269 local terms energy: -282.932318 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -63.127 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -79.160 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: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1330.960374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.960374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.836694 (E_RNA) where: Base-Base interactions energy: -948.448 where: short stacking energy: -379.616 Base-Backbone interact. energy: -1.053 local terms energy: -382.335737 where: bonds (distance) C4'-P energy: -70.104 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -83.224 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -114.086 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: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1300.817387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.817387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.269861 (E_RNA) where: Base-Base interactions energy: -911.604 where: short stacking energy: -388.134 Base-Backbone interact. energy: -0.849 local terms energy: -388.816978 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -74.430 flat angles C4'-P-C4' energy: -82.163 flat angles P-C4'-P energy: -58.556 tors. eta vs tors. theta energy: -119.875 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1263.214007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.214007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.301561 (E_RNA) where: Base-Base interactions energy: -886.271 where: short stacking energy: -368.450 Base-Backbone interact. energy: -1.931 local terms energy: -376.099354 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -86.383 flat angles P-C4'-P energy: -55.128 tors. eta vs tors. theta energy: -117.781 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1198.879150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.879150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.911762 (E_RNA) where: Base-Base interactions energy: -836.682 where: short stacking energy: -364.677 Base-Backbone interact. energy: -0.741 local terms energy: -362.488837 where: bonds (distance) C4'-P energy: -67.705 bonds (distance) P-C4' energy: -72.847 flat angles C4'-P-C4' energy: -71.352 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -110.321 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: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1224.697397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.697397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.522069 (E_RNA) where: Base-Base interactions energy: -858.873 where: short stacking energy: -356.718 Base-Backbone interact. energy: -1.200 local terms energy: -366.448893 where: bonds (distance) C4'-P energy: -69.963 bonds (distance) P-C4' energy: -60.909 flat angles C4'-P-C4' energy: -66.698 flat angles P-C4'-P energy: -56.710 tors. eta vs tors. theta energy: -112.170 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: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1165.813908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.813908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.037740 (E_RNA) where: Base-Base interactions energy: -807.438 where: short stacking energy: -362.001 Base-Backbone interact. energy: -0.962 local terms energy: -358.637146 where: bonds (distance) C4'-P energy: -54.903 bonds (distance) P-C4' energy: -63.910 flat angles C4'-P-C4' energy: -79.469 flat angles P-C4'-P energy: -52.831 tors. eta vs tors. theta energy: -107.523 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: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1063.233318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.233318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.356642 (E_RNA) where: Base-Base interactions energy: -722.225 where: short stacking energy: -316.047 Base-Backbone interact. energy: -1.435 local terms energy: -341.696692 where: bonds (distance) C4'-P energy: -65.795 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -79.504 flat angles P-C4'-P energy: -53.724 tors. eta vs tors. theta energy: -90.380 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: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1001.562750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.562750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.798343 (E_RNA) where: Base-Base interactions energy: -704.243 where: short stacking energy: -287.216 Base-Backbone interact. energy: 3.191 local terms energy: -302.747068 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -62.976 flat angles C4'-P-C4' energy: -72.169 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -78.475 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: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -946.131150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.131150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.571531 (E_RNA) where: Base-Base interactions energy: -647.322 where: short stacking energy: -266.420 Base-Backbone interact. energy: 1.364 local terms energy: -301.613767 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -62.249 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -79.968 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: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -927.895176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.895176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.924559 (E_RNA) where: Base-Base interactions energy: -652.198 where: short stacking energy: -253.968 Base-Backbone interact. energy: -0.702 local terms energy: -276.024496 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -66.411 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -68.898 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: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1336.133503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.133503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.510277 (E_RNA) where: Base-Base interactions energy: -939.208 where: short stacking energy: -372.793 Base-Backbone interact. energy: -0.809 local terms energy: -397.493575 where: bonds (distance) C4'-P energy: -77.334 bonds (distance) P-C4' energy: -67.083 flat angles C4'-P-C4' energy: -81.944 flat angles P-C4'-P energy: -50.356 tors. eta vs tors. theta energy: -120.778 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: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1316.282488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.282488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.535347 (E_RNA) where: Base-Base interactions energy: -922.862 where: short stacking energy: -388.524 Base-Backbone interact. energy: 2.596 local terms energy: -396.269883 where: bonds (distance) C4'-P energy: -75.874 bonds (distance) P-C4' energy: -66.640 flat angles C4'-P-C4' energy: -80.607 flat angles P-C4'-P energy: -59.055 tors. eta vs tors. theta energy: -114.094 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1294.504006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.504006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.342887 (E_RNA) where: Base-Base interactions energy: -909.788 where: short stacking energy: -379.706 Base-Backbone interact. energy: -0.248 local terms energy: -385.307270 where: bonds (distance) C4'-P energy: -70.666 bonds (distance) P-C4' energy: -66.639 flat angles C4'-P-C4' energy: -76.521 flat angles P-C4'-P energy: -56.928 tors. eta vs tors. theta energy: -114.553 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1245.713509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.713509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.770414 (E_RNA) where: Base-Base interactions energy: -878.919 where: short stacking energy: -366.474 Base-Backbone interact. energy: -1.403 local terms energy: -367.447848 where: bonds (distance) C4'-P energy: -64.733 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -79.447 flat angles P-C4'-P energy: -51.162 tors. eta vs tors. theta energy: -112.854 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: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1169.197437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.197437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.958883 (E_RNA) where: Base-Base interactions energy: -807.273 where: short stacking energy: -357.458 Base-Backbone interact. energy: -0.068 local terms energy: -363.617511 where: bonds (distance) C4'-P energy: -59.015 bonds (distance) P-C4' energy: -73.960 flat angles C4'-P-C4' energy: -71.859 flat angles P-C4'-P energy: -57.659 tors. eta vs tors. theta energy: -101.124 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: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1154.799925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.799925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.396197 (E_RNA) where: Base-Base interactions energy: -805.563 where: short stacking energy: -334.288 Base-Backbone interact. energy: -0.837 local terms energy: -349.996071 where: bonds (distance) C4'-P energy: -57.437 bonds (distance) P-C4' energy: -63.701 flat angles C4'-P-C4' energy: -72.966 flat angles P-C4'-P energy: -46.834 tors. eta vs tors. theta energy: -109.058 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: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1015.206874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.206874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.999609 (E_RNA) where: Base-Base interactions energy: -694.890 where: short stacking energy: -299.476 Base-Backbone interact. energy: -1.055 local terms energy: -323.053839 where: bonds (distance) C4'-P energy: -62.436 bonds (distance) P-C4' energy: -63.071 flat angles C4'-P-C4' energy: -66.565 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -88.358 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: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1045.244386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.244386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.728783 (E_RNA) where: Base-Base interactions energy: -724.449 where: short stacking energy: -293.470 Base-Backbone interact. energy: -2.120 local terms energy: -319.159769 where: bonds (distance) C4'-P energy: -58.861 bonds (distance) P-C4' energy: -56.774 flat angles C4'-P-C4' energy: -70.995 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -87.685 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -968.160630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.160630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.924936 (E_RNA) where: Base-Base interactions energy: -683.341 where: short stacking energy: -278.854 Base-Backbone interact. energy: 1.820 local terms energy: -287.404027 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -58.975 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -48.668 tors. eta vs tors. theta energy: -68.297 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: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -936.767347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.767347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.542287 (E_RNA) where: Base-Base interactions energy: -654.942 where: short stacking energy: -263.980 Base-Backbone interact. energy: -0.892 local terms energy: -282.707945 where: bonds (distance) C4'-P energy: -56.877 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -72.071 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1338.810882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.810882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.633546 (E_RNA) where: Base-Base interactions energy: -947.293 where: short stacking energy: -375.452 Base-Backbone interact. energy: -3.959 local terms energy: -388.381197 where: bonds (distance) C4'-P energy: -67.219 bonds (distance) P-C4' energy: -79.904 flat angles C4'-P-C4' energy: -76.906 flat angles P-C4'-P energy: -49.531 tors. eta vs tors. theta energy: -114.821 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1301.677067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.677067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.764225 (E_RNA) where: Base-Base interactions energy: -908.561 where: short stacking energy: -377.751 Base-Backbone interact. energy: -2.731 local terms energy: -391.472236 where: bonds (distance) C4'-P energy: -73.269 bonds (distance) P-C4' energy: -66.206 flat angles C4'-P-C4' energy: -84.849 flat angles P-C4'-P energy: -53.189 tors. eta vs tors. theta energy: -113.959 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1293.729695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.729695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.303317 (E_RNA) where: Base-Base interactions energy: -904.401 where: short stacking energy: -373.719 Base-Backbone interact. energy: -1.922 local terms energy: -390.980473 where: bonds (distance) C4'-P energy: -67.259 bonds (distance) P-C4' energy: -71.349 flat angles C4'-P-C4' energy: -72.494 flat angles P-C4'-P energy: -58.603 tors. eta vs tors. theta energy: -121.275 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1232.635363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.635363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.665387 (E_RNA) where: Base-Base interactions energy: -873.360 where: short stacking energy: -360.115 Base-Backbone interact. energy: -1.550 local terms energy: -358.754994 where: bonds (distance) C4'-P energy: -58.185 bonds (distance) P-C4' energy: -67.082 flat angles C4'-P-C4' energy: -76.535 flat angles P-C4'-P energy: -54.685 tors. eta vs tors. theta energy: -102.267 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1173.845569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.845569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.434375 (E_RNA) where: Base-Base interactions energy: -813.180 where: short stacking energy: -344.177 Base-Backbone interact. energy: -1.192 local terms energy: -360.062894 where: bonds (distance) C4'-P energy: -62.155 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -80.279 flat angles P-C4'-P energy: -51.260 tors. eta vs tors. theta energy: -115.270 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1145.710118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.710118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.001085 (E_RNA) where: Base-Base interactions energy: -799.727 where: short stacking energy: -343.168 Base-Backbone interact. energy: -0.009 local terms energy: -347.265244 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -56.045 flat angles C4'-P-C4' energy: -82.166 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -106.791 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1103.651025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.651025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.356957 (E_RNA) where: Base-Base interactions energy: -781.455 where: short stacking energy: -334.778 Base-Backbone interact. energy: -0.704 local terms energy: -324.198603 where: bonds (distance) C4'-P energy: -59.775 bonds (distance) P-C4' energy: -66.596 flat angles C4'-P-C4' energy: -70.804 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -94.470 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: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1024.241191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.241191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.480073 (E_RNA) where: Base-Base interactions energy: -712.184 where: short stacking energy: -305.561 Base-Backbone interact. energy: -1.276 local terms energy: -312.020143 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -68.757 flat angles C4'-P-C4' energy: -63.860 flat angles P-C4'-P energy: -45.449 tors. eta vs tors. theta energy: -86.961 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -989.693664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.693664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.009412 (E_RNA) where: Base-Base interactions energy: -700.811 where: short stacking energy: -314.363 Base-Backbone interact. energy: -0.345 local terms energy: -289.852951 where: bonds (distance) C4'-P energy: -59.307 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -63.199 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -75.654 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: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -968.874149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.874149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.879655 (E_RNA) where: Base-Base interactions energy: -703.724 where: short stacking energy: -295.936 Base-Backbone interact. energy: -1.928 local terms energy: -264.228374 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -66.767 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -78.166 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: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1332.321531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.321531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.060779 (E_RNA) where: Base-Base interactions energy: -939.146 where: short stacking energy: -372.858 Base-Backbone interact. energy: -1.725 local terms energy: -392.189596 where: bonds (distance) C4'-P energy: -70.323 bonds (distance) P-C4' energy: -73.452 flat angles C4'-P-C4' energy: -85.870 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -114.671 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1303.926478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.926478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.748056 (E_RNA) where: Base-Base interactions energy: -914.170 where: short stacking energy: -382.522 Base-Backbone interact. energy: -1.989 local terms energy: -388.588649 where: bonds (distance) C4'-P energy: -64.250 bonds (distance) P-C4' energy: -69.085 flat angles C4'-P-C4' energy: -82.686 flat angles P-C4'-P energy: -57.086 tors. eta vs tors. theta energy: -115.481 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1285.165122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.165122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.052102 (E_RNA) where: Base-Base interactions energy: -896.932 where: short stacking energy: -374.135 Base-Backbone interact. energy: -1.784 local terms energy: -387.336143 where: bonds (distance) C4'-P energy: -62.760 bonds (distance) P-C4' energy: -73.151 flat angles C4'-P-C4' energy: -80.982 flat angles P-C4'-P energy: -51.395 tors. eta vs tors. theta energy: -119.047 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: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1237.180088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.180088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.844862 (E_RNA) where: Base-Base interactions energy: -861.575 where: short stacking energy: -363.028 Base-Backbone interact. energy: -0.601 local terms energy: -375.668951 where: bonds (distance) C4'-P energy: -66.154 bonds (distance) P-C4' energy: -71.583 flat angles C4'-P-C4' energy: -72.888 flat angles P-C4'-P energy: -51.342 tors. eta vs tors. theta energy: -113.702 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1196.971836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.971836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.590635 (E_RNA) where: Base-Base interactions energy: -833.747 where: short stacking energy: -363.829 Base-Backbone interact. energy: -2.061 local terms energy: -361.782893 where: bonds (distance) C4'-P energy: -65.504 bonds (distance) P-C4' energy: -62.521 flat angles C4'-P-C4' energy: -69.039 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -113.932 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1165.084144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.084144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.039103 (E_RNA) where: Base-Base interactions energy: -800.714 where: short stacking energy: -346.115 Base-Backbone interact. energy: -0.989 local terms energy: -364.335883 where: bonds (distance) C4'-P energy: -61.807 bonds (distance) P-C4' energy: -65.902 flat angles C4'-P-C4' energy: -77.774 flat angles P-C4'-P energy: -48.151 tors. eta vs tors. theta energy: -110.701 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1081.085079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.085079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.589125 (E_RNA) where: Base-Base interactions energy: -757.541 where: short stacking energy: -317.959 Base-Backbone interact. energy: -1.858 local terms energy: -322.190422 where: bonds (distance) C4'-P energy: -52.517 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -72.330 flat angles P-C4'-P energy: -49.446 tors. eta vs tors. theta energy: -98.423 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -987.929054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.929054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.196864 (E_RNA) where: Base-Base interactions energy: -694.323 where: short stacking energy: -302.831 Base-Backbone interact. energy: -2.975 local terms energy: -291.898880 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -57.642 flat angles C4'-P-C4' energy: -69.604 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -70.148 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: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1008.729004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.729004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.594441 (E_RNA) where: Base-Base interactions energy: -699.253 where: short stacking energy: -295.956 Base-Backbone interact. energy: -0.608 local terms energy: -311.733220 where: bonds (distance) C4'-P energy: -57.956 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -69.097 flat angles P-C4'-P energy: -46.682 tors. eta vs tors. theta energy: -88.591 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -953.107586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.107586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.677395 (E_RNA) where: Base-Base interactions energy: -662.215 where: short stacking energy: -269.952 Base-Backbone interact. energy: -1.064 local terms energy: -291.398314 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -65.534 flat angles C4'-P-C4' energy: -75.993 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -75.649 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1328.268998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.268998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.448435 (E_RNA) where: Base-Base interactions energy: -918.690 where: short stacking energy: -384.991 Base-Backbone interact. energy: -1.209 local terms energy: -409.549483 where: bonds (distance) C4'-P energy: -80.823 bonds (distance) P-C4' energy: -77.631 flat angles C4'-P-C4' energy: -84.547 flat angles P-C4'-P energy: -49.220 tors. eta vs tors. theta energy: -117.328 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: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1315.573422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.573422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.341811 (E_RNA) where: Base-Base interactions energy: -929.240 where: short stacking energy: -364.565 Base-Backbone interact. energy: 0.473 local terms energy: -387.575432 where: bonds (distance) C4'-P energy: -70.638 bonds (distance) P-C4' energy: -67.237 flat angles C4'-P-C4' energy: -83.781 flat angles P-C4'-P energy: -53.211 tors. eta vs tors. theta energy: -112.709 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1269.734833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.734833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.394168 (E_RNA) where: Base-Base interactions energy: -884.664 where: short stacking energy: -398.210 Base-Backbone interact. energy: -2.653 local terms energy: -383.077941 where: bonds (distance) C4'-P energy: -61.050 bonds (distance) P-C4' energy: -71.149 flat angles C4'-P-C4' energy: -77.293 flat angles P-C4'-P energy: -54.518 tors. eta vs tors. theta energy: -119.068 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1237.109192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.109192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.747048 (E_RNA) where: Base-Base interactions energy: -883.564 where: short stacking energy: -374.928 Base-Backbone interact. energy: -0.937 local terms energy: -353.246514 where: bonds (distance) C4'-P energy: -59.793 bonds (distance) P-C4' energy: -59.830 flat angles C4'-P-C4' energy: -74.133 flat angles P-C4'-P energy: -51.515 tors. eta vs tors. theta energy: -107.975 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1175.456441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.456441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.407045 (E_RNA) where: Base-Base interactions energy: -829.689 where: short stacking energy: -343.901 Base-Backbone interact. energy: -1.842 local terms energy: -345.876692 where: bonds (distance) C4'-P energy: -68.220 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -67.925 flat angles P-C4'-P energy: -47.266 tors. eta vs tors. theta energy: -105.058 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: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1152.653881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.653881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.142313 (E_RNA) where: Base-Base interactions energy: -797.486 where: short stacking energy: -344.010 Base-Backbone interact. energy: 0.208 local terms energy: -356.864761 where: bonds (distance) C4'-P energy: -73.766 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -75.595 flat angles P-C4'-P energy: -48.122 tors. eta vs tors. theta energy: -106.266 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: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1036.575959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.575959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.270311 (E_RNA) where: Base-Base interactions energy: -724.646 where: short stacking energy: -305.802 Base-Backbone interact. energy: -1.500 local terms energy: -311.124269 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -78.477 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -88.886 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: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1021.396585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.396585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.714412 (E_RNA) where: Base-Base interactions energy: -707.894 where: short stacking energy: -288.490 Base-Backbone interact. energy: -1.807 local terms energy: -313.013594 where: bonds (distance) C4'-P energy: -66.039 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -73.407 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -75.351 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: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -986.922787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.922787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.964996 (E_RNA) where: Base-Base interactions energy: -696.331 where: short stacking energy: -278.690 Base-Backbone interact. energy: -0.429 local terms energy: -291.204978 where: bonds (distance) C4'-P energy: -61.859 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -58.659 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -90.473 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -938.310039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.310039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.197395 (E_RNA) where: Base-Base interactions energy: -647.531 where: short stacking energy: -261.152 Base-Backbone interact. energy: 0.284 local terms energy: -291.950840 where: bonds (distance) C4'-P energy: -59.738 bonds (distance) P-C4' energy: -61.069 flat angles C4'-P-C4' energy: -65.147 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -78.640 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: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1342.225401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.225401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.841656 (E_RNA) where: Base-Base interactions energy: -935.293 where: short stacking energy: -387.431 Base-Backbone interact. energy: -1.363 local terms energy: -406.185523 where: bonds (distance) C4'-P energy: -74.639 bonds (distance) P-C4' energy: -75.896 flat angles C4'-P-C4' energy: -84.181 flat angles P-C4'-P energy: -56.749 tors. eta vs tors. theta energy: -114.720 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: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1301.022806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.022806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.676595 (E_RNA) where: Base-Base interactions energy: -908.660 where: short stacking energy: -387.528 Base-Backbone interact. energy: -1.215 local terms energy: -391.801565 where: bonds (distance) C4'-P energy: -64.930 bonds (distance) P-C4' energy: -72.879 flat angles C4'-P-C4' energy: -76.028 flat angles P-C4'-P energy: -61.604 tors. eta vs tors. theta energy: -116.361 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1283.704478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.704478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.451739 (E_RNA) where: Base-Base interactions energy: -908.349 where: short stacking energy: -359.177 Base-Backbone interact. energy: -0.772 local terms energy: -375.331370 where: bonds (distance) C4'-P energy: -60.676 bonds (distance) P-C4' energy: -76.246 flat angles C4'-P-C4' energy: -80.239 flat angles P-C4'-P energy: -49.935 tors. eta vs tors. theta energy: -108.235 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: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1249.297229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.297229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.628436 (E_RNA) where: Base-Base interactions energy: -892.011 where: short stacking energy: -368.568 Base-Backbone interact. energy: 0.407 local terms energy: -359.024002 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -69.110 flat angles C4'-P-C4' energy: -76.627 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -114.003 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: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1175.622893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.622893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.248361 (E_RNA) where: Base-Base interactions energy: -820.189 where: short stacking energy: -348.309 Base-Backbone interact. energy: -0.507 local terms energy: -355.552407 where: bonds (distance) C4'-P energy: -64.538 bonds (distance) P-C4' energy: -67.520 flat angles C4'-P-C4' energy: -70.448 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -107.233 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1177.349736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.349736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.519947 (E_RNA) where: Base-Base interactions energy: -819.363 where: short stacking energy: -355.786 Base-Backbone interact. energy: -1.403 local terms energy: -357.753857 where: bonds (distance) C4'-P energy: -55.177 bonds (distance) P-C4' energy: -68.999 flat angles C4'-P-C4' energy: -80.728 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -108.663 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: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1070.497287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.497287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.392692 (E_RNA) where: Base-Base interactions energy: -739.826 where: short stacking energy: -315.857 Base-Backbone interact. energy: -1.044 local terms energy: -330.522367 where: bonds (distance) C4'-P energy: -65.997 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -73.139 flat angles P-C4'-P energy: -52.277 tors. eta vs tors. theta energy: -81.728 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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1039.563930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.563930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.093410 (E_RNA) where: Base-Base interactions energy: -722.971 where: short stacking energy: -311.259 Base-Backbone interact. energy: -0.597 local terms energy: -317.524872 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -57.533 flat angles C4'-P-C4' energy: -66.846 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -96.262 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -975.768941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.768941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.019345 (E_RNA) where: Base-Base interactions energy: -684.591 where: short stacking energy: -296.435 Base-Backbone interact. energy: 0.253 local terms energy: -294.681463 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -55.992 flat angles C4'-P-C4' energy: -66.510 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -83.263 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: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -951.648840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.648840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.839166 (E_RNA) where: Base-Base interactions energy: -665.745 where: short stacking energy: -279.885 Base-Backbone interact. energy: -0.308 local terms energy: -288.785579 where: bonds (distance) C4'-P energy: -60.144 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -76.172 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1353.242976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.242976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.896959 (E_RNA) where: Base-Base interactions energy: -966.927 where: short stacking energy: -399.322 Base-Backbone interact. energy: -2.943 local terms energy: -384.027051 where: bonds (distance) C4'-P energy: -71.474 bonds (distance) P-C4' energy: -66.310 flat angles C4'-P-C4' energy: -77.716 flat angles P-C4'-P energy: -53.826 tors. eta vs tors. theta energy: -114.701 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: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1297.297717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.297717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.251345 (E_RNA) where: Base-Base interactions energy: -915.711 where: short stacking energy: -365.021 Base-Backbone interact. energy: -1.577 local terms energy: -381.962719 where: bonds (distance) C4'-P energy: -72.020 bonds (distance) P-C4' energy: -73.870 flat angles C4'-P-C4' energy: -70.501 flat angles P-C4'-P energy: -57.123 tors. eta vs tors. theta energy: -108.449 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: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1275.200952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.200952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.635700 (E_RNA) where: Base-Base interactions energy: -907.658 where: short stacking energy: -376.328 Base-Backbone interact. energy: -0.516 local terms energy: -367.462011 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -73.997 flat angles P-C4'-P energy: -54.583 tors. eta vs tors. theta energy: -117.468 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1269.710020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.710020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.446085 (E_RNA) where: Base-Base interactions energy: -905.454 where: short stacking energy: -354.436 Base-Backbone interact. energy: 0.255 local terms energy: -365.247066 where: bonds (distance) C4'-P energy: -66.571 bonds (distance) P-C4' energy: -68.965 flat angles C4'-P-C4' energy: -73.881 flat angles P-C4'-P energy: -45.578 tors. eta vs tors. theta energy: -110.251 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1207.668414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.668414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.537130 (E_RNA) where: Base-Base interactions energy: -839.808 where: short stacking energy: -358.492 Base-Backbone interact. energy: -0.104 local terms energy: -368.625067 where: bonds (distance) C4'-P energy: -63.588 bonds (distance) P-C4' energy: -69.883 flat angles C4'-P-C4' energy: -72.997 flat angles P-C4'-P energy: -49.703 tors. eta vs tors. theta energy: -112.455 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: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1165.993975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.993975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.066145 (E_RNA) where: Base-Base interactions energy: -821.488 where: short stacking energy: -339.616 Base-Backbone interact. energy: -1.645 local terms energy: -343.933093 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -64.213 flat angles C4'-P-C4' energy: -69.845 flat angles P-C4'-P energy: -54.571 tors. eta vs tors. theta energy: -103.210 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1050.956070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.956070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.892684 (E_RNA) where: Base-Base interactions energy: -718.015 where: short stacking energy: -292.682 Base-Backbone interact. energy: -1.000 local terms energy: -334.877661 where: bonds (distance) C4'-P energy: -61.690 bonds (distance) P-C4' energy: -63.793 flat angles C4'-P-C4' energy: -68.444 flat angles P-C4'-P energy: -53.652 tors. eta vs tors. theta energy: -87.300 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: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1020.815384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.815384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.738161 (E_RNA) where: Base-Base interactions energy: -710.267 where: short stacking energy: -284.556 Base-Backbone interact. energy: -2.110 local terms energy: -309.360874 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -68.291 flat angles C4'-P-C4' energy: -59.870 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -88.036 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: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1006.425160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.425160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.524856 (E_RNA) where: Base-Base interactions energy: -700.455 where: short stacking energy: -288.065 Base-Backbone interact. energy: -1.325 local terms energy: -305.745111 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -71.718 flat angles P-C4'-P energy: -53.056 tors. eta vs tors. theta energy: -77.169 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: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -948.255365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.255365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.149264 (E_RNA) where: Base-Base interactions energy: -663.530 where: short stacking energy: -258.224 Base-Backbone interact. energy: -0.319 local terms energy: -287.299919 where: bonds (distance) C4'-P energy: -59.075 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -75.372 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1360.447187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.447187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.064209 (E_RNA) where: Base-Base interactions energy: -954.820 where: short stacking energy: -408.456 Base-Backbone interact. energy: -1.658 local terms energy: -404.586550 where: bonds (distance) C4'-P energy: -69.153 bonds (distance) P-C4' energy: -79.982 flat angles C4'-P-C4' energy: -80.192 flat angles P-C4'-P energy: -56.398 tors. eta vs tors. theta energy: -118.862 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: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1292.418640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.418640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.764909 (E_RNA) where: Base-Base interactions energy: -908.057 where: short stacking energy: -380.472 Base-Backbone interact. energy: -1.402 local terms energy: -383.306148 where: bonds (distance) C4'-P energy: -67.859 bonds (distance) P-C4' energy: -76.091 flat angles C4'-P-C4' energy: -77.421 flat angles P-C4'-P energy: -55.071 tors. eta vs tors. theta energy: -106.864 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1252.716766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.716766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.153752 (E_RNA) where: Base-Base interactions energy: -868.381 where: short stacking energy: -348.134 Base-Backbone interact. energy: -1.480 local terms energy: -383.293173 where: bonds (distance) C4'-P energy: -73.096 bonds (distance) P-C4' energy: -71.785 flat angles C4'-P-C4' energy: -74.144 flat angles P-C4'-P energy: -56.020 tors. eta vs tors. theta energy: -108.247 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1274.249182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.249182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.058327 (E_RNA) where: Base-Base interactions energy: -900.329 where: short stacking energy: -373.197 Base-Backbone interact. energy: -3.408 local terms energy: -371.320553 where: bonds (distance) C4'-P energy: -68.601 bonds (distance) P-C4' energy: -64.986 flat angles C4'-P-C4' energy: -81.387 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -113.184 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: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1218.580974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.580974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.987125 (E_RNA) where: Base-Base interactions energy: -860.672 where: short stacking energy: -375.697 Base-Backbone interact. energy: 7.237 local terms energy: -365.552372 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -65.008 flat angles C4'-P-C4' energy: -80.773 flat angles P-C4'-P energy: -53.057 tors. eta vs tors. theta energy: -114.740 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1154.315799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.315799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.945640 (E_RNA) where: Base-Base interactions energy: -803.722 where: short stacking energy: -350.851 Base-Backbone interact. energy: -1.078 local terms energy: -350.144919 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -70.292 flat angles P-C4'-P energy: -58.781 tors. eta vs tors. theta energy: -114.063 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1071.293791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.293791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.272006 (E_RNA) where: Base-Base interactions energy: -742.402 where: short stacking energy: -292.230 Base-Backbone interact. energy: -0.920 local terms energy: -329.949588 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -68.839 flat angles C4'-P-C4' energy: -68.214 flat angles P-C4'-P energy: -45.785 tors. eta vs tors. theta energy: -93.159 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -983.182122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.182122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.247223 (E_RNA) where: Base-Base interactions energy: -685.816 where: short stacking energy: -284.631 Base-Backbone interact. energy: -0.131 local terms energy: -298.300289 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -71.058 flat angles P-C4'-P energy: -48.265 tors. eta vs tors. theta energy: -76.380 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -954.606089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.606089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.028498 (E_RNA) where: Base-Base interactions energy: -674.347 where: short stacking energy: -275.793 Base-Backbone interact. energy: -0.165 local terms energy: -281.516549 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -68.120 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -64.405 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: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -943.141058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.141058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.890242 (E_RNA) where: Base-Base interactions energy: -681.316 where: short stacking energy: -294.710 Base-Backbone interact. energy: -0.691 local terms energy: -261.883916 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -80.166 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: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1340.647374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.647374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.100271 (E_RNA) where: Base-Base interactions energy: -933.357 where: short stacking energy: -382.095 Base-Backbone interact. energy: -1.385 local terms energy: -406.357643 where: bonds (distance) C4'-P energy: -71.724 bonds (distance) P-C4' energy: -68.353 flat angles C4'-P-C4' energy: -81.030 flat angles P-C4'-P energy: -65.846 tors. eta vs tors. theta energy: -119.404 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: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1310.637097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.637097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.291772 (E_RNA) where: Base-Base interactions energy: -936.208 where: short stacking energy: -363.752 Base-Backbone interact. energy: -0.774 local terms energy: -374.309501 where: bonds (distance) C4'-P energy: -63.611 bonds (distance) P-C4' energy: -65.879 flat angles C4'-P-C4' energy: -85.406 flat angles P-C4'-P energy: -50.043 tors. eta vs tors. theta energy: -109.371 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1307.507371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.507371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.001407 (E_RNA) where: Base-Base interactions energy: -922.656 where: short stacking energy: -366.670 Base-Backbone interact. energy: -1.774 local terms energy: -383.571256 where: bonds (distance) C4'-P energy: -61.661 bonds (distance) P-C4' energy: -75.747 flat angles C4'-P-C4' energy: -79.217 flat angles P-C4'-P energy: -55.336 tors. eta vs tors. theta energy: -111.610 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: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1243.577083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.577083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.292633 (E_RNA) where: Base-Base interactions energy: -866.172 where: short stacking energy: -351.555 Base-Backbone interact. energy: -1.728 local terms energy: -376.392261 where: bonds (distance) C4'-P energy: -71.187 bonds (distance) P-C4' energy: -71.377 flat angles C4'-P-C4' energy: -80.338 flat angles P-C4'-P energy: -47.933 tors. eta vs tors. theta energy: -105.557 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1188.841954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.841954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.906392 (E_RNA) where: Base-Base interactions energy: -819.019 where: short stacking energy: -342.107 Base-Backbone interact. energy: -0.216 local terms energy: -370.671647 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -64.678 flat angles C4'-P-C4' energy: -85.785 flat angles P-C4'-P energy: -55.353 tors. eta vs tors. theta energy: -103.479 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: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1174.425852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.425852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.946524 (E_RNA) where: Base-Base interactions energy: -805.534 where: short stacking energy: -351.648 Base-Backbone interact. energy: -0.387 local terms energy: -370.025277 where: bonds (distance) C4'-P energy: -66.821 bonds (distance) P-C4' energy: -71.520 flat angles C4'-P-C4' energy: -74.244 flat angles P-C4'-P energy: -52.652 tors. eta vs tors. theta energy: -104.788 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1053.070081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.070081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.902759 (E_RNA) where: Base-Base interactions energy: -742.539 where: short stacking energy: -297.919 Base-Backbone interact. energy: -1.357 local terms energy: -310.006718 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -66.124 flat angles C4'-P-C4' energy: -70.046 flat angles P-C4'-P energy: -47.235 tors. eta vs tors. theta energy: -79.427 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1040.897271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.897271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.832876 (E_RNA) where: Base-Base interactions energy: -710.202 where: short stacking energy: -303.553 Base-Backbone interact. energy: -1.518 local terms energy: -330.113526 where: bonds (distance) C4'-P energy: -61.702 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -75.403 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -98.269 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: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1007.718502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.718502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.223649 (E_RNA) where: Base-Base interactions energy: -716.863 where: short stacking energy: -300.015 Base-Backbone interact. energy: 0.496 local terms energy: -291.856751 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -67.375 flat angles C4'-P-C4' energy: -59.890 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -79.988 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: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -986.750588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.750588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.088555 (E_RNA) where: Base-Base interactions energy: -678.691 where: short stacking energy: -274.907 Base-Backbone interact. energy: -0.482 local terms energy: -308.915355 where: bonds (distance) C4'-P energy: -63.515 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -67.493 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -80.471 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: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1336.931753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.931753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.739151 (E_RNA) where: Base-Base interactions energy: -926.100 where: short stacking energy: -396.831 Base-Backbone interact. energy: -1.659 local terms energy: -411.979798 where: bonds (distance) C4'-P energy: -76.759 bonds (distance) P-C4' energy: -77.253 flat angles C4'-P-C4' energy: -82.772 flat angles P-C4'-P energy: -56.750 tors. eta vs tors. theta energy: -118.445 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: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1313.623811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.623811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.932354 (E_RNA) where: Base-Base interactions energy: -920.799 where: short stacking energy: -376.519 Base-Backbone interact. energy: -2.395 local terms energy: -395.738628 where: bonds (distance) C4'-P energy: -75.098 bonds (distance) P-C4' energy: -61.742 flat angles C4'-P-C4' energy: -83.984 flat angles P-C4'-P energy: -52.822 tors. eta vs tors. theta energy: -122.093 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1282.585011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.585011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.726921 (E_RNA) where: Base-Base interactions energy: -915.861 where: short stacking energy: -369.729 Base-Backbone interact. energy: -2.121 local terms energy: -365.744755 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -63.539 flat angles C4'-P-C4' energy: -74.260 flat angles P-C4'-P energy: -56.192 tors. eta vs tors. theta energy: -108.387 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1224.135857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.135857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.482120 (E_RNA) where: Base-Base interactions energy: -866.224 where: short stacking energy: -349.838 Base-Backbone interact. energy: -1.908 local terms energy: -357.350321 where: bonds (distance) C4'-P energy: -65.376 bonds (distance) P-C4' energy: -69.370 flat angles C4'-P-C4' energy: -76.711 flat angles P-C4'-P energy: -47.573 tors. eta vs tors. theta energy: -98.321 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: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1236.736879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.736879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.358350 (E_RNA) where: Base-Base interactions energy: -864.732 where: short stacking energy: -358.452 Base-Backbone interact. energy: -0.379 local terms energy: -373.246826 where: bonds (distance) C4'-P energy: -66.818 bonds (distance) P-C4' energy: -60.063 flat angles C4'-P-C4' energy: -78.162 flat angles P-C4'-P energy: -58.322 tors. eta vs tors. theta energy: -109.882 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: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1178.211222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.211222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.750316 (E_RNA) where: Base-Base interactions energy: -816.108 where: short stacking energy: -348.674 Base-Backbone interact. energy: -2.813 local terms energy: -363.829730 where: bonds (distance) C4'-P energy: -66.486 bonds (distance) P-C4' energy: -63.235 flat angles C4'-P-C4' energy: -80.981 flat angles P-C4'-P energy: -46.532 tors. eta vs tors. theta energy: -106.596 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1062.846081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.846081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.690539 (E_RNA) where: Base-Base interactions energy: -741.690 where: short stacking energy: -304.091 Base-Backbone interact. energy: 1.360 local terms energy: -323.360413 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -70.426 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -92.080 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1032.330819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.330819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.686217 (E_RNA) where: Base-Base interactions energy: -712.392 where: short stacking energy: -310.880 Base-Backbone interact. energy: -0.766 local terms energy: -320.528225 where: bonds (distance) C4'-P energy: -73.738 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -87.062 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -998.138238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.138238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.215084 (E_RNA) where: Base-Base interactions energy: -691.116 where: short stacking energy: -290.808 Base-Backbone interact. energy: -1.619 local terms energy: -306.479242 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -69.104 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -95.730 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: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -979.358878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.358878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.181958 (E_RNA) where: Base-Base interactions energy: -666.277 where: short stacking energy: -274.853 Base-Backbone interact. energy: -0.736 local terms energy: -314.168899 where: bonds (distance) C4'-P energy: -69.981 bonds (distance) P-C4' energy: -61.744 flat angles C4'-P-C4' energy: -71.495 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -78.075 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: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1336.589319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.589319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.930387 (E_RNA) where: Base-Base interactions energy: -948.031 where: short stacking energy: -398.282 Base-Backbone interact. energy: -1.786 local terms energy: -388.112841 where: bonds (distance) C4'-P energy: -70.782 bonds (distance) P-C4' energy: -63.118 flat angles C4'-P-C4' energy: -79.898 flat angles P-C4'-P energy: -54.085 tors. eta vs tors. theta energy: -120.230 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1334.771017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.771017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.359854 (E_RNA) where: Base-Base interactions energy: -954.557 where: short stacking energy: -386.871 Base-Backbone interact. energy: -2.291 local terms energy: -381.511627 where: bonds (distance) C4'-P energy: -70.063 bonds (distance) P-C4' energy: -62.891 flat angles C4'-P-C4' energy: -86.452 flat angles P-C4'-P energy: -45.023 tors. eta vs tors. theta energy: -117.083 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1281.208050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.208050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.548191 (E_RNA) where: Base-Base interactions energy: -911.235 where: short stacking energy: -383.068 Base-Backbone interact. energy: -0.796 local terms energy: -369.517496 where: bonds (distance) C4'-P energy: -61.674 bonds (distance) P-C4' energy: -63.785 flat angles C4'-P-C4' energy: -78.646 flat angles P-C4'-P energy: -51.409 tors. eta vs tors. theta energy: -114.003 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: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1211.383627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.383627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.297433 (E_RNA) where: Base-Base interactions energy: -837.936 where: short stacking energy: -359.225 Base-Backbone interact. energy: 0.743 local terms energy: -375.103874 where: bonds (distance) C4'-P energy: -62.128 bonds (distance) P-C4' energy: -68.801 flat angles C4'-P-C4' energy: -77.297 flat angles P-C4'-P energy: -58.115 tors. eta vs tors. theta energy: -108.763 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1223.814940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.814940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.942976 (E_RNA) where: Base-Base interactions energy: -878.327 where: short stacking energy: -357.780 Base-Backbone interact. energy: -0.695 local terms energy: -345.921045 where: bonds (distance) C4'-P energy: -58.273 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -74.398 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -109.712 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1141.892144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.892144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.038561 (E_RNA) where: Base-Base interactions energy: -792.687 where: short stacking energy: -355.981 Base-Backbone interact. energy: -1.610 local terms energy: -349.741889 where: bonds (distance) C4'-P energy: -60.435 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -77.129 flat angles P-C4'-P energy: -50.518 tors. eta vs tors. theta energy: -111.091 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: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1007.199482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.199482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.756580 (E_RNA) where: Base-Base interactions energy: -681.405 where: short stacking energy: -277.002 Base-Backbone interact. energy: -2.015 local terms energy: -325.336861 where: bonds (distance) C4'-P energy: -64.873 bonds (distance) P-C4' energy: -65.993 flat angles C4'-P-C4' energy: -67.274 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -82.153 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: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1044.626194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.626194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.459114 (E_RNA) where: Base-Base interactions energy: -719.005 where: short stacking energy: -307.698 Base-Backbone interact. energy: -1.099 local terms energy: -326.355229 where: bonds (distance) C4'-P energy: -68.855 bonds (distance) P-C4' energy: -62.687 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -45.329 tors. eta vs tors. theta energy: -90.837 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: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -950.357514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.357514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.346665 (E_RNA) where: Base-Base interactions energy: -656.512 where: short stacking energy: -277.656 Base-Backbone interact. energy: 1.376 local terms energy: -297.209992 where: bonds (distance) C4'-P energy: -53.852 bonds (distance) P-C4' energy: -62.492 flat angles C4'-P-C4' energy: -69.857 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -77.602 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -945.887270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.887270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.741630 (E_RNA) where: Base-Base interactions energy: -661.096 where: short stacking energy: -285.582 Base-Backbone interact. energy: 5.283 local terms energy: -290.928477 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -81.737 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1333.391368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.391368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.094232 (E_RNA) where: Base-Base interactions energy: -931.212 where: short stacking energy: -381.789 Base-Backbone interact. energy: 0.592 local terms energy: -403.474147 where: bonds (distance) C4'-P energy: -68.556 bonds (distance) P-C4' energy: -73.905 flat angles C4'-P-C4' energy: -84.112 flat angles P-C4'-P energy: -54.196 tors. eta vs tors. theta energy: -122.706 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1336.400339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.400339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.655566 (E_RNA) where: Base-Base interactions energy: -956.639 where: short stacking energy: -389.750 Base-Backbone interact. energy: -2.043 local terms energy: -380.973129 where: bonds (distance) C4'-P energy: -77.272 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -80.206 flat angles P-C4'-P energy: -55.286 tors. eta vs tors. theta energy: -108.157 Dist. restrs. and SS energy: 3.255 (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: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1272.276780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.276780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.585725 (E_RNA) where: Base-Base interactions energy: -903.179 where: short stacking energy: -358.957 Base-Backbone interact. energy: -1.666 local terms energy: -367.740675 where: bonds (distance) C4'-P energy: -70.189 bonds (distance) P-C4' energy: -73.204 flat angles C4'-P-C4' energy: -75.552 flat angles P-C4'-P energy: -45.884 tors. eta vs tors. theta energy: -102.912 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1211.945056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.945056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.535545 (E_RNA) where: Base-Base interactions energy: -845.799 where: short stacking energy: -358.263 Base-Backbone interact. energy: -1.192 local terms energy: -365.544777 where: bonds (distance) C4'-P energy: -64.042 bonds (distance) P-C4' energy: -64.615 flat angles C4'-P-C4' energy: -74.378 flat angles P-C4'-P energy: -51.773 tors. eta vs tors. theta energy: -110.736 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: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1193.719987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.719987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.787848 (E_RNA) where: Base-Base interactions energy: -832.563 where: short stacking energy: -338.539 Base-Backbone interact. energy: -3.120 local terms energy: -359.104434 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -75.832 flat angles C4'-P-C4' energy: -76.740 flat angles P-C4'-P energy: -47.246 tors. eta vs tors. theta energy: -102.702 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: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1153.139459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.139459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.373836 (E_RNA) where: Base-Base interactions energy: -795.304 where: short stacking energy: -345.536 Base-Backbone interact. energy: -2.080 local terms energy: -356.990145 where: bonds (distance) C4'-P energy: -58.276 bonds (distance) P-C4' energy: -76.249 flat angles C4'-P-C4' energy: -68.454 flat angles P-C4'-P energy: -41.651 tors. eta vs tors. theta energy: -112.360 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1052.531056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.531056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.469584 (E_RNA) where: Base-Base interactions energy: -726.966 where: short stacking energy: -316.653 Base-Backbone interact. energy: -0.726 local terms energy: -325.777617 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -69.869 flat angles C4'-P-C4' energy: -68.950 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -91.148 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: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1020.578525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.578525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.086626 (E_RNA) where: Base-Base interactions energy: -698.144 where: short stacking energy: -302.717 Base-Backbone interact. energy: -0.660 local terms energy: -323.283394 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -62.302 flat angles C4'-P-C4' energy: -65.984 flat angles P-C4'-P energy: -47.424 tors. eta vs tors. theta energy: -93.465 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: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -974.970438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.970438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.607814 (E_RNA) where: Base-Base interactions energy: -680.970 where: short stacking energy: -282.191 Base-Backbone interact. energy: -0.567 local terms energy: -295.070320 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -81.214 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -994.911311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.911311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.026491 (E_RNA) where: Base-Base interactions energy: -709.588 where: short stacking energy: -311.392 Base-Backbone interact. energy: -0.859 local terms energy: -285.579219 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -45.024 tors. eta vs tors. theta energy: -98.228 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1345.978078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.978078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.483232 (E_RNA) where: Base-Base interactions energy: -936.257 where: short stacking energy: -386.421 Base-Backbone interact. energy: -1.961 local terms energy: -408.264586 where: bonds (distance) C4'-P energy: -69.040 bonds (distance) P-C4' energy: -75.417 flat angles C4'-P-C4' energy: -82.779 flat angles P-C4'-P energy: -60.733 tors. eta vs tors. theta energy: -120.294 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1332.604959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.604959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.106167 (E_RNA) where: Base-Base interactions energy: -952.898 where: short stacking energy: -364.216 Base-Backbone interact. energy: -1.977 local terms energy: -378.230908 where: bonds (distance) C4'-P energy: -63.791 bonds (distance) P-C4' energy: -69.675 flat angles C4'-P-C4' energy: -82.169 flat angles P-C4'-P energy: -54.093 tors. eta vs tors. theta energy: -108.503 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: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1247.824987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.824987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.405688 (E_RNA) where: Base-Base interactions energy: -856.163 where: short stacking energy: -369.135 Base-Backbone interact. energy: -1.045 local terms energy: -391.197828 where: bonds (distance) C4'-P energy: -65.988 bonds (distance) P-C4' energy: -74.638 flat angles C4'-P-C4' energy: -84.314 flat angles P-C4'-P energy: -58.533 tors. eta vs tors. theta energy: -107.724 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1251.110631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.110631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.662107 (E_RNA) where: Base-Base interactions energy: -873.239 where: short stacking energy: -380.487 Base-Backbone interact. energy: -2.968 local terms energy: -375.454466 where: bonds (distance) C4'-P energy: -71.562 bonds (distance) P-C4' energy: -57.703 flat angles C4'-P-C4' energy: -79.357 flat angles P-C4'-P energy: -51.018 tors. eta vs tors. theta energy: -115.814 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1206.693914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.693914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.440808 (E_RNA) where: Base-Base interactions energy: -849.155 where: short stacking energy: -350.250 Base-Backbone interact. energy: 1.844 local terms energy: -360.130280 where: bonds (distance) C4'-P energy: -64.057 bonds (distance) P-C4' energy: -64.967 flat angles C4'-P-C4' energy: -78.027 flat angles P-C4'-P energy: -45.946 tors. eta vs tors. theta energy: -107.133 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: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1098.504655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.504655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.431837 (E_RNA) where: Base-Base interactions energy: -759.735 where: short stacking energy: -317.227 Base-Backbone interact. energy: -1.152 local terms energy: -340.544617 where: bonds (distance) C4'-P energy: -57.004 bonds (distance) P-C4' energy: -67.709 flat angles C4'-P-C4' energy: -74.636 flat angles P-C4'-P energy: -49.150 tors. eta vs tors. theta energy: -92.045 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: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1044.071414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.071414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.284303 (E_RNA) where: Base-Base interactions energy: -715.244 where: short stacking energy: -300.487 Base-Backbone interact. energy: -0.246 local terms energy: -329.794732 where: bonds (distance) C4'-P energy: -55.940 bonds (distance) P-C4' energy: -73.485 flat angles C4'-P-C4' energy: -74.701 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -85.642 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1026.287782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.287782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.736883 (E_RNA) where: Base-Base interactions energy: -703.212 where: short stacking energy: -294.053 Base-Backbone interact. energy: -0.652 local terms energy: -324.873627 where: bonds (distance) C4'-P energy: -60.866 bonds (distance) P-C4' energy: -55.566 flat angles C4'-P-C4' energy: -74.239 flat angles P-C4'-P energy: -48.146 tors. eta vs tors. theta energy: -86.056 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: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1016.136691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.136691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.359072 (E_RNA) where: Base-Base interactions energy: -721.366 where: short stacking energy: -298.344 Base-Backbone interact. energy: -0.091 local terms energy: -296.901561 where: bonds (distance) C4'-P energy: -57.589 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -65.484 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -93.372 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -956.482946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.482946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.694152 (E_RNA) where: Base-Base interactions energy: -672.383 where: short stacking energy: -261.545 Base-Backbone interact. energy: 1.013 local terms energy: -286.323457 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -57.264 flat angles C4'-P-C4' energy: -65.289 flat angles P-C4'-P energy: -46.057 tors. eta vs tors. theta energy: -70.081 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: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1347.052711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.052711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.271297 (E_RNA) where: Base-Base interactions energy: -940.817 where: short stacking energy: -388.534 Base-Backbone interact. energy: -0.018 local terms energy: -407.435989 where: bonds (distance) C4'-P energy: -79.582 bonds (distance) P-C4' energy: -71.263 flat angles C4'-P-C4' energy: -82.167 flat angles P-C4'-P energy: -53.819 tors. eta vs tors. theta energy: -120.606 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1322.100975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.100975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.339632 (E_RNA) where: Base-Base interactions energy: -939.420 where: short stacking energy: -394.710 Base-Backbone interact. energy: -1.328 local terms energy: -382.591070 where: bonds (distance) C4'-P energy: -67.725 bonds (distance) P-C4' energy: -67.438 flat angles C4'-P-C4' energy: -67.438 flat angles P-C4'-P energy: -62.265 tors. eta vs tors. theta energy: -117.725 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1247.829946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.829946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.330215 (E_RNA) where: Base-Base interactions energy: -871.979 where: short stacking energy: -384.848 Base-Backbone interact. energy: 0.283 local terms energy: -377.634749 where: bonds (distance) C4'-P energy: -65.196 bonds (distance) P-C4' energy: -60.632 flat angles C4'-P-C4' energy: -82.056 flat angles P-C4'-P energy: -55.909 tors. eta vs tors. theta energy: -113.842 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: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1223.099568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.099568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.946792 (E_RNA) where: Base-Base interactions energy: -847.117 where: short stacking energy: -348.694 Base-Backbone interact. energy: -0.580 local terms energy: -376.249756 where: bonds (distance) C4'-P energy: -69.518 bonds (distance) P-C4' energy: -67.672 flat angles C4'-P-C4' energy: -78.450 flat angles P-C4'-P energy: -55.925 tors. eta vs tors. theta energy: -104.683 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1172.514383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.514383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.538232 (E_RNA) where: Base-Base interactions energy: -834.212 where: short stacking energy: -341.918 Base-Backbone interact. energy: 4.275 local terms energy: -343.601250 where: bonds (distance) C4'-P energy: -61.371 bonds (distance) P-C4' energy: -68.636 flat angles C4'-P-C4' energy: -65.770 flat angles P-C4'-P energy: -50.574 tors. eta vs tors. theta energy: -97.250 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: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1133.026418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.026418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.294849 (E_RNA) where: Base-Base interactions energy: -784.861 where: short stacking energy: -334.978 Base-Backbone interact. energy: -0.813 local terms energy: -348.620433 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -58.543 flat angles C4'-P-C4' energy: -70.573 flat angles P-C4'-P energy: -52.954 tors. eta vs tors. theta energy: -108.836 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1060.961795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.961795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.979357 (E_RNA) where: Base-Base interactions energy: -723.302 where: short stacking energy: -316.180 Base-Backbone interact. energy: -1.613 local terms energy: -338.064761 where: bonds (distance) C4'-P energy: -62.089 bonds (distance) P-C4' energy: -67.974 flat angles C4'-P-C4' energy: -70.790 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -94.227 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: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1009.716250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.716250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.971986 (E_RNA) where: Base-Base interactions energy: -698.554 where: short stacking energy: -276.511 Base-Backbone interact. energy: 3.372 local terms energy: -315.789759 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -68.475 flat angles C4'-P-C4' energy: -69.501 flat angles P-C4'-P energy: -52.129 tors. eta vs tors. theta energy: -80.079 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: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1013.448040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.448040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.972035 (E_RNA) where: Base-Base interactions energy: -713.120 where: short stacking energy: -270.971 Base-Backbone interact. energy: -0.357 local terms energy: -301.494737 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -67.816 flat angles P-C4'-P energy: -46.885 tors. eta vs tors. theta energy: -81.150 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: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -964.423988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.423988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.373430 (E_RNA) where: Base-Base interactions energy: -666.367 where: short stacking energy: -272.850 Base-Backbone interact. energy: -0.606 local terms energy: -298.401298 where: bonds (distance) C4'-P energy: -72.611 bonds (distance) P-C4' energy: -59.140 flat angles C4'-P-C4' energy: -63.045 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -66.406 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: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1342.488423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.488423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.886267 (E_RNA) where: Base-Base interactions energy: -951.370 where: short stacking energy: -391.181 Base-Backbone interact. energy: -1.884 local terms energy: -389.632110 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -65.779 flat angles C4'-P-C4' energy: -81.577 flat angles P-C4'-P energy: -57.777 tors. eta vs tors. theta energy: -120.477 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1307.809400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.809400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.284361 (E_RNA) where: Base-Base interactions energy: -923.304 where: short stacking energy: -369.567 Base-Backbone interact. energy: -3.341 local terms energy: -381.638930 where: bonds (distance) C4'-P energy: -62.158 bonds (distance) P-C4' energy: -80.321 flat angles C4'-P-C4' energy: -77.527 flat angles P-C4'-P energy: -49.800 tors. eta vs tors. theta energy: -111.832 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1260.869328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.869328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.178813 (E_RNA) where: Base-Base interactions energy: -882.709 where: short stacking energy: -378.042 Base-Backbone interact. energy: -1.892 local terms energy: -377.577873 where: bonds (distance) C4'-P energy: -60.466 bonds (distance) P-C4' energy: -65.993 flat angles C4'-P-C4' energy: -82.098 flat angles P-C4'-P energy: -51.128 tors. eta vs tors. theta energy: -117.893 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: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1244.212010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.212010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.055904 (E_RNA) where: Base-Base interactions energy: -880.821 where: short stacking energy: -376.421 Base-Backbone interact. energy: 1.793 local terms energy: -366.027700 where: bonds (distance) C4'-P energy: -63.431 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -78.912 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -118.378 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: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1186.294316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.294316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.169547 (E_RNA) where: Base-Base interactions energy: -812.222 where: short stacking energy: -360.531 Base-Backbone interact. energy: -1.233 local terms energy: -374.714359 where: bonds (distance) C4'-P energy: -64.915 bonds (distance) P-C4' energy: -69.600 flat angles C4'-P-C4' energy: -78.455 flat angles P-C4'-P energy: -54.707 tors. eta vs tors. theta energy: -107.038 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: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1145.151903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.151903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.576044 (E_RNA) where: Base-Base interactions energy: -800.856 where: short stacking energy: -328.049 Base-Backbone interact. energy: -0.631 local terms energy: -345.088867 where: bonds (distance) C4'-P energy: -68.910 bonds (distance) P-C4' energy: -67.551 flat angles C4'-P-C4' energy: -66.424 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -96.405 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: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1068.525397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.525397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.705152 (E_RNA) where: Base-Base interactions energy: -735.210 where: short stacking energy: -300.911 Base-Backbone interact. energy: -0.695 local terms energy: -333.799970 where: bonds (distance) C4'-P energy: -59.650 bonds (distance) P-C4' energy: -61.058 flat angles C4'-P-C4' energy: -74.738 flat angles P-C4'-P energy: -46.660 tors. eta vs tors. theta energy: -91.693 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1030.423063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.423063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.972013 (E_RNA) where: Base-Base interactions energy: -695.301 where: short stacking energy: -287.404 Base-Backbone interact. energy: 0.916 local terms energy: -336.587248 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -63.809 flat angles C4'-P-C4' energy: -70.738 flat angles P-C4'-P energy: -59.308 tors. eta vs tors. theta energy: -82.444 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1019.362971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.362971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.548942 (E_RNA) where: Base-Base interactions energy: -713.435 where: short stacking energy: -287.883 Base-Backbone interact. energy: -1.558 local terms energy: -305.555541 where: bonds (distance) C4'-P energy: -57.705 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -69.613 flat angles P-C4'-P energy: -45.324 tors. eta vs tors. theta energy: -84.521 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: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -942.992667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.992667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.316389 (E_RNA) where: Base-Base interactions energy: -644.481 where: short stacking energy: -268.928 Base-Backbone interact. energy: -0.604 local terms energy: -299.231799 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -70.272 flat angles P-C4'-P energy: -54.293 tors. eta vs tors. theta energy: -84.671 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1333.965391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.965391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.179592 (E_RNA) where: Base-Base interactions energy: -926.371 where: short stacking energy: -399.764 Base-Backbone interact. energy: -0.965 local terms energy: -407.843133 where: bonds (distance) C4'-P energy: -66.448 bonds (distance) P-C4' energy: -78.366 flat angles C4'-P-C4' energy: -82.664 flat angles P-C4'-P energy: -54.225 tors. eta vs tors. theta energy: -126.140 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1313.742832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.742832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.024172 (E_RNA) where: Base-Base interactions energy: -937.443 where: short stacking energy: -383.016 Base-Backbone interact. energy: -2.254 local terms energy: -374.327853 where: bonds (distance) C4'-P energy: -63.009 bonds (distance) P-C4' energy: -63.392 flat angles C4'-P-C4' energy: -80.629 flat angles P-C4'-P energy: -51.370 tors. eta vs tors. theta energy: -115.928 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: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1252.011882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.011882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.234482 (E_RNA) where: Base-Base interactions energy: -864.796 where: short stacking energy: -379.608 Base-Backbone interact. energy: -0.688 local terms energy: -387.750846 where: bonds (distance) C4'-P energy: -65.763 bonds (distance) P-C4' energy: -69.053 flat angles C4'-P-C4' energy: -83.462 flat angles P-C4'-P energy: -54.846 tors. eta vs tors. theta energy: -114.626 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: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1227.786692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.786692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.337444 (E_RNA) where: Base-Base interactions energy: -856.057 where: short stacking energy: -360.692 Base-Backbone interact. energy: 3.309 local terms energy: -376.589450 where: bonds (distance) C4'-P energy: -65.905 bonds (distance) P-C4' energy: -71.051 flat angles C4'-P-C4' energy: -77.438 flat angles P-C4'-P energy: -53.247 tors. eta vs tors. theta energy: -108.948 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1196.895324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.895324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.523071 (E_RNA) where: Base-Base interactions energy: -849.177 where: short stacking energy: -354.501 Base-Backbone interact. energy: 0.291 local terms energy: -348.636664 where: bonds (distance) C4'-P energy: -62.189 bonds (distance) P-C4' energy: -54.986 flat angles C4'-P-C4' energy: -69.727 flat angles P-C4'-P energy: -56.344 tors. eta vs tors. theta energy: -105.391 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1178.385890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.385890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.846912 (E_RNA) where: Base-Base interactions energy: -827.971 where: short stacking energy: -357.698 Base-Backbone interact. energy: -0.064 local terms energy: -350.812048 where: bonds (distance) C4'-P energy: -66.949 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -73.747 flat angles P-C4'-P energy: -48.756 tors. eta vs tors. theta energy: -108.653 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1070.774905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.774905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.178298 (E_RNA) where: Base-Base interactions energy: -741.620 where: short stacking energy: -312.328 Base-Backbone interact. energy: -1.094 local terms energy: -331.463744 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -61.478 flat angles C4'-P-C4' energy: -76.308 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -93.941 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: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1000.002083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.002083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.552606 (E_RNA) where: Base-Base interactions energy: -695.440 where: short stacking energy: -287.025 Base-Backbone interact. energy: -0.208 local terms energy: -306.904052 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -66.702 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -92.314 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -974.652003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.652003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.185944 (E_RNA) where: Base-Base interactions energy: -707.123 where: short stacking energy: -263.258 Base-Backbone interact. energy: -1.519 local terms energy: -266.543790 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -66.949 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -930.698703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.698703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.866657 (E_RNA) where: Base-Base interactions energy: -641.861 where: short stacking energy: -267.157 Base-Backbone interact. energy: -0.561 local terms energy: -289.444813 where: bonds (distance) C4'-P energy: -55.829 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -70.366 flat angles P-C4'-P energy: -41.815 tors. eta vs tors. theta energy: -67.900 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: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1344.052598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.052598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.621664 (E_RNA) where: Base-Base interactions energy: -944.390 where: short stacking energy: -398.478 Base-Backbone interact. energy: -1.430 local terms energy: -398.802089 where: bonds (distance) C4'-P energy: -64.189 bonds (distance) P-C4' energy: -70.803 flat angles C4'-P-C4' energy: -89.106 flat angles P-C4'-P energy: -50.171 tors. eta vs tors. theta energy: -124.533 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1305.035535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.035535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.784409 (E_RNA) where: Base-Base interactions energy: -919.788 where: short stacking energy: -374.725 Base-Backbone interact. energy: -0.580 local terms energy: -385.416508 where: bonds (distance) C4'-P energy: -67.887 bonds (distance) P-C4' energy: -64.700 flat angles C4'-P-C4' energy: -80.333 flat angles P-C4'-P energy: -56.072 tors. eta vs tors. theta energy: -116.425 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: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1264.642878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.642878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.313670 (E_RNA) where: Base-Base interactions energy: -869.665 where: short stacking energy: -357.740 Base-Backbone interact. energy: 0.345 local terms energy: -396.993387 where: bonds (distance) C4'-P energy: -73.476 bonds (distance) P-C4' energy: -69.466 flat angles C4'-P-C4' energy: -85.987 flat angles P-C4'-P energy: -55.095 tors. eta vs tors. theta energy: -112.969 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: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1236.442819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.442819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.098830 (E_RNA) where: Base-Base interactions energy: -852.590 where: short stacking energy: -362.314 Base-Backbone interact. energy: -0.850 local terms energy: -383.659037 where: bonds (distance) C4'-P energy: -68.514 bonds (distance) P-C4' energy: -78.989 flat angles C4'-P-C4' energy: -77.150 flat angles P-C4'-P energy: -45.075 tors. eta vs tors. theta energy: -113.932 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1216.189022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.189022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.070668 (E_RNA) where: Base-Base interactions energy: -862.837 where: short stacking energy: -352.968 Base-Backbone interact. energy: -1.090 local terms energy: -353.144396 where: bonds (distance) C4'-P energy: -62.235 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -75.618 flat angles P-C4'-P energy: -48.639 tors. eta vs tors. theta energy: -110.221 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: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1176.248994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.248994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.648624 (E_RNA) where: Base-Base interactions energy: -813.397 where: short stacking energy: -342.552 Base-Backbone interact. energy: -0.156 local terms energy: -364.095705 where: bonds (distance) C4'-P energy: -71.878 bonds (distance) P-C4' energy: -74.776 flat angles C4'-P-C4' energy: -75.785 flat angles P-C4'-P energy: -45.481 tors. eta vs tors. theta energy: -96.176 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1100.412005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.412005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.612044 (E_RNA) where: Base-Base interactions energy: -754.759 where: short stacking energy: -314.033 Base-Backbone interact. energy: -0.338 local terms energy: -346.514166 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -78.992 flat angles C4'-P-C4' energy: -73.007 flat angles P-C4'-P energy: -45.380 tors. eta vs tors. theta energy: -90.576 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1037.651602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.651602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.440408 (E_RNA) where: Base-Base interactions energy: -723.765 where: short stacking energy: -305.201 Base-Backbone interact. energy: 1.176 local terms energy: -315.851364 where: bonds (distance) C4'-P energy: -55.220 bonds (distance) P-C4' energy: -58.977 flat angles C4'-P-C4' energy: -71.035 flat angles P-C4'-P energy: -45.249 tors. eta vs tors. theta energy: -85.372 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -954.047035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.047035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.459834 (E_RNA) where: Base-Base interactions energy: -658.299 where: short stacking energy: -277.172 Base-Backbone interact. energy: -2.244 local terms energy: -294.917273 where: bonds (distance) C4'-P energy: -56.130 bonds (distance) P-C4' energy: -66.327 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -75.499 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -985.018248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.018248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.648666 (E_RNA) where: Base-Base interactions energy: -689.209 where: short stacking energy: -273.511 Base-Backbone interact. energy: -1.353 local terms energy: -296.086162 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -65.517 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -81.221 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: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1344.153023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.153023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.597850 (E_RNA) where: Base-Base interactions energy: -944.393 where: short stacking energy: -401.142 Base-Backbone interact. energy: -3.250 local terms energy: -396.954975 where: bonds (distance) C4'-P energy: -73.520 bonds (distance) P-C4' energy: -62.257 flat angles C4'-P-C4' energy: -79.408 flat angles P-C4'-P energy: -61.265 tors. eta vs tors. theta energy: -120.504 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1301.943745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.943745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.088298 (E_RNA) where: Base-Base interactions energy: -920.186 where: short stacking energy: -373.114 Base-Backbone interact. energy: -1.600 local terms energy: -381.302391 where: bonds (distance) C4'-P energy: -62.878 bonds (distance) P-C4' energy: -70.394 flat angles C4'-P-C4' energy: -85.759 flat angles P-C4'-P energy: -57.458 tors. eta vs tors. theta energy: -104.815 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1245.600315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.600315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.229609 (E_RNA) where: Base-Base interactions energy: -867.967 where: short stacking energy: -374.364 Base-Backbone interact. energy: -0.017 local terms energy: -378.245583 where: bonds (distance) C4'-P energy: -63.172 bonds (distance) P-C4' energy: -69.024 flat angles C4'-P-C4' energy: -86.498 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -115.796 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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1248.804792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.804792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.117120 (E_RNA) where: Base-Base interactions energy: -876.680 where: short stacking energy: -353.868 Base-Backbone interact. energy: 0.159 local terms energy: -372.596366 where: bonds (distance) C4'-P energy: -76.265 bonds (distance) P-C4' energy: -56.877 flat angles C4'-P-C4' energy: -78.125 flat angles P-C4'-P energy: -55.970 tors. eta vs tors. theta energy: -105.360 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1187.421465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.421465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.857146 (E_RNA) where: Base-Base interactions energy: -843.003 where: short stacking energy: -352.142 Base-Backbone interact. energy: 2.639 local terms energy: -347.493623 where: bonds (distance) C4'-P energy: -60.388 bonds (distance) P-C4' energy: -66.639 flat angles C4'-P-C4' energy: -74.810 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -99.771 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: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1159.703338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.703338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.786716 (E_RNA) where: Base-Base interactions energy: -829.332 where: short stacking energy: -350.108 Base-Backbone interact. energy: 1.035 local terms energy: -332.488805 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -74.590 flat angles P-C4'-P energy: -57.377 tors. eta vs tors. theta energy: -94.820 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1084.062283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.062283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.859136 (E_RNA) where: Base-Base interactions energy: -750.405 where: short stacking energy: -316.157 Base-Backbone interact. energy: -0.763 local terms energy: -333.690891 where: bonds (distance) C4'-P energy: -60.260 bonds (distance) P-C4' energy: -61.757 flat angles C4'-P-C4' energy: -73.350 flat angles P-C4'-P energy: -47.232 tors. eta vs tors. theta energy: -91.092 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: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1002.889791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.889791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.432475 (E_RNA) where: Base-Base interactions energy: -688.757 where: short stacking energy: -283.615 Base-Backbone interact. energy: -0.460 local terms energy: -315.215964 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -72.379 flat angles C4'-P-C4' energy: -61.021 flat angles P-C4'-P energy: -46.748 tors. eta vs tors. theta energy: -81.084 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: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -986.061251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.061251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.246296 (E_RNA) where: Base-Base interactions energy: -670.621 where: short stacking energy: -293.620 Base-Backbone interact. energy: -1.528 local terms energy: -316.097275 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -60.624 flat angles C4'-P-C4' energy: -67.138 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -92.602 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: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -976.632864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.632864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.894112 (E_RNA) where: Base-Base interactions energy: -699.663 where: short stacking energy: -290.696 Base-Backbone interact. energy: -1.634 local terms energy: -276.597763 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -67.368 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -82.029 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: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1344.013546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.013546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.459863 (E_RNA) where: Base-Base interactions energy: -942.307 where: short stacking energy: -402.710 Base-Backbone interact. energy: -2.004 local terms energy: -400.148918 where: bonds (distance) C4'-P energy: -65.397 bonds (distance) P-C4' energy: -78.958 flat angles C4'-P-C4' energy: -80.852 flat angles P-C4'-P energy: -50.799 tors. eta vs tors. theta energy: -124.142 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1321.730263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.730263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.232097 (E_RNA) where: Base-Base interactions energy: -942.620 where: short stacking energy: -381.048 Base-Backbone interact. energy: -1.746 local terms energy: -378.865633 where: bonds (distance) C4'-P energy: -64.267 bonds (distance) P-C4' energy: -65.433 flat angles C4'-P-C4' energy: -79.600 flat angles P-C4'-P energy: -53.600 tors. eta vs tors. theta energy: -115.965 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: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1277.691514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.691514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.104480 (E_RNA) where: Base-Base interactions energy: -897.630 where: short stacking energy: -382.200 Base-Backbone interact. energy: -0.290 local terms energy: -380.184367 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -73.014 flat angles C4'-P-C4' energy: -85.126 flat angles P-C4'-P energy: -48.068 tors. eta vs tors. theta energy: -115.716 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1247.361986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.361986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.740313 (E_RNA) where: Base-Base interactions energy: -861.212 where: short stacking energy: -359.778 Base-Backbone interact. energy: -0.760 local terms energy: -385.768798 where: bonds (distance) C4'-P energy: -74.697 bonds (distance) P-C4' energy: -70.410 flat angles C4'-P-C4' energy: -69.283 flat angles P-C4'-P energy: -55.901 tors. eta vs tors. theta energy: -115.478 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1175.079611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.079611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.758485 (E_RNA) where: Base-Base interactions energy: -823.820 where: short stacking energy: -371.566 Base-Backbone interact. energy: -0.099 local terms energy: -351.839711 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -65.418 flat angles C4'-P-C4' energy: -78.410 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -112.886 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1140.556410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.556410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.405241 (E_RNA) where: Base-Base interactions energy: -801.667 where: short stacking energy: -336.153 Base-Backbone interact. energy: 0.931 local terms energy: -340.669717 where: bonds (distance) C4'-P energy: -57.214 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -81.798 flat angles P-C4'-P energy: -50.871 tors. eta vs tors. theta energy: -95.722 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1028.831924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.831924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.938688 (E_RNA) where: Base-Base interactions energy: -717.961 where: short stacking energy: -309.602 Base-Backbone interact. energy: -0.707 local terms energy: -311.271124 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -72.997 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -85.215 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -997.930515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.930515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.384477 (E_RNA) where: Base-Base interactions energy: -699.005 where: short stacking energy: -286.623 Base-Backbone interact. energy: -0.794 local terms energy: -299.584926 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -52.528 tors. eta vs tors. theta energy: -78.261 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: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -987.496425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.496425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.282722 (E_RNA) where: Base-Base interactions energy: -683.195 where: short stacking energy: -276.930 Base-Backbone interact. energy: -1.334 local terms energy: -304.753211 where: bonds (distance) C4'-P energy: -61.311 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -69.949 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -85.264 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: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -946.606445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.606445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.140767 (E_RNA) where: Base-Base interactions energy: -637.572 where: short stacking energy: -266.719 Base-Backbone interact. energy: -0.256 local terms energy: -310.312704 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -74.648 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -85.488 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: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1366.155276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.155276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.786596 (E_RNA) where: Base-Base interactions energy: -938.981 where: short stacking energy: -401.246 Base-Backbone interact. energy: -1.725 local terms energy: -426.080974 where: bonds (distance) C4'-P energy: -79.450 bonds (distance) P-C4' energy: -76.213 flat angles C4'-P-C4' energy: -84.198 flat angles P-C4'-P energy: -65.984 tors. eta vs tors. theta energy: -120.235 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: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1317.244975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.244975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.339698 (E_RNA) where: Base-Base interactions energy: -929.213 where: short stacking energy: -376.353 Base-Backbone interact. energy: -1.242 local terms energy: -387.885244 where: bonds (distance) C4'-P energy: -59.049 bonds (distance) P-C4' energy: -76.706 flat angles C4'-P-C4' energy: -77.978 flat angles P-C4'-P energy: -51.800 tors. eta vs tors. theta energy: -122.351 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1253.168907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.168907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.039302 (E_RNA) where: Base-Base interactions energy: -869.996 where: short stacking energy: -372.414 Base-Backbone interact. energy: -0.772 local terms energy: -384.270938 where: bonds (distance) C4'-P energy: -71.448 bonds (distance) P-C4' energy: -68.157 flat angles C4'-P-C4' energy: -80.773 flat angles P-C4'-P energy: -50.871 tors. eta vs tors. theta energy: -113.023 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: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1221.789342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.789342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.650923 (E_RNA) where: Base-Base interactions energy: -848.582 where: short stacking energy: -354.551 Base-Backbone interact. energy: -0.687 local terms energy: -373.381561 where: bonds (distance) C4'-P energy: -63.733 bonds (distance) P-C4' energy: -68.894 flat angles C4'-P-C4' energy: -84.762 flat angles P-C4'-P energy: -50.635 tors. eta vs tors. theta energy: -105.359 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1177.997840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.997840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.705113 (E_RNA) where: Base-Base interactions energy: -832.350 where: short stacking energy: -356.703 Base-Backbone interact. energy: -0.778 local terms energy: -346.577142 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -67.045 flat angles C4'-P-C4' energy: -77.490 flat angles P-C4'-P energy: -45.832 tors. eta vs tors. theta energy: -107.244 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1140.797883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.797883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.492872 (E_RNA) where: Base-Base interactions energy: -785.280 where: short stacking energy: -327.659 Base-Backbone interact. energy: -0.492 local terms energy: -355.720988 where: bonds (distance) C4'-P energy: -58.834 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -83.176 flat angles P-C4'-P energy: -54.588 tors. eta vs tors. theta energy: -92.972 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1042.368239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.368239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.156620 (E_RNA) where: Base-Base interactions energy: -715.391 where: short stacking energy: -314.267 Base-Backbone interact. energy: -1.758 local terms energy: -326.007819 where: bonds (distance) C4'-P energy: -56.844 bonds (distance) P-C4' energy: -62.011 flat angles C4'-P-C4' energy: -64.705 flat angles P-C4'-P energy: -52.098 tors. eta vs tors. theta energy: -90.349 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1033.397647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.397647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.601708 (E_RNA) where: Base-Base interactions energy: -694.127 where: short stacking energy: -282.488 Base-Backbone interact. energy: 2.057 local terms energy: -342.531937 where: bonds (distance) C4'-P energy: -59.841 bonds (distance) P-C4' energy: -63.502 flat angles C4'-P-C4' energy: -76.286 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -90.057 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: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1040.914619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.914619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.819328 (E_RNA) where: Base-Base interactions energy: -727.161 where: short stacking energy: -317.977 Base-Backbone interact. energy: -0.970 local terms energy: -313.688668 where: bonds (distance) C4'-P energy: -60.388 bonds (distance) P-C4' energy: -65.837 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -95.618 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -959.868336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.868336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.412615 (E_RNA) where: Base-Base interactions energy: -657.075 where: short stacking energy: -274.335 Base-Backbone interact. energy: -1.497 local terms energy: -303.840175 where: bonds (distance) C4'-P energy: -67.799 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -64.504 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -75.420 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1335.689562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.689562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.181712 (E_RNA) where: Base-Base interactions energy: -951.096 where: short stacking energy: -385.976 Base-Backbone interact. energy: -2.170 local terms energy: -382.914930 where: bonds (distance) C4'-P energy: -71.185 bonds (distance) P-C4' energy: -63.750 flat angles C4'-P-C4' energy: -78.764 flat angles P-C4'-P energy: -50.348 tors. eta vs tors. theta energy: -118.867 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1314.824854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.824854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.249593 (E_RNA) where: Base-Base interactions energy: -913.992 where: short stacking energy: -382.065 Base-Backbone interact. energy: -1.405 local terms energy: -399.852366 where: bonds (distance) C4'-P energy: -65.553 bonds (distance) P-C4' energy: -77.131 flat angles C4'-P-C4' energy: -80.874 flat angles P-C4'-P energy: -59.106 tors. eta vs tors. theta energy: -117.188 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1239.442877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.442877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.213308 (E_RNA) where: Base-Base interactions energy: -858.272 where: short stacking energy: -356.782 Base-Backbone interact. energy: -0.447 local terms energy: -381.494071 where: bonds (distance) C4'-P energy: -64.433 bonds (distance) P-C4' energy: -80.950 flat angles C4'-P-C4' energy: -73.359 flat angles P-C4'-P energy: -51.276 tors. eta vs tors. theta energy: -111.477 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1202.020771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.020771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.765536 (E_RNA) where: Base-Base interactions energy: -832.046 where: short stacking energy: -341.396 Base-Backbone interact. energy: -1.431 local terms energy: -369.288298 where: bonds (distance) C4'-P energy: -73.215 bonds (distance) P-C4' energy: -62.400 flat angles C4'-P-C4' energy: -81.198 flat angles P-C4'-P energy: -49.613 tors. eta vs tors. theta energy: -102.862 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1176.204847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.204847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.990478 (E_RNA) where: Base-Base interactions energy: -834.208 where: short stacking energy: -317.879 Base-Backbone interact. energy: 1.232 local terms energy: -345.014462 where: bonds (distance) C4'-P energy: -66.806 bonds (distance) P-C4' energy: -65.081 flat angles C4'-P-C4' energy: -71.634 flat angles P-C4'-P energy: -46.983 tors. eta vs tors. theta energy: -94.510 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: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1127.364729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.364729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.324833 (E_RNA) where: Base-Base interactions energy: -788.865 where: short stacking energy: -329.739 Base-Backbone interact. energy: -0.655 local terms energy: -338.805171 where: bonds (distance) C4'-P energy: -72.045 bonds (distance) P-C4' energy: -63.611 flat angles C4'-P-C4' energy: -74.872 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -90.709 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: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1109.252196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.252196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.677767 (E_RNA) where: Base-Base interactions energy: -763.877 where: short stacking energy: -320.465 Base-Backbone interact. energy: -0.871 local terms energy: -347.929932 where: bonds (distance) C4'-P energy: -67.711 bonds (distance) P-C4' energy: -60.747 flat angles C4'-P-C4' energy: -73.720 flat angles P-C4'-P energy: -51.283 tors. eta vs tors. theta energy: -94.469 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1059.010326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.010326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.398284 (E_RNA) where: Base-Base interactions energy: -725.153 where: short stacking energy: -320.995 Base-Backbone interact. energy: -2.277 local terms energy: -332.968113 where: bonds (distance) C4'-P energy: -62.923 bonds (distance) P-C4' energy: -59.176 flat angles C4'-P-C4' energy: -71.973 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -98.584 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: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -990.966390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.966390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.482546 (E_RNA) where: Base-Base interactions energy: -703.617 where: short stacking energy: -281.174 Base-Backbone interact. energy: -0.519 local terms energy: -290.346508 where: bonds (distance) C4'-P energy: -52.665 bonds (distance) P-C4' energy: -60.380 flat angles C4'-P-C4' energy: -56.420 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -70.354 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -935.397336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.397336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.228292 (E_RNA) where: Base-Base interactions energy: -644.716 where: short stacking energy: -271.516 Base-Backbone interact. energy: 0.240 local terms energy: -292.752590 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -63.824 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -78.203 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: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1343.139382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.139382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.879826 (E_RNA) where: Base-Base interactions energy: -946.377 where: short stacking energy: -378.292 Base-Backbone interact. energy: -0.940 local terms energy: -396.563156 where: bonds (distance) C4'-P energy: -70.879 bonds (distance) P-C4' energy: -69.965 flat angles C4'-P-C4' energy: -83.977 flat angles P-C4'-P energy: -55.434 tors. eta vs tors. theta energy: -116.308 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1274.493234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.493234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.643642 (E_RNA) where: Base-Base interactions energy: -888.179 where: short stacking energy: -380.773 Base-Backbone interact. energy: -0.446 local terms energy: -388.018227 where: bonds (distance) C4'-P energy: -71.935 bonds (distance) P-C4' energy: -76.209 flat angles C4'-P-C4' energy: -76.348 flat angles P-C4'-P energy: -45.089 tors. eta vs tors. theta energy: -118.438 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: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1298.403371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.403371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.106941 (E_RNA) where: Base-Base interactions energy: -923.113 where: short stacking energy: -383.021 Base-Backbone interact. energy: -0.179 local terms energy: -375.815121 where: bonds (distance) C4'-P energy: -68.148 bonds (distance) P-C4' energy: -65.861 flat angles C4'-P-C4' energy: -76.283 flat angles P-C4'-P energy: -44.676 tors. eta vs tors. theta energy: -120.849 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1216.495976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.495976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.746860 (E_RNA) where: Base-Base interactions energy: -852.739 where: short stacking energy: -350.696 Base-Backbone interact. energy: -2.198 local terms energy: -363.809512 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -65.349 flat angles C4'-P-C4' energy: -82.139 flat angles P-C4'-P energy: -53.867 tors. eta vs tors. theta energy: -104.333 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: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1172.445146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.445146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.173833 (E_RNA) where: Base-Base interactions energy: -824.364 where: short stacking energy: -357.570 Base-Backbone interact. energy: -0.484 local terms energy: -348.325266 where: bonds (distance) C4'-P energy: -63.542 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -66.733 flat angles P-C4'-P energy: -46.256 tors. eta vs tors. theta energy: -113.433 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1115.987365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.987365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.763965 (E_RNA) where: Base-Base interactions energy: -765.085 where: short stacking energy: -335.880 Base-Backbone interact. energy: 0.439 local terms energy: -353.117498 where: bonds (distance) C4'-P energy: -64.732 bonds (distance) P-C4' energy: -59.291 flat angles C4'-P-C4' energy: -75.173 flat angles P-C4'-P energy: -52.236 tors. eta vs tors. theta energy: -101.687 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: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1058.676518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.676518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.072037 (E_RNA) where: Base-Base interactions energy: -730.278 where: short stacking energy: -311.355 Base-Backbone interact. energy: 0.751 local terms energy: -332.544908 where: bonds (distance) C4'-P energy: -61.741 bonds (distance) P-C4' energy: -66.578 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -50.360 tors. eta vs tors. theta energy: -91.375 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1013.048316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.048316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.236455 (E_RNA) where: Base-Base interactions energy: -698.774 where: short stacking energy: -300.832 Base-Backbone interact. energy: 2.330 local terms energy: -317.792741 where: bonds (distance) C4'-P energy: -62.122 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -70.577 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -89.503 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -966.310594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.310594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.106853 (E_RNA) where: Base-Base interactions energy: -673.345 where: short stacking energy: -265.395 Base-Backbone interact. energy: -1.498 local terms energy: -292.262948 where: bonds (distance) C4'-P energy: -58.626 bonds (distance) P-C4' energy: -60.892 flat angles C4'-P-C4' energy: -68.347 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -64.900 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: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -936.562517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.562517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.312266 (E_RNA) where: Base-Base interactions energy: -661.011 where: short stacking energy: -267.773 Base-Backbone interact. energy: -0.288 local terms energy: -276.012762 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -64.903 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -66.753 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: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1340.250352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.250352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.134001 (E_RNA) where: Base-Base interactions energy: -944.149 where: short stacking energy: -384.489 Base-Backbone interact. energy: -2.030 local terms energy: -394.954879 where: bonds (distance) C4'-P energy: -67.907 bonds (distance) P-C4' energy: -74.726 flat angles C4'-P-C4' energy: -81.613 flat angles P-C4'-P energy: -49.242 tors. eta vs tors. theta energy: -121.466 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: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1273.052423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.052423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.806429 (E_RNA) where: Base-Base interactions energy: -884.976 where: short stacking energy: -375.444 Base-Backbone interact. energy: -1.042 local terms energy: -387.788585 where: bonds (distance) C4'-P energy: -63.205 bonds (distance) P-C4' energy: -70.357 flat angles C4'-P-C4' energy: -77.463 flat angles P-C4'-P energy: -65.043 tors. eta vs tors. theta energy: -111.722 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1292.676064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.676064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.019624 (E_RNA) where: Base-Base interactions energy: -907.113 where: short stacking energy: -376.454 Base-Backbone interact. energy: -1.899 local terms energy: -384.007961 where: bonds (distance) C4'-P energy: -58.730 bonds (distance) P-C4' energy: -71.762 flat angles C4'-P-C4' energy: -78.128 flat angles P-C4'-P energy: -57.859 tors. eta vs tors. theta energy: -117.529 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1223.416277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.416277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.703879 (E_RNA) where: Base-Base interactions energy: -863.106 where: short stacking energy: -358.229 Base-Backbone interact. energy: -0.990 local terms energy: -359.607813 where: bonds (distance) C4'-P energy: -59.414 bonds (distance) P-C4' energy: -67.248 flat angles C4'-P-C4' energy: -79.521 flat angles P-C4'-P energy: -49.158 tors. eta vs tors. theta energy: -104.266 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1189.601844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.601844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.775716 (E_RNA) where: Base-Base interactions energy: -803.559 where: short stacking energy: -341.313 Base-Backbone interact. energy: -0.454 local terms energy: -387.762764 where: bonds (distance) C4'-P energy: -67.019 bonds (distance) P-C4' energy: -68.591 flat angles C4'-P-C4' energy: -81.686 flat angles P-C4'-P energy: -61.955 tors. eta vs tors. theta energy: -108.511 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: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1096.187653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.187653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.454620 (E_RNA) where: Base-Base interactions energy: -767.621 where: short stacking energy: -317.192 Base-Backbone interact. energy: 1.893 local terms energy: -331.727078 where: bonds (distance) C4'-P energy: -63.838 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -68.817 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -95.571 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1009.600343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.600343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.038046 (E_RNA) where: Base-Base interactions energy: -699.528 where: short stacking energy: -296.232 Base-Backbone interact. energy: 1.522 local terms energy: -313.032053 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -65.727 flat angles C4'-P-C4' energy: -70.554 flat angles P-C4'-P energy: -51.406 tors. eta vs tors. theta energy: -80.626 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: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -998.924060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.924060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.179110 (E_RNA) where: Base-Base interactions energy: -685.973 where: short stacking energy: -282.407 Base-Backbone interact. energy: -0.302 local terms energy: -313.904323 where: bonds (distance) C4'-P energy: -65.508 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -65.013 flat angles P-C4'-P energy: -45.582 tors. eta vs tors. theta energy: -81.364 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: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -979.450180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.450180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.138747 (E_RNA) where: Base-Base interactions energy: -660.462 where: short stacking energy: -274.669 Base-Backbone interact. energy: -1.347 local terms energy: -318.329551 where: bonds (distance) C4'-P energy: -57.201 bonds (distance) P-C4' energy: -69.868 flat angles C4'-P-C4' energy: -63.741 flat angles P-C4'-P energy: -44.708 tors. eta vs tors. theta energy: -82.811 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: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -961.080748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.080748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.946344 (E_RNA) where: Base-Base interactions energy: -674.926 where: short stacking energy: -282.697 Base-Backbone interact. energy: 0.238 local terms energy: -288.257866 where: bonds (distance) C4'-P energy: -65.206 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -43.462 tors. eta vs tors. theta energy: -78.798 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1350.946556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.946556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.519883 (E_RNA) where: Base-Base interactions energy: -962.737 where: short stacking energy: -378.326 Base-Backbone interact. energy: -1.021 local terms energy: -387.761268 where: bonds (distance) C4'-P energy: -67.043 bonds (distance) P-C4' energy: -65.128 flat angles C4'-P-C4' energy: -77.268 flat angles P-C4'-P energy: -59.724 tors. eta vs tors. theta energy: -118.599 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: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1307.626271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.626271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.199352 (E_RNA) where: Base-Base interactions energy: -899.676 where: short stacking energy: -373.379 Base-Backbone interact. energy: -0.021 local terms energy: -409.502396 where: bonds (distance) C4'-P energy: -69.722 bonds (distance) P-C4' energy: -67.279 flat angles C4'-P-C4' energy: -84.088 flat angles P-C4'-P energy: -68.344 tors. eta vs tors. theta energy: -120.068 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1256.523649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.523649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.024484 (E_RNA) where: Base-Base interactions energy: -874.273 where: short stacking energy: -367.255 Base-Backbone interact. energy: -1.785 local terms energy: -380.966976 where: bonds (distance) C4'-P energy: -68.713 bonds (distance) P-C4' energy: -72.335 flat angles C4'-P-C4' energy: -70.232 flat angles P-C4'-P energy: -54.477 tors. eta vs tors. theta energy: -115.210 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: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1184.666488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.666488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.215999 (E_RNA) where: Base-Base interactions energy: -815.701 where: short stacking energy: -363.407 Base-Backbone interact. energy: -1.370 local terms energy: -368.144660 where: bonds (distance) C4'-P energy: -65.657 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -80.314 flat angles P-C4'-P energy: -51.877 tors. eta vs tors. theta energy: -111.220 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: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1199.480520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.480520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.792913 (E_RNA) where: Base-Base interactions energy: -839.454 where: short stacking energy: -351.485 Base-Backbone interact. energy: 1.636 local terms energy: -362.974907 where: bonds (distance) C4'-P energy: -64.755 bonds (distance) P-C4' energy: -70.441 flat angles C4'-P-C4' energy: -74.807 flat angles P-C4'-P energy: -53.193 tors. eta vs tors. theta energy: -99.778 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1140.234469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.234469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.667258 (E_RNA) where: Base-Base interactions energy: -788.507 where: short stacking energy: -351.144 Base-Backbone interact. energy: -0.664 local terms energy: -351.496671 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -67.099 flat angles C4'-P-C4' energy: -71.225 flat angles P-C4'-P energy: -48.862 tors. eta vs tors. theta energy: -107.080 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1025.130105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.130105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.894497 (E_RNA) where: Base-Base interactions energy: -700.578 where: short stacking energy: -290.768 Base-Backbone interact. energy: -0.456 local terms energy: -324.861077 where: bonds (distance) C4'-P energy: -59.605 bonds (distance) P-C4' energy: -62.937 flat angles C4'-P-C4' energy: -73.884 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -85.649 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: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1064.210933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.210933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.174487 (E_RNA) where: Base-Base interactions energy: -728.771 where: short stacking energy: -336.506 Base-Backbone interact. energy: -0.325 local terms energy: -337.078440 where: bonds (distance) C4'-P energy: -62.470 bonds (distance) P-C4' energy: -61.166 flat angles C4'-P-C4' energy: -73.274 flat angles P-C4'-P energy: -43.739 tors. eta vs tors. theta energy: -96.430 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: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -972.054792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.054792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.939409 (E_RNA) where: Base-Base interactions energy: -681.075 where: short stacking energy: -291.576 Base-Backbone interact. energy: -1.380 local terms energy: -292.484147 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -83.376 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: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -969.796177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.796177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.109604 (E_RNA) where: Base-Base interactions energy: -676.148 where: short stacking energy: -301.691 Base-Backbone interact. energy: 0.065 local terms energy: -296.026730 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -59.977 flat angles C4'-P-C4' energy: -61.439 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -84.178 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1345.277177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.277177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.746489 (E_RNA) where: Base-Base interactions energy: -956.215 where: short stacking energy: -361.171 Base-Backbone interact. energy: -2.527 local terms energy: -387.004274 where: bonds (distance) C4'-P energy: -76.786 bonds (distance) P-C4' energy: -73.755 flat angles C4'-P-C4' energy: -72.649 flat angles P-C4'-P energy: -51.701 tors. eta vs tors. theta energy: -112.114 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: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1321.800744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.800744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.407426 (E_RNA) where: Base-Base interactions energy: -918.728 where: short stacking energy: -377.611 Base-Backbone interact. energy: -1.042 local terms energy: -402.637711 where: bonds (distance) C4'-P energy: -71.839 bonds (distance) P-C4' energy: -69.966 flat angles C4'-P-C4' energy: -82.253 flat angles P-C4'-P energy: -57.033 tors. eta vs tors. theta energy: -121.547 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1264.954286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.954286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.972791 (E_RNA) where: Base-Base interactions energy: -889.671 where: short stacking energy: -375.929 Base-Backbone interact. energy: -0.836 local terms energy: -376.465518 where: bonds (distance) C4'-P energy: -68.512 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -86.310 flat angles P-C4'-P energy: -58.218 tors. eta vs tors. theta energy: -112.877 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: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1218.560803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.560803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.376268 (E_RNA) where: Base-Base interactions energy: -845.221 where: short stacking energy: -359.756 Base-Backbone interact. energy: -0.393 local terms energy: -373.762258 where: bonds (distance) C4'-P energy: -58.882 bonds (distance) P-C4' energy: -78.487 flat angles C4'-P-C4' energy: -80.459 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -109.176 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1198.069591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.069591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.523646 (E_RNA) where: Base-Base interactions energy: -842.242 where: short stacking energy: -348.738 Base-Backbone interact. energy: -0.553 local terms energy: -355.728840 where: bonds (distance) C4'-P energy: -79.084 bonds (distance) P-C4' energy: -62.749 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -45.680 tors. eta vs tors. theta energy: -108.817 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1143.149690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.149690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.014714 (E_RNA) where: Base-Base interactions energy: -797.959 where: short stacking energy: -353.392 Base-Backbone interact. energy: 0.561 local terms energy: -346.616368 where: bonds (distance) C4'-P energy: -72.854 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -69.031 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -105.580 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: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1052.419282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.419282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.609839 (E_RNA) where: Base-Base interactions energy: -736.563 where: short stacking energy: -303.503 Base-Backbone interact. energy: -0.527 local terms energy: -315.520028 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -70.737 flat angles P-C4'-P energy: -47.947 tors. eta vs tors. theta energy: -81.637 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1056.812920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.812920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.749630 (E_RNA) where: Base-Base interactions energy: -727.740 where: short stacking energy: -330.990 Base-Backbone interact. energy: -0.071 local terms energy: -329.939084 where: bonds (distance) C4'-P energy: -59.538 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -51.768 tors. eta vs tors. theta energy: -104.402 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: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -979.925755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.925755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.942275 (E_RNA) where: Base-Base interactions energy: -686.283 where: short stacking energy: -283.174 Base-Backbone interact. energy: -0.654 local terms energy: -294.004882 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -61.794 flat angles C4'-P-C4' energy: -74.103 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -74.138 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -927.715525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.715525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.848519 (E_RNA) where: Base-Base interactions energy: -651.502 where: short stacking energy: -265.013 Base-Backbone interact. energy: -1.469 local terms energy: -275.877597 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -69.020 flat angles C4'-P-C4' energy: -60.954 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -59.613 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: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1345.652321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.652321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.772869 (E_RNA) where: Base-Base interactions energy: -952.335 where: short stacking energy: -376.066 Base-Backbone interact. energy: -0.687 local terms energy: -393.750626 where: bonds (distance) C4'-P energy: -68.901 bonds (distance) P-C4' energy: -77.474 flat angles C4'-P-C4' energy: -82.776 flat angles P-C4'-P energy: -51.026 tors. eta vs tors. theta energy: -113.574 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1289.022289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.022289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.006387 (E_RNA) where: Base-Base interactions energy: -912.085 where: short stacking energy: -390.460 Base-Backbone interact. energy: -1.845 local terms energy: -376.076155 where: bonds (distance) C4'-P energy: -64.778 bonds (distance) P-C4' energy: -69.590 flat angles C4'-P-C4' energy: -70.564 flat angles P-C4'-P energy: -57.091 tors. eta vs tors. theta energy: -114.053 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: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1285.610722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.610722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.228975 (E_RNA) where: Base-Base interactions energy: -897.956 where: short stacking energy: -369.111 Base-Backbone interact. energy: 0.350 local terms energy: -388.623010 where: bonds (distance) C4'-P energy: -72.243 bonds (distance) P-C4' energy: -65.673 flat angles C4'-P-C4' energy: -78.139 flat angles P-C4'-P energy: -53.635 tors. eta vs tors. theta energy: -118.933 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1216.752062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.752062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.165353 (E_RNA) where: Base-Base interactions energy: -861.662 where: short stacking energy: -366.114 Base-Backbone interact. energy: -1.515 local terms energy: -353.988862 where: bonds (distance) C4'-P energy: -58.052 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -84.365 flat angles P-C4'-P energy: -52.427 tors. eta vs tors. theta energy: -100.689 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: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1217.862063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.862063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.161262 (E_RNA) where: Base-Base interactions energy: -849.998 where: short stacking energy: -378.082 Base-Backbone interact. energy: -0.246 local terms energy: -368.917466 where: bonds (distance) C4'-P energy: -61.635 bonds (distance) P-C4' energy: -60.167 flat angles C4'-P-C4' energy: -78.621 flat angles P-C4'-P energy: -52.029 tors. eta vs tors. theta energy: -116.466 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: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1118.418599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.418599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.227269 (E_RNA) where: Base-Base interactions energy: -766.868 where: short stacking energy: -332.760 Base-Backbone interact. energy: -1.278 local terms energy: -351.081095 where: bonds (distance) C4'-P energy: -56.589 bonds (distance) P-C4' energy: -69.447 flat angles C4'-P-C4' energy: -75.089 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -105.885 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: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1050.699485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.699485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.526560 (E_RNA) where: Base-Base interactions energy: -741.509 where: short stacking energy: -303.641 Base-Backbone interact. energy: 1.369 local terms energy: -311.386649 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -64.498 flat angles C4'-P-C4' energy: -63.604 flat angles P-C4'-P energy: -47.961 tors. eta vs tors. theta energy: -85.663 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1053.180668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.180668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.198878 (E_RNA) where: Base-Base interactions energy: -715.230 where: short stacking energy: -310.632 Base-Backbone interact. energy: -0.695 local terms energy: -338.273647 where: bonds (distance) C4'-P energy: -69.833 bonds (distance) P-C4' energy: -63.449 flat angles C4'-P-C4' energy: -70.957 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -86.306 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -986.015450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.015450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.485606 (E_RNA) where: Base-Base interactions energy: -675.245 where: short stacking energy: -297.633 Base-Backbone interact. energy: -0.208 local terms energy: -312.032879 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -61.200 flat angles C4'-P-C4' energy: -64.376 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -96.918 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: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -921.601822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.601822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.649715 (E_RNA) where: Base-Base interactions energy: -639.842 where: short stacking energy: -248.627 Base-Backbone interact. energy: -0.680 local terms energy: -282.127485 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -66.026 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -81.074 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: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1344.926809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.926809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.764198 (E_RNA) where: Base-Base interactions energy: -972.819 where: short stacking energy: -388.396 Base-Backbone interact. energy: -0.059 local terms energy: -372.886250 where: bonds (distance) C4'-P energy: -56.468 bonds (distance) P-C4' energy: -66.896 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -55.360 tors. eta vs tors. theta energy: -114.130 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1314.088842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.088842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.614383 (E_RNA) where: Base-Base interactions energy: -924.966 where: short stacking energy: -403.850 Base-Backbone interact. energy: -0.974 local terms energy: -388.673579 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -63.154 flat angles C4'-P-C4' energy: -89.010 flat angles P-C4'-P energy: -55.108 tors. eta vs tors. theta energy: -120.602 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1264.367677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.367677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.385509 (E_RNA) where: Base-Base interactions energy: -898.196 where: short stacking energy: -362.413 Base-Backbone interact. energy: 0.290 local terms energy: -367.480372 where: bonds (distance) C4'-P energy: -62.516 bonds (distance) P-C4' energy: -61.484 flat angles C4'-P-C4' energy: -78.265 flat angles P-C4'-P energy: -55.889 tors. eta vs tors. theta energy: -109.326 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1191.434570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.434570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.802601 (E_RNA) where: Base-Base interactions energy: -833.933 where: short stacking energy: -344.871 Base-Backbone interact. energy: -0.931 local terms energy: -356.938186 where: bonds (distance) C4'-P energy: -72.201 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -75.790 flat angles P-C4'-P energy: -49.347 tors. eta vs tors. theta energy: -103.519 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1201.778087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.778087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.114331 (E_RNA) where: Base-Base interactions energy: -849.721 where: short stacking energy: -346.582 Base-Backbone interact. energy: -1.570 local terms energy: -351.823390 where: bonds (distance) C4'-P energy: -60.741 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -76.902 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -109.524 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: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1158.983268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.983268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.094775 (E_RNA) where: Base-Base interactions energy: -796.485 where: short stacking energy: -341.853 Base-Backbone interact. energy: -1.475 local terms energy: -363.134966 where: bonds (distance) C4'-P energy: -58.384 bonds (distance) P-C4' energy: -68.141 flat angles C4'-P-C4' energy: -78.052 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -107.547 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: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1066.052482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.052482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.897068 (E_RNA) where: Base-Base interactions energy: -749.347 where: short stacking energy: -295.314 Base-Backbone interact. energy: -0.827 local terms energy: -316.723928 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -57.814 flat angles C4'-P-C4' energy: -69.818 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -89.680 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: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1018.302506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.302506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.618067 (E_RNA) where: Base-Base interactions energy: -728.012 where: short stacking energy: -295.379 Base-Backbone interact. energy: -0.985 local terms energy: -290.620605 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -65.956 flat angles C4'-P-C4' energy: -62.454 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -86.609 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: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -982.779911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.779911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.653111 (E_RNA) where: Base-Base interactions energy: -691.563 where: short stacking energy: -290.218 Base-Backbone interact. energy: -0.880 local terms energy: -291.209376 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -85.730 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: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -925.111962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.111962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.193955 (E_RNA) where: Base-Base interactions energy: -681.426 where: short stacking energy: -248.046 Base-Backbone interact. energy: 1.781 local terms energy: -246.549484 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -63.735 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -68.423 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: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1342.661800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.661800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.938896 (E_RNA) where: Base-Base interactions energy: -954.916 where: short stacking energy: -382.253 Base-Backbone interact. energy: -1.268 local terms energy: -387.754676 where: bonds (distance) C4'-P energy: -73.766 bonds (distance) P-C4' energy: -72.262 flat angles C4'-P-C4' energy: -79.525 flat angles P-C4'-P energy: -50.419 tors. eta vs tors. theta energy: -111.782 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1289.443183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.443183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.278046 (E_RNA) where: Base-Base interactions energy: -909.792 where: short stacking energy: -395.612 Base-Backbone interact. energy: -0.425 local terms energy: -380.060813 where: bonds (distance) C4'-P energy: -62.969 bonds (distance) P-C4' energy: -67.358 flat angles C4'-P-C4' energy: -78.967 flat angles P-C4'-P energy: -57.491 tors. eta vs tors. theta energy: -113.275 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1288.762341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.762341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.039226 (E_RNA) where: Base-Base interactions energy: -896.193 where: short stacking energy: -381.788 Base-Backbone interact. energy: -1.846 local terms energy: -391.999871 where: bonds (distance) C4'-P energy: -71.560 bonds (distance) P-C4' energy: -75.810 flat angles C4'-P-C4' energy: -79.595 flat angles P-C4'-P energy: -52.198 tors. eta vs tors. theta energy: -112.838 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1203.705305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.705305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.447790 (E_RNA) where: Base-Base interactions energy: -827.331 where: short stacking energy: -362.033 Base-Backbone interact. energy: -3.462 local terms energy: -373.654671 where: bonds (distance) C4'-P energy: -55.496 bonds (distance) P-C4' energy: -75.714 flat angles C4'-P-C4' energy: -77.904 flat angles P-C4'-P energy: -57.614 tors. eta vs tors. theta energy: -106.927 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: 215 Temperature: 1.100000 Total energy: -1210.393118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.393118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.783590 (E_RNA) where: Base-Base interactions energy: -852.893 where: short stacking energy: -372.991 Base-Backbone interact. energy: -0.226 local terms energy: -357.664457 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -63.819 flat angles C4'-P-C4' energy: -76.927 flat angles P-C4'-P energy: -51.131 tors. eta vs tors. theta energy: -113.999 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1108.087962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.087962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.754459 (E_RNA) where: Base-Base interactions energy: -777.988 where: short stacking energy: -324.511 Base-Backbone interact. energy: -1.198 local terms energy: -329.569329 where: bonds (distance) C4'-P energy: -66.626 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -73.540 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -97.631 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1115.427454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.427454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.302857 (E_RNA) where: Base-Base interactions energy: -780.204 where: short stacking energy: -319.898 Base-Backbone interact. energy: 0.954 local terms energy: -337.052960 where: bonds (distance) C4'-P energy: -59.029 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -72.817 flat angles P-C4'-P energy: -47.577 tors. eta vs tors. theta energy: -106.578 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: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1017.030903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.030903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.070585 (E_RNA) where: Base-Base interactions energy: -705.990 where: short stacking energy: -303.234 Base-Backbone interact. energy: -0.993 local terms energy: -313.087556 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -55.430 tors. eta vs tors. theta energy: -95.854 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -980.020628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.020628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.995047 (E_RNA) where: Base-Base interactions energy: -676.650 where: short stacking energy: -285.097 Base-Backbone interact. energy: 0.610 local terms energy: -305.954309 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -63.205 flat angles C4'-P-C4' energy: -67.716 flat angles P-C4'-P energy: -54.510 tors. eta vs tors. theta energy: -75.755 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: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -946.909805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.909805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.116417 (E_RNA) where: Base-Base interactions energy: -681.741 where: short stacking energy: -289.062 Base-Backbone interact. energy: -0.847 local terms energy: -265.527768 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -58.715 flat angles C4'-P-C4' energy: -63.560 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -65.762 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: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1338.897581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.897581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.362689 (E_RNA) where: Base-Base interactions energy: -954.165 where: short stacking energy: -378.445 Base-Backbone interact. energy: 0.857 local terms energy: -387.054475 where: bonds (distance) C4'-P energy: -62.773 bonds (distance) P-C4' energy: -75.336 flat angles C4'-P-C4' energy: -81.621 flat angles P-C4'-P energy: -50.458 tors. eta vs tors. theta energy: -116.867 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1308.229618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.229618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.188873 (E_RNA) where: Base-Base interactions energy: -919.539 where: short stacking energy: -376.612 Base-Backbone interact. energy: -0.311 local terms energy: -389.338457 where: bonds (distance) C4'-P energy: -71.784 bonds (distance) P-C4' energy: -69.490 flat angles C4'-P-C4' energy: -80.448 flat angles P-C4'-P energy: -55.714 tors. eta vs tors. theta energy: -111.903 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1264.862082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.862082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.623859 (E_RNA) where: Base-Base interactions energy: -889.380 where: short stacking energy: -373.374 Base-Backbone interact. energy: -1.360 local terms energy: -374.883473 where: bonds (distance) C4'-P energy: -70.009 bonds (distance) P-C4' energy: -69.795 flat angles C4'-P-C4' energy: -72.514 flat angles P-C4'-P energy: -51.212 tors. eta vs tors. theta energy: -111.353 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: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1174.116333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.116333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.091361 (E_RNA) where: Base-Base interactions energy: -830.552 where: short stacking energy: -343.525 Base-Backbone interact. energy: 0.339 local terms energy: -344.877943 where: bonds (distance) C4'-P energy: -59.179 bonds (distance) P-C4' energy: -62.892 flat angles C4'-P-C4' energy: -68.717 flat angles P-C4'-P energy: -57.045 tors. eta vs tors. theta energy: -97.044 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: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1180.553268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.553268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.477050 (E_RNA) where: Base-Base interactions energy: -803.393 where: short stacking energy: -348.189 Base-Backbone interact. energy: -0.479 local terms energy: -377.605044 where: bonds (distance) C4'-P energy: -68.620 bonds (distance) P-C4' energy: -63.893 flat angles C4'-P-C4' energy: -82.364 flat angles P-C4'-P energy: -51.745 tors. eta vs tors. theta energy: -110.983 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: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1096.342897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.342897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.232870 (E_RNA) where: Base-Base interactions energy: -761.693 where: short stacking energy: -331.030 Base-Backbone interact. energy: -0.542 local terms energy: -334.997513 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -59.368 flat angles C4'-P-C4' energy: -79.421 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -94.929 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: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1095.490107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.490107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.886268 (E_RNA) where: Base-Base interactions energy: -769.104 where: short stacking energy: -321.336 Base-Backbone interact. energy: -0.627 local terms energy: -328.155532 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -65.622 flat angles C4'-P-C4' energy: -67.227 flat angles P-C4'-P energy: -50.854 tors. eta vs tors. theta energy: -98.880 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1019.561237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.561237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.300167 (E_RNA) where: Base-Base interactions energy: -682.805 where: short stacking energy: -292.067 Base-Backbone interact. energy: 0.195 local terms energy: -338.690179 where: bonds (distance) C4'-P energy: -64.860 bonds (distance) P-C4' energy: -69.737 flat angles C4'-P-C4' energy: -75.879 flat angles P-C4'-P energy: -44.464 tors. eta vs tors. theta energy: -83.750 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -991.900081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.900081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.376622 (E_RNA) where: Base-Base interactions energy: -716.250 where: short stacking energy: -278.694 Base-Backbone interact. energy: -0.902 local terms energy: -276.224920 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -61.434 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -78.870 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: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -916.783309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.783309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.271160 (E_RNA) where: Base-Base interactions energy: -644.444 where: short stacking energy: -264.639 Base-Backbone interact. energy: -1.824 local terms energy: -276.003031 where: bonds (distance) C4'-P energy: -55.521 bonds (distance) P-C4' energy: -60.492 flat angles C4'-P-C4' energy: -63.043 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -60.872 Dist. restrs. and SS energy: 5.488 (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: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1346.670879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.670879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.062798 (E_RNA) where: Base-Base interactions energy: -955.586 where: short stacking energy: -391.919 Base-Backbone interact. energy: 0.045 local terms energy: -391.522060 where: bonds (distance) C4'-P energy: -68.719 bonds (distance) P-C4' energy: -71.654 flat angles C4'-P-C4' energy: -83.781 flat angles P-C4'-P energy: -53.599 tors. eta vs tors. theta energy: -113.768 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1314.303968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.303968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.523889 (E_RNA) where: Base-Base interactions energy: -924.486 where: short stacking energy: -392.826 Base-Backbone interact. energy: -1.722 local terms energy: -389.316484 where: bonds (distance) C4'-P energy: -69.599 bonds (distance) P-C4' energy: -66.157 flat angles C4'-P-C4' energy: -84.090 flat angles P-C4'-P energy: -52.107 tors. eta vs tors. theta energy: -117.363 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: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1298.635516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.635516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.726019 (E_RNA) where: Base-Base interactions energy: -925.016 where: short stacking energy: -365.431 Base-Backbone interact. energy: -1.021 local terms energy: -373.689654 where: bonds (distance) C4'-P energy: -62.668 bonds (distance) P-C4' energy: -68.455 flat angles C4'-P-C4' energy: -81.206 flat angles P-C4'-P energy: -44.233 tors. eta vs tors. theta energy: -117.127 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1224.066602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.066602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.968940 (E_RNA) where: Base-Base interactions energy: -863.807 where: short stacking energy: -393.058 Base-Backbone interact. energy: -0.429 local terms energy: -360.732442 where: bonds (distance) C4'-P energy: -59.185 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -76.496 flat angles P-C4'-P energy: -48.099 tors. eta vs tors. theta energy: -119.823 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1140.403548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.403548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.882218 (E_RNA) where: Base-Base interactions energy: -781.817 where: short stacking energy: -325.430 Base-Backbone interact. energy: -0.386 local terms energy: -358.679212 where: bonds (distance) C4'-P energy: -68.050 bonds (distance) P-C4' energy: -70.648 flat angles C4'-P-C4' energy: -79.541 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -100.691 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1097.580159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.580159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.672440 (E_RNA) where: Base-Base interactions energy: -771.347 where: short stacking energy: -320.298 Base-Backbone interact. energy: 0.905 local terms energy: -328.230261 where: bonds (distance) C4'-P energy: -72.673 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -62.285 flat angles P-C4'-P energy: -51.799 tors. eta vs tors. theta energy: -91.066 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1030.608843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.608843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.051441 (E_RNA) where: Base-Base interactions energy: -709.119 where: short stacking energy: -309.430 Base-Backbone interact. energy: -0.653 local terms energy: -323.279334 where: bonds (distance) C4'-P energy: -59.543 bonds (distance) P-C4' energy: -65.194 flat angles C4'-P-C4' energy: -66.272 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -92.070 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1025.020101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.020101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.259990 (E_RNA) where: Base-Base interactions energy: -702.595 where: short stacking energy: -306.673 Base-Backbone interact. energy: -1.615 local terms energy: -322.050008 where: bonds (distance) C4'-P energy: -67.982 bonds (distance) P-C4' energy: -65.697 flat angles C4'-P-C4' energy: -62.692 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -90.074 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1001.460282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.460282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.021284 (E_RNA) where: Base-Base interactions energy: -681.714 where: short stacking energy: -303.807 Base-Backbone interact. energy: 1.328 local terms energy: -321.635724 where: bonds (distance) C4'-P energy: -66.335 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -73.591 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -92.665 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -940.601040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.601040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.347029 (E_RNA) where: Base-Base interactions energy: -662.089 where: short stacking energy: -265.544 Base-Backbone interact. energy: 2.433 local terms energy: -281.691570 where: bonds (distance) C4'-P energy: -55.477 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -63.202 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -73.724 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1354.945665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.945665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.933275 (E_RNA) where: Base-Base interactions energy: -963.416 where: short stacking energy: -378.149 Base-Backbone interact. energy: -3.285 local terms energy: -389.231751 where: bonds (distance) C4'-P energy: -66.906 bonds (distance) P-C4' energy: -71.492 flat angles C4'-P-C4' energy: -82.884 flat angles P-C4'-P energy: -55.755 tors. eta vs tors. theta energy: -112.194 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1294.144759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.144759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.394556 (E_RNA) where: Base-Base interactions energy: -907.510 where: short stacking energy: -369.354 Base-Backbone interact. energy: -1.409 local terms energy: -387.475426 where: bonds (distance) C4'-P energy: -68.834 bonds (distance) P-C4' energy: -69.528 flat angles C4'-P-C4' energy: -77.349 flat angles P-C4'-P energy: -55.197 tors. eta vs tors. theta energy: -116.567 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: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1273.239383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.239383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.403345 (E_RNA) where: Base-Base interactions energy: -889.579 where: short stacking energy: -369.673 Base-Backbone interact. energy: -0.355 local terms energy: -384.469477 where: bonds (distance) C4'-P energy: -72.390 bonds (distance) P-C4' energy: -70.978 flat angles C4'-P-C4' energy: -73.956 flat angles P-C4'-P energy: -54.831 tors. eta vs tors. theta energy: -112.315 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: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1215.446799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.446799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.156137 (E_RNA) where: Base-Base interactions energy: -846.069 where: short stacking energy: -362.914 Base-Backbone interact. energy: -1.330 local terms energy: -368.756850 where: bonds (distance) C4'-P energy: -66.673 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -75.887 flat angles P-C4'-P energy: -54.961 tors. eta vs tors. theta energy: -114.146 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1106.390587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.390587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.919879 (E_RNA) where: Base-Base interactions energy: -754.293 where: short stacking energy: -321.142 Base-Backbone interact. energy: -1.544 local terms energy: -352.083119 where: bonds (distance) C4'-P energy: -67.177 bonds (distance) P-C4' energy: -63.912 flat angles C4'-P-C4' energy: -76.971 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -102.933 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: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1115.183724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.183724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.734853 (E_RNA) where: Base-Base interactions energy: -773.396 where: short stacking energy: -332.009 Base-Backbone interact. energy: -0.867 local terms energy: -341.472002 where: bonds (distance) C4'-P energy: -61.545 bonds (distance) P-C4' energy: -73.806 flat angles C4'-P-C4' energy: -71.695 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -94.396 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1055.372145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.372145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.293324 (E_RNA) where: Base-Base interactions energy: -724.252 where: short stacking energy: -319.020 Base-Backbone interact. energy: -1.187 local terms energy: -330.854436 where: bonds (distance) C4'-P energy: -62.066 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -72.355 flat angles P-C4'-P energy: -54.760 tors. eta vs tors. theta energy: -93.737 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: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1002.309638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.309638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.777777 (E_RNA) where: Base-Base interactions energy: -695.741 where: short stacking energy: -291.928 Base-Backbone interact. energy: -1.025 local terms energy: -308.011437 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -66.106 flat angles P-C4'-P energy: -48.023 tors. eta vs tors. theta energy: -90.027 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -981.525655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.525655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.391624 (E_RNA) where: Base-Base interactions energy: -675.429 where: short stacking energy: -283.103 Base-Backbone interact. energy: -0.248 local terms energy: -307.714462 where: bonds (distance) C4'-P energy: -55.583 bonds (distance) P-C4' energy: -65.495 flat angles C4'-P-C4' energy: -64.061 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -79.695 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -918.123259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.123259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.842662 (E_RNA) where: Base-Base interactions energy: -649.467 where: short stacking energy: -244.230 Base-Backbone interact. energy: 0.806 local terms energy: -273.181855 where: bonds (distance) C4'-P energy: -59.416 bonds (distance) P-C4' energy: -63.426 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -63.435 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1328.833175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.833175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.645402 (E_RNA) where: Base-Base interactions energy: -951.417 where: short stacking energy: -375.840 Base-Backbone interact. energy: -1.703 local terms energy: -376.524442 where: bonds (distance) C4'-P energy: -66.703 bonds (distance) P-C4' energy: -71.417 flat angles C4'-P-C4' energy: -78.641 flat angles P-C4'-P energy: -50.665 tors. eta vs tors. theta energy: -109.099 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1310.420689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.420689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.687866 (E_RNA) where: Base-Base interactions energy: -919.320 where: short stacking energy: -389.382 Base-Backbone interact. energy: -0.638 local terms energy: -391.730070 where: bonds (distance) C4'-P energy: -83.122 bonds (distance) P-C4' energy: -62.632 flat angles C4'-P-C4' energy: -82.805 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -116.286 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: 219 Temperature: 1.000000 Total energy: -1317.749754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.749754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.237351 (E_RNA) where: Base-Base interactions energy: -917.209 where: short stacking energy: -370.700 Base-Backbone interact. energy: -3.011 local terms energy: -398.018211 where: bonds (distance) C4'-P energy: -67.257 bonds (distance) P-C4' energy: -79.313 flat angles C4'-P-C4' energy: -83.820 flat angles P-C4'-P energy: -50.348 tors. eta vs tors. theta energy: -117.280 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: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1219.251976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.251976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.111323 (E_RNA) where: Base-Base interactions energy: -840.136 where: short stacking energy: -362.784 Base-Backbone interact. energy: -0.882 local terms energy: -380.092662 where: bonds (distance) C4'-P energy: -64.209 bonds (distance) P-C4' energy: -68.737 flat angles C4'-P-C4' energy: -76.881 flat angles P-C4'-P energy: -56.779 tors. eta vs tors. theta energy: -113.488 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: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1117.554850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.554850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.470302 (E_RNA) where: Base-Base interactions energy: -771.266 where: short stacking energy: -334.718 Base-Backbone interact. energy: -1.108 local terms energy: -347.096819 where: bonds (distance) C4'-P energy: -66.821 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -69.540 flat angles P-C4'-P energy: -55.562 tors. eta vs tors. theta energy: -96.728 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: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1149.075008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.075008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.672273 (E_RNA) where: Base-Base interactions energy: -796.258 where: short stacking energy: -365.871 Base-Backbone interact. energy: -1.554 local terms energy: -351.860333 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -72.160 flat angles P-C4'-P energy: -56.326 tors. eta vs tors. theta energy: -110.665 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1043.496789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.496789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.347599 (E_RNA) where: Base-Base interactions energy: -721.784 where: short stacking energy: -315.090 Base-Backbone interact. energy: 1.596 local terms energy: -325.159611 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -71.324 flat angles P-C4'-P energy: -52.209 tors. eta vs tors. theta energy: -89.842 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1035.850541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.850541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.030351 (E_RNA) where: Base-Base interactions energy: -721.707 where: short stacking energy: -301.040 Base-Backbone interact. energy: -0.343 local terms energy: -314.980519 where: bonds (distance) C4'-P energy: -59.436 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -68.148 flat angles P-C4'-P energy: -46.769 tors. eta vs tors. theta energy: -88.424 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1008.687147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.687147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.578064 (E_RNA) where: Base-Base interactions energy: -691.292 where: short stacking energy: -290.713 Base-Backbone interact. energy: 2.405 local terms energy: -320.691573 where: bonds (distance) C4'-P energy: -64.134 bonds (distance) P-C4' energy: -57.379 flat angles C4'-P-C4' energy: -71.025 flat angles P-C4'-P energy: -44.435 tors. eta vs tors. theta energy: -83.719 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: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -978.362631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.362631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.308268 (E_RNA) where: Base-Base interactions energy: -692.701 where: short stacking energy: -272.426 Base-Backbone interact. energy: -0.740 local terms energy: -286.866932 where: bonds (distance) C4'-P energy: -55.995 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -83.343 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: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1335.346497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.346497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.097126 (E_RNA) where: Base-Base interactions energy: -944.207 where: short stacking energy: -375.997 Base-Backbone interact. energy: -1.417 local terms energy: -390.473106 where: bonds (distance) C4'-P energy: -73.302 bonds (distance) P-C4' energy: -69.598 flat angles C4'-P-C4' energy: -79.991 flat angles P-C4'-P energy: -56.584 tors. eta vs tors. theta energy: -110.999 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: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1325.885401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.885401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.690185 (E_RNA) where: Base-Base interactions energy: -944.198 where: short stacking energy: -394.293 Base-Backbone interact. energy: -0.659 local terms energy: -381.833773 where: bonds (distance) C4'-P energy: -67.358 bonds (distance) P-C4' energy: -75.648 flat angles C4'-P-C4' energy: -78.948 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -122.304 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1280.665078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.665078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.417226 (E_RNA) where: Base-Base interactions energy: -921.363 where: short stacking energy: -367.267 Base-Backbone interact. energy: -1.421 local terms energy: -358.634015 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -84.214 flat angles P-C4'-P energy: -52.174 tors. eta vs tors. theta energy: -109.403 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: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1226.860694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.860694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.844155 (E_RNA) where: Base-Base interactions energy: -824.893 where: short stacking energy: -369.263 Base-Backbone interact. energy: -0.196 local terms energy: -402.754766 where: bonds (distance) C4'-P energy: -63.773 bonds (distance) P-C4' energy: -69.374 flat angles C4'-P-C4' energy: -90.570 flat angles P-C4'-P energy: -52.870 tors. eta vs tors. theta energy: -126.167 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1128.917360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.917360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.771716 (E_RNA) where: Base-Base interactions energy: -785.310 where: short stacking energy: -335.130 Base-Backbone interact. energy: -0.831 local terms energy: -343.630555 where: bonds (distance) C4'-P energy: -66.101 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -75.924 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -99.436 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: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1115.740024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.740024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.242004 (E_RNA) where: Base-Base interactions energy: -792.345 where: short stacking energy: -345.268 Base-Backbone interact. energy: 0.102 local terms energy: -324.998991 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -70.593 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -94.105 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: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1057.155868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.155868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.655994 (E_RNA) where: Base-Base interactions energy: -737.097 where: short stacking energy: -305.948 Base-Backbone interact. energy: 4.013 local terms energy: -325.572459 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -60.022 flat angles C4'-P-C4' energy: -75.640 flat angles P-C4'-P energy: -52.754 tors. eta vs tors. theta energy: -86.635 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: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1013.953370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.953370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.472799 (E_RNA) where: Base-Base interactions energy: -689.818 where: short stacking energy: -289.442 Base-Backbone interact. energy: -0.621 local terms energy: -324.033279 where: bonds (distance) C4'-P energy: -68.331 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -77.824 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -83.590 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: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1001.907473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.907473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.747547 (E_RNA) where: Base-Base interactions energy: -695.104 where: short stacking energy: -297.754 Base-Backbone interact. energy: -0.451 local terms energy: -309.192082 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -64.240 flat angles C4'-P-C4' energy: -64.050 flat angles P-C4'-P energy: -49.354 tors. eta vs tors. theta energy: -79.092 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: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -961.506061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.506061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.624405 (E_RNA) where: Base-Base interactions energy: -671.558 where: short stacking energy: -284.726 Base-Backbone interact. energy: 2.276 local terms energy: -293.342962 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -84.192 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: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1325.631747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.631747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.610339 (E_RNA) where: Base-Base interactions energy: -940.406 where: short stacking energy: -356.443 Base-Backbone interact. energy: -0.765 local terms energy: -385.439222 where: bonds (distance) C4'-P energy: -71.909 bonds (distance) P-C4' energy: -66.440 flat angles C4'-P-C4' energy: -76.272 flat angles P-C4'-P energy: -56.459 tors. eta vs tors. theta energy: -114.359 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: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1308.152513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.152513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.094307 (E_RNA) where: Base-Base interactions energy: -915.075 where: short stacking energy: -381.980 Base-Backbone interact. energy: 0.151 local terms energy: -395.170489 where: bonds (distance) C4'-P energy: -71.357 bonds (distance) P-C4' energy: -73.295 flat angles C4'-P-C4' energy: -77.459 flat angles P-C4'-P energy: -52.285 tors. eta vs tors. theta energy: -120.775 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1282.507622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.507622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.786444 (E_RNA) where: Base-Base interactions energy: -907.490 where: short stacking energy: -362.848 Base-Backbone interact. energy: 0.104 local terms energy: -376.401269 where: bonds (distance) C4'-P energy: -61.754 bonds (distance) P-C4' energy: -68.342 flat angles C4'-P-C4' energy: -79.463 flat angles P-C4'-P energy: -57.483 tors. eta vs tors. theta energy: -109.360 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: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1233.582791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.582791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.276411 (E_RNA) where: Base-Base interactions energy: -860.075 where: short stacking energy: -363.148 Base-Backbone interact. energy: 0.325 local terms energy: -374.526298 where: bonds (distance) C4'-P energy: -64.372 bonds (distance) P-C4' energy: -69.325 flat angles C4'-P-C4' energy: -77.813 flat angles P-C4'-P energy: -51.882 tors. eta vs tors. theta energy: -111.134 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1132.835182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.835182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.800697 (E_RNA) where: Base-Base interactions energy: -781.606 where: short stacking energy: -327.956 Base-Backbone interact. energy: -1.551 local terms energy: -350.644515 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -73.537 flat angles P-C4'-P energy: -59.247 tors. eta vs tors. theta energy: -107.678 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1072.387379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.387379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.284000 (E_RNA) where: Base-Base interactions energy: -743.974 where: short stacking energy: -328.712 Base-Backbone interact. energy: -0.921 local terms energy: -329.389232 where: bonds (distance) C4'-P energy: -67.361 bonds (distance) P-C4' energy: -64.162 flat angles C4'-P-C4' energy: -68.984 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -94.260 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: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1093.193814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.193814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.061030 (E_RNA) where: Base-Base interactions energy: -764.448 where: short stacking energy: -325.438 Base-Backbone interact. energy: -2.248 local terms energy: -327.365403 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -67.284 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -47.267 tors. eta vs tors. theta energy: -94.908 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1024.493333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.493333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.432700 (E_RNA) where: Base-Base interactions energy: -711.654 where: short stacking energy: -276.470 Base-Backbone interact. energy: -1.767 local terms energy: -313.011570 where: bonds (distance) C4'-P energy: -59.865 bonds (distance) P-C4' energy: -68.371 flat angles C4'-P-C4' energy: -64.581 flat angles P-C4'-P energy: -44.949 tors. eta vs tors. theta energy: -75.246 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: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -962.864932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.864932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.921475 (E_RNA) where: Base-Base interactions energy: -673.471 where: short stacking energy: -284.685 Base-Backbone interact. energy: -1.479 local terms energy: -288.971604 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -65.015 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -82.723 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: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -962.476787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.476787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.780316 (E_RNA) where: Base-Base interactions energy: -663.649 where: short stacking energy: -272.166 Base-Backbone interact. energy: 0.011 local terms energy: -300.142722 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -64.849 flat angles C4'-P-C4' energy: -69.391 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -75.389 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: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1349.514173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.514173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.512876 (E_RNA) where: Base-Base interactions energy: -950.623 where: short stacking energy: -379.629 Base-Backbone interact. energy: -0.919 local terms energy: -398.970942 where: bonds (distance) C4'-P energy: -74.366 bonds (distance) P-C4' energy: -75.873 flat angles C4'-P-C4' energy: -76.110 flat angles P-C4'-P energy: -54.515 tors. eta vs tors. theta energy: -118.106 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1311.735132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.735132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.034548 (E_RNA) where: Base-Base interactions energy: -911.971 where: short stacking energy: -391.351 Base-Backbone interact. energy: -1.415 local terms energy: -398.648515 where: bonds (distance) C4'-P energy: -74.472 bonds (distance) P-C4' energy: -75.966 flat angles C4'-P-C4' energy: -84.460 flat angles P-C4'-P energy: -52.514 tors. eta vs tors. theta energy: -111.237 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1280.867747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.867747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.495249 (E_RNA) where: Base-Base interactions energy: -902.480 where: short stacking energy: -367.023 Base-Backbone interact. energy: -1.462 local terms energy: -377.553050 where: bonds (distance) C4'-P energy: -63.630 bonds (distance) P-C4' energy: -72.834 flat angles C4'-P-C4' energy: -76.442 flat angles P-C4'-P energy: -49.196 tors. eta vs tors. theta energy: -115.451 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: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1215.955620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.955620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.733484 (E_RNA) where: Base-Base interactions energy: -850.171 where: short stacking energy: -371.302 Base-Backbone interact. energy: -1.291 local terms energy: -365.271753 where: bonds (distance) C4'-P energy: -67.305 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -72.070 flat angles P-C4'-P energy: -63.460 tors. eta vs tors. theta energy: -104.480 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: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1208.500130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.500130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.123210 (E_RNA) where: Base-Base interactions energy: -816.068 where: short stacking energy: -361.134 Base-Backbone interact. energy: -0.455 local terms energy: -392.600601 where: bonds (distance) C4'-P energy: -64.438 bonds (distance) P-C4' energy: -69.285 flat angles C4'-P-C4' energy: -84.738 flat angles P-C4'-P energy: -58.605 tors. eta vs tors. theta energy: -115.535 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1050.962985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.962985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.556605 (E_RNA) where: Base-Base interactions energy: -716.114 where: short stacking energy: -298.202 Base-Backbone interact. energy: -0.950 local terms energy: -335.492557 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -67.506 flat angles C4'-P-C4' energy: -75.605 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -91.728 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: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1075.912108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.912108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.408133 (E_RNA) where: Base-Base interactions energy: -760.036 where: short stacking energy: -307.296 Base-Backbone interact. energy: -0.578 local terms energy: -316.793828 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -73.148 flat angles P-C4'-P energy: -48.858 tors. eta vs tors. theta energy: -89.324 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -981.540799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.540799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.605047 (E_RNA) where: Base-Base interactions energy: -691.739 where: short stacking energy: -282.431 Base-Backbone interact. energy: -0.657 local terms energy: -290.209229 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -73.682 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -46.250 tors. eta vs tors. theta energy: -67.832 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: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -978.381900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.381900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.154337 (E_RNA) where: Base-Base interactions energy: -682.563 where: short stacking energy: -267.789 Base-Backbone interact. energy: -0.631 local terms energy: -295.960123 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -66.320 flat angles C4'-P-C4' energy: -70.850 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -75.294 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: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -923.621966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.621966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.335134 (E_RNA) where: Base-Base interactions energy: -651.223 where: short stacking energy: -275.063 Base-Backbone interact. energy: -0.440 local terms energy: -273.672853 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -69.099 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: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1340.822566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.822566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.074574 (E_RNA) where: Base-Base interactions energy: -943.010 where: short stacking energy: -374.159 Base-Backbone interact. energy: -0.544 local terms energy: -399.520785 where: bonds (distance) C4'-P energy: -67.069 bonds (distance) P-C4' energy: -81.272 flat angles C4'-P-C4' energy: -81.963 flat angles P-C4'-P energy: -52.688 tors. eta vs tors. theta energy: -116.529 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: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1297.636964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.636964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.330972 (E_RNA) where: Base-Base interactions energy: -928.405 where: short stacking energy: -374.876 Base-Backbone interact. energy: -3.174 local terms energy: -366.751552 where: bonds (distance) C4'-P energy: -61.637 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -76.678 flat angles P-C4'-P energy: -59.115 tors. eta vs tors. theta energy: -112.215 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: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1281.217409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.217409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.263737 (E_RNA) where: Base-Base interactions energy: -899.708 where: short stacking energy: -387.214 Base-Backbone interact. energy: -0.358 local terms energy: -383.197472 where: bonds (distance) C4'-P energy: -65.202 bonds (distance) P-C4' energy: -63.723 flat angles C4'-P-C4' energy: -81.336 flat angles P-C4'-P energy: -54.088 tors. eta vs tors. theta energy: -118.848 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1192.309538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.309538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.346469 (E_RNA) where: Base-Base interactions energy: -835.727 where: short stacking energy: -356.026 Base-Backbone interact. energy: 4.738 local terms energy: -362.357747 where: bonds (distance) C4'-P energy: -63.682 bonds (distance) P-C4' energy: -67.062 flat angles C4'-P-C4' energy: -74.369 flat angles P-C4'-P energy: -49.625 tors. eta vs tors. theta energy: -107.619 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: 223 Temperature: 1.100000 Total energy: -1213.964744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.964744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.057291 (E_RNA) where: Base-Base interactions energy: -853.693 where: short stacking energy: -354.054 Base-Backbone interact. energy: -0.272 local terms energy: -361.091905 where: bonds (distance) C4'-P energy: -62.129 bonds (distance) P-C4' energy: -68.140 flat angles C4'-P-C4' energy: -72.716 flat angles P-C4'-P energy: -50.332 tors. eta vs tors. theta energy: -107.776 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: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1127.213817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.213817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.842906 (E_RNA) where: Base-Base interactions energy: -780.190 where: short stacking energy: -332.963 Base-Backbone interact. energy: -1.320 local terms energy: -349.332440 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -62.261 flat angles C4'-P-C4' energy: -79.205 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -107.952 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1038.847346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.847346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.355936 (E_RNA) where: Base-Base interactions energy: -723.668 where: short stacking energy: -322.403 Base-Backbone interact. energy: -2.223 local terms energy: -314.464769 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -62.057 flat angles C4'-P-C4' energy: -71.215 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -89.879 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: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1063.601496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.601496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.904402 (E_RNA) where: Base-Base interactions energy: -720.441 where: short stacking energy: -323.972 Base-Backbone interact. energy: 0.368 local terms energy: -344.831094 where: bonds (distance) C4'-P energy: -62.118 bonds (distance) P-C4' energy: -64.142 flat angles C4'-P-C4' energy: -78.426 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -95.506 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -972.501290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.501290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.945878 (E_RNA) where: Base-Base interactions energy: -674.462 where: short stacking energy: -273.520 Base-Backbone interact. energy: -1.786 local terms energy: -297.698111 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -65.914 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -76.130 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: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -952.629656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.629656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.709587 (E_RNA) where: Base-Base interactions energy: -665.857 where: short stacking energy: -275.349 Base-Backbone interact. energy: -0.947 local terms energy: -287.906198 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -65.151 flat angles P-C4'-P energy: -48.004 tors. eta vs tors. theta energy: -69.724 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: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1340.476301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.476301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.737732 (E_RNA) where: Base-Base interactions energy: -959.508 where: short stacking energy: -388.190 Base-Backbone interact. energy: -4.136 local terms energy: -377.093484 where: bonds (distance) C4'-P energy: -61.300 bonds (distance) P-C4' energy: -63.262 flat angles C4'-P-C4' energy: -81.359 flat angles P-C4'-P energy: -54.469 tors. eta vs tors. theta energy: -116.704 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: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1316.420982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.420982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.153351 (E_RNA) where: Base-Base interactions energy: -925.317 where: short stacking energy: -381.330 Base-Backbone interact. energy: -1.201 local terms energy: -390.634840 where: bonds (distance) C4'-P energy: -81.355 bonds (distance) P-C4' energy: -68.406 flat angles C4'-P-C4' energy: -77.760 flat angles P-C4'-P energy: -49.259 tors. eta vs tors. theta energy: -113.855 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1261.965031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.965031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.296734 (E_RNA) where: Base-Base interactions energy: -887.586 where: short stacking energy: -367.339 Base-Backbone interact. energy: 0.962 local terms energy: -376.673504 where: bonds (distance) C4'-P energy: -61.848 bonds (distance) P-C4' energy: -78.295 flat angles C4'-P-C4' energy: -77.271 flat angles P-C4'-P energy: -53.873 tors. eta vs tors. theta energy: -105.386 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: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1205.348363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.348363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.287136 (E_RNA) where: Base-Base interactions energy: -824.166 where: short stacking energy: -359.734 Base-Backbone interact. energy: -0.623 local terms energy: -382.498363 where: bonds (distance) C4'-P energy: -65.865 bonds (distance) P-C4' energy: -76.392 flat angles C4'-P-C4' energy: -74.115 flat angles P-C4'-P energy: -60.127 tors. eta vs tors. theta energy: -105.999 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: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1199.865005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.865005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.281060 (E_RNA) where: Base-Base interactions energy: -834.615 where: short stacking energy: -334.668 Base-Backbone interact. energy: -0.915 local terms energy: -365.750808 where: bonds (distance) C4'-P energy: -69.675 bonds (distance) P-C4' energy: -62.616 flat angles C4'-P-C4' energy: -73.975 flat angles P-C4'-P energy: -53.597 tors. eta vs tors. theta energy: -105.888 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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1141.633491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.633491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.575806 (E_RNA) where: Base-Base interactions energy: -804.158 where: short stacking energy: -330.387 Base-Backbone interact. energy: -0.277 local terms energy: -339.141083 where: bonds (distance) C4'-P energy: -65.957 bonds (distance) P-C4' energy: -59.222 flat angles C4'-P-C4' energy: -67.296 flat angles P-C4'-P energy: -44.796 tors. eta vs tors. theta energy: -101.869 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: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1076.962878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.962878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.162350 (E_RNA) where: Base-Base interactions energy: -739.410 where: short stacking energy: -320.006 Base-Backbone interact. energy: -0.851 local terms energy: -339.901554 where: bonds (distance) C4'-P energy: -63.882 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -68.423 flat angles P-C4'-P energy: -46.740 tors. eta vs tors. theta energy: -99.630 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1033.042072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.042072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.342861 (E_RNA) where: Base-Base interactions energy: -729.958 where: short stacking energy: -310.691 Base-Backbone interact. energy: -0.589 local terms energy: -305.796379 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -66.488 flat angles C4'-P-C4' energy: -66.617 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -85.628 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: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -965.255225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.255225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.228079 (E_RNA) where: Base-Base interactions energy: -664.557 where: short stacking energy: -268.236 Base-Backbone interact. energy: 1.342 local terms energy: -303.013760 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -72.778 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -75.046 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: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -954.447940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.447940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.431118 (E_RNA) where: Base-Base interactions energy: -676.904 where: short stacking energy: -281.110 Base-Backbone interact. energy: -1.609 local terms energy: -276.917532 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -58.683 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -77.375 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1345.793279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.793279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.397787 (E_RNA) where: Base-Base interactions energy: -942.495 where: short stacking energy: -381.194 Base-Backbone interact. energy: -2.135 local terms energy: -401.767650 where: bonds (distance) C4'-P energy: -73.913 bonds (distance) P-C4' energy: -72.999 flat angles C4'-P-C4' energy: -83.298 flat angles P-C4'-P energy: -55.080 tors. eta vs tors. theta energy: -116.478 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: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1302.486874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.486874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.981682 (E_RNA) where: Base-Base interactions energy: -911.150 where: short stacking energy: -373.728 Base-Backbone interact. energy: -1.435 local terms energy: -390.396968 where: bonds (distance) C4'-P energy: -71.712 bonds (distance) P-C4' energy: -65.762 flat angles C4'-P-C4' energy: -85.150 flat angles P-C4'-P energy: -56.087 tors. eta vs tors. theta energy: -111.686 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: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1283.382969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.382969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.493645 (E_RNA) where: Base-Base interactions energy: -891.084 where: short stacking energy: -368.001 Base-Backbone interact. energy: -1.003 local terms energy: -392.406602 where: bonds (distance) C4'-P energy: -69.662 bonds (distance) P-C4' energy: -76.528 flat angles C4'-P-C4' energy: -77.010 flat angles P-C4'-P energy: -61.510 tors. eta vs tors. theta energy: -107.696 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: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1227.805697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.805697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.253856 (E_RNA) where: Base-Base interactions energy: -860.203 where: short stacking energy: -387.950 Base-Backbone interact. energy: -0.828 local terms energy: -367.222604 where: bonds (distance) C4'-P energy: -57.522 bonds (distance) P-C4' energy: -63.314 flat angles C4'-P-C4' energy: -74.481 flat angles P-C4'-P energy: -53.166 tors. eta vs tors. theta energy: -118.740 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1189.262662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.262662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.480614 (E_RNA) where: Base-Base interactions energy: -826.963 where: short stacking energy: -366.971 Base-Backbone interact. energy: -0.782 local terms energy: -362.735646 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -61.171 flat angles C4'-P-C4' energy: -81.530 flat angles P-C4'-P energy: -50.559 tors. eta vs tors. theta energy: -113.172 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1126.043916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.043916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.254096 (E_RNA) where: Base-Base interactions energy: -774.788 where: short stacking energy: -342.163 Base-Backbone interact. energy: 1.404 local terms energy: -353.870460 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -72.971 flat angles C4'-P-C4' energy: -78.238 flat angles P-C4'-P energy: -51.218 tors. eta vs tors. theta energy: -98.793 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: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1060.369585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.369585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.086194 (E_RNA) where: Base-Base interactions energy: -737.624 where: short stacking energy: -318.877 Base-Backbone interact. energy: 0.186 local terms energy: -324.648216 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -60.130 flat angles C4'-P-C4' energy: -74.428 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -95.012 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: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1047.293596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.293596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.663502 (E_RNA) where: Base-Base interactions energy: -730.617 where: short stacking energy: -298.343 Base-Backbone interact. energy: -0.559 local terms energy: -317.487586 where: bonds (distance) C4'-P energy: -62.892 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -79.304 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -82.821 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -997.980119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.980119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.479550 (E_RNA) where: Base-Base interactions energy: -685.071 where: short stacking energy: -297.194 Base-Backbone interact. energy: -0.285 local terms energy: -314.123443 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -61.800 flat angles C4'-P-C4' energy: -65.829 flat angles P-C4'-P energy: -46.720 tors. eta vs tors. theta energy: -88.450 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -943.844590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.844590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.695635 (E_RNA) where: Base-Base interactions energy: -660.698 where: short stacking energy: -269.288 Base-Backbone interact. energy: -0.329 local terms energy: -283.668923 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -61.234 flat angles C4'-P-C4' energy: -70.441 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -72.294 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: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1337.625951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.625951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.597519 (E_RNA) where: Base-Base interactions energy: -940.194 where: short stacking energy: -379.422 Base-Backbone interact. energy: -1.470 local terms energy: -396.933664 where: bonds (distance) C4'-P energy: -71.090 bonds (distance) P-C4' energy: -69.782 flat angles C4'-P-C4' energy: -81.539 flat angles P-C4'-P energy: -59.228 tors. eta vs tors. theta energy: -115.294 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1317.842470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.842470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.322833 (E_RNA) where: Base-Base interactions energy: -941.195 where: short stacking energy: -390.950 Base-Backbone interact. energy: -1.850 local terms energy: -375.278035 where: bonds (distance) C4'-P energy: -74.536 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -74.970 flat angles P-C4'-P energy: -58.239 tors. eta vs tors. theta energy: -107.621 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1299.901272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.901272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.546289 (E_RNA) where: Base-Base interactions energy: -926.184 where: short stacking energy: -390.856 Base-Backbone interact. energy: -2.228 local terms energy: -372.133720 where: bonds (distance) C4'-P energy: -63.760 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -85.318 flat angles P-C4'-P energy: -50.895 tors. eta vs tors. theta energy: -112.294 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1228.682102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.682102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.287520 (E_RNA) where: Base-Base interactions energy: -859.652 where: short stacking energy: -371.382 Base-Backbone interact. energy: -0.704 local terms energy: -369.931827 where: bonds (distance) C4'-P energy: -64.197 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -78.727 flat angles P-C4'-P energy: -54.267 tors. eta vs tors. theta energy: -118.398 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1175.052321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.052321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.639006 (E_RNA) where: Base-Base interactions energy: -830.533 where: short stacking energy: -354.773 Base-Backbone interact. energy: -1.434 local terms energy: -343.672521 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -81.377 flat angles P-C4'-P energy: -53.883 tors. eta vs tors. theta energy: -101.704 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1145.818933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.818933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.228214 (E_RNA) where: Base-Base interactions energy: -783.235 where: short stacking energy: -339.755 Base-Backbone interact. energy: -3.290 local terms energy: -360.703074 where: bonds (distance) C4'-P energy: -64.093 bonds (distance) P-C4' energy: -59.433 flat angles C4'-P-C4' energy: -78.209 flat angles P-C4'-P energy: -56.141 tors. eta vs tors. theta energy: -102.827 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1088.981883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.981883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.747894 (E_RNA) where: Base-Base interactions energy: -745.583 where: short stacking energy: -314.109 Base-Backbone interact. energy: -0.410 local terms energy: -343.754982 where: bonds (distance) C4'-P energy: -60.404 bonds (distance) P-C4' energy: -60.328 flat angles C4'-P-C4' energy: -74.820 flat angles P-C4'-P energy: -46.613 tors. eta vs tors. theta energy: -101.590 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1056.802107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.802107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.782363 (E_RNA) where: Base-Base interactions energy: -737.471 where: short stacking energy: -326.649 Base-Backbone interact. energy: -1.183 local terms energy: -319.129153 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -57.666 flat angles C4'-P-C4' energy: -69.014 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -99.065 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: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1001.589199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.589199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.553102 (E_RNA) where: Base-Base interactions energy: -699.342 where: short stacking energy: -285.638 Base-Backbone interact. energy: -2.058 local terms energy: -301.153653 where: bonds (distance) C4'-P energy: -59.988 bonds (distance) P-C4' energy: -61.342 flat angles C4'-P-C4' energy: -66.384 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -77.610 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: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -983.224981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.224981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.280798 (E_RNA) where: Base-Base interactions energy: -659.817 where: short stacking energy: -285.331 Base-Backbone interact. energy: -2.708 local terms energy: -323.755698 where: bonds (distance) C4'-P energy: -59.517 bonds (distance) P-C4' energy: -58.921 flat angles C4'-P-C4' energy: -63.197 flat angles P-C4'-P energy: -52.422 tors. eta vs tors. theta energy: -89.698 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1335.287388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.287388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.873896 (E_RNA) where: Base-Base interactions energy: -968.309 where: short stacking energy: -388.399 Base-Backbone interact. energy: -1.542 local terms energy: -366.023335 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -63.799 flat angles C4'-P-C4' energy: -77.135 flat angles P-C4'-P energy: -54.160 tors. eta vs tors. theta energy: -111.522 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1299.061769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.061769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.918991 (E_RNA) where: Base-Base interactions energy: -920.040 where: short stacking energy: -382.614 Base-Backbone interact. energy: 0.173 local terms energy: -380.051189 where: bonds (distance) C4'-P energy: -67.101 bonds (distance) P-C4' energy: -72.341 flat angles C4'-P-C4' energy: -82.295 flat angles P-C4'-P energy: -43.634 tors. eta vs tors. theta energy: -114.680 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: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1297.334042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.334042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.153863 (E_RNA) where: Base-Base interactions energy: -913.133 where: short stacking energy: -370.740 Base-Backbone interact. energy: -1.663 local terms energy: -383.357251 where: bonds (distance) C4'-P energy: -70.916 bonds (distance) P-C4' energy: -67.398 flat angles C4'-P-C4' energy: -76.726 flat angles P-C4'-P energy: -55.330 tors. eta vs tors. theta energy: -112.988 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: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1221.159425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.159425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.541630 (E_RNA) where: Base-Base interactions energy: -858.090 where: short stacking energy: -368.137 Base-Backbone interact. energy: -0.851 local terms energy: -363.600963 where: bonds (distance) C4'-P energy: -63.048 bonds (distance) P-C4' energy: -64.925 flat angles C4'-P-C4' energy: -78.450 flat angles P-C4'-P energy: -47.382 tors. eta vs tors. theta energy: -109.795 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: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1211.041853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.041853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.349341 (E_RNA) where: Base-Base interactions energy: -845.642 where: short stacking energy: -353.038 Base-Backbone interact. energy: -2.298 local terms energy: -365.409135 where: bonds (distance) C4'-P energy: -57.149 bonds (distance) P-C4' energy: -68.214 flat angles C4'-P-C4' energy: -75.887 flat angles P-C4'-P energy: -50.378 tors. eta vs tors. theta energy: -113.782 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: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1122.118732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.118732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.935136 (E_RNA) where: Base-Base interactions energy: -785.429 where: short stacking energy: -350.881 Base-Backbone interact. energy: -0.032 local terms energy: -338.474145 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -61.913 flat angles C4'-P-C4' energy: -68.917 flat angles P-C4'-P energy: -48.523 tors. eta vs tors. theta energy: -109.376 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1097.353505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.353505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.067183 (E_RNA) where: Base-Base interactions energy: -739.641 where: short stacking energy: -299.259 Base-Backbone interact. energy: -0.627 local terms energy: -357.799089 where: bonds (distance) C4'-P energy: -67.041 bonds (distance) P-C4' energy: -69.534 flat angles C4'-P-C4' energy: -84.719 flat angles P-C4'-P energy: -51.431 tors. eta vs tors. theta energy: -85.074 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1024.426870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.426870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.122709 (E_RNA) where: Base-Base interactions energy: -709.507 where: short stacking energy: -302.481 Base-Backbone interact. energy: -0.836 local terms energy: -315.779757 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -73.633 flat angles P-C4'-P energy: -47.422 tors. eta vs tors. theta energy: -86.610 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: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1031.526066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.526066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.873712 (E_RNA) where: Base-Base interactions energy: -722.239 where: short stacking energy: -297.765 Base-Backbone interact. energy: 2.659 local terms energy: -313.293558 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -66.454 flat angles C4'-P-C4' energy: -68.043 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -81.436 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -983.258713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.258713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.132790 (E_RNA) where: Base-Base interactions energy: -690.978 where: short stacking energy: -284.821 Base-Backbone interact. energy: 0.484 local terms energy: -294.638377 where: bonds (distance) C4'-P energy: -61.659 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -65.854 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -79.970 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: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1347.212231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.212231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.588885 (E_RNA) where: Base-Base interactions energy: -942.608 where: short stacking energy: -386.909 Base-Backbone interact. energy: -2.283 local terms energy: -402.697977 where: bonds (distance) C4'-P energy: -71.384 bonds (distance) P-C4' energy: -74.162 flat angles C4'-P-C4' energy: -79.249 flat angles P-C4'-P energy: -59.866 tors. eta vs tors. theta energy: -118.036 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1311.702715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.702715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.057295 (E_RNA) where: Base-Base interactions energy: -919.218 where: short stacking energy: -394.227 Base-Backbone interact. energy: -1.341 local terms energy: -391.498483 where: bonds (distance) C4'-P energy: -66.014 bonds (distance) P-C4' energy: -80.576 flat angles C4'-P-C4' energy: -78.357 flat angles P-C4'-P energy: -52.506 tors. eta vs tors. theta energy: -114.045 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1291.901276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.901276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.750835 (E_RNA) where: Base-Base interactions energy: -907.552 where: short stacking energy: -376.888 Base-Backbone interact. energy: 0.807 local terms energy: -390.006112 where: bonds (distance) C4'-P energy: -71.073 bonds (distance) P-C4' energy: -66.647 flat angles C4'-P-C4' energy: -89.623 flat angles P-C4'-P energy: -51.066 tors. eta vs tors. theta energy: -111.597 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1223.704640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.704640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.047380 (E_RNA) where: Base-Base interactions energy: -843.785 where: short stacking energy: -359.762 Base-Backbone interact. energy: 4.627 local terms energy: -385.889843 where: bonds (distance) C4'-P energy: -65.550 bonds (distance) P-C4' energy: -64.937 flat angles C4'-P-C4' energy: -83.319 flat angles P-C4'-P energy: -57.244 tors. eta vs tors. theta energy: -114.840 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1202.040846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.040846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.225828 (E_RNA) where: Base-Base interactions energy: -852.443 where: short stacking energy: -351.248 Base-Backbone interact. energy: -0.864 local terms energy: -350.918258 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -75.756 flat angles P-C4'-P energy: -49.615 tors. eta vs tors. theta energy: -117.918 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: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1115.359158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.359158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.026810 (E_RNA) where: Base-Base interactions energy: -785.271 where: short stacking energy: -335.325 Base-Backbone interact. energy: 1.617 local terms energy: -332.372470 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -60.123 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -52.050 tors. eta vs tors. theta energy: -107.771 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1075.393609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.393609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.299314 (E_RNA) where: Base-Base interactions energy: -753.533 where: short stacking energy: -303.926 Base-Backbone interact. energy: -2.160 local terms energy: -320.606264 where: bonds (distance) C4'-P energy: -66.609 bonds (distance) P-C4' energy: -61.760 flat angles C4'-P-C4' energy: -75.258 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -80.817 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -996.403814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.403814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.005299 (E_RNA) where: Base-Base interactions energy: -691.192 where: short stacking energy: -288.616 Base-Backbone interact. energy: 4.176 local terms energy: -309.989248 where: bonds (distance) C4'-P energy: -65.314 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -51.333 tors. eta vs tors. theta energy: -77.249 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: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -999.739397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.739397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.004486 (E_RNA) where: Base-Base interactions energy: -673.310 where: short stacking energy: -283.616 Base-Backbone interact. energy: -1.894 local terms energy: -326.800378 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -71.213 flat angles C4'-P-C4' energy: -72.282 flat angles P-C4'-P energy: -44.578 tors. eta vs tors. theta energy: -86.807 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: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -920.579903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.579903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.631456 (E_RNA) where: Base-Base interactions energy: -651.932 where: short stacking energy: -267.885 Base-Backbone interact. energy: 0.907 local terms energy: -270.606633 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -58.019 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -73.539 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1349.145196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.145196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.566048 (E_RNA) where: Base-Base interactions energy: -953.952 where: short stacking energy: -386.470 Base-Backbone interact. energy: -1.320 local terms energy: -394.294667 where: bonds (distance) C4'-P energy: -67.457 bonds (distance) P-C4' energy: -69.416 flat angles C4'-P-C4' energy: -88.417 flat angles P-C4'-P energy: -54.040 tors. eta vs tors. theta energy: -114.965 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: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1301.793501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.793501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.242194 (E_RNA) where: Base-Base interactions energy: -899.579 where: short stacking energy: -402.621 Base-Backbone interact. energy: -0.878 local terms energy: -401.784830 where: bonds (distance) C4'-P energy: -68.188 bonds (distance) P-C4' energy: -67.631 flat angles C4'-P-C4' energy: -86.307 flat angles P-C4'-P energy: -57.415 tors. eta vs tors. theta energy: -122.245 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1294.647869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.647869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.998791 (E_RNA) where: Base-Base interactions energy: -898.072 where: short stacking energy: -364.986 Base-Backbone interact. energy: -1.831 local terms energy: -395.096216 where: bonds (distance) C4'-P energy: -63.113 bonds (distance) P-C4' energy: -74.116 flat angles C4'-P-C4' energy: -84.621 flat angles P-C4'-P energy: -61.112 tors. eta vs tors. theta energy: -112.134 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1228.956474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.956474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.201192 (E_RNA) where: Base-Base interactions energy: -838.486 where: short stacking energy: -353.775 Base-Backbone interact. energy: -3.015 local terms energy: -388.699357 where: bonds (distance) C4'-P energy: -74.600 bonds (distance) P-C4' energy: -69.441 flat angles C4'-P-C4' energy: -75.009 flat angles P-C4'-P energy: -57.386 tors. eta vs tors. theta energy: -112.262 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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1193.091095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.091095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.218106 (E_RNA) where: Base-Base interactions energy: -828.189 where: short stacking energy: -360.890 Base-Backbone interact. energy: -1.068 local terms energy: -364.961501 where: bonds (distance) C4'-P energy: -58.986 bonds (distance) P-C4' energy: -69.419 flat angles C4'-P-C4' energy: -74.284 flat angles P-C4'-P energy: -50.989 tors. eta vs tors. theta energy: -111.285 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: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1095.320912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.320912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.399210 (E_RNA) where: Base-Base interactions energy: -767.951 where: short stacking energy: -326.741 Base-Backbone interact. energy: -0.453 local terms energy: -328.994547 where: bonds (distance) C4'-P energy: -67.157 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -69.079 flat angles P-C4'-P energy: -55.813 tors. eta vs tors. theta energy: -87.156 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1025.789676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.789676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.190780 (E_RNA) where: Base-Base interactions energy: -701.818 where: short stacking energy: -300.262 Base-Backbone interact. energy: -2.786 local terms energy: -321.586881 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -76.530 flat angles C4'-P-C4' energy: -67.090 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -86.394 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: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1014.838862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.838862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.660273 (E_RNA) where: Base-Base interactions energy: -715.118 where: short stacking energy: -305.100 Base-Backbone interact. energy: -0.944 local terms energy: -299.598563 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -83.078 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -957.335448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.335448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.734522 (E_RNA) where: Base-Base interactions energy: -675.844 where: short stacking energy: -254.156 Base-Backbone interact. energy: -1.805 local terms energy: -281.085458 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -59.130 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -75.451 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: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -947.487688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.487688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.905255 (E_RNA) where: Base-Base interactions energy: -665.363 where: short stacking energy: -268.868 Base-Backbone interact. energy: -1.520 local terms energy: -282.021861 where: bonds (distance) C4'-P energy: -54.940 bonds (distance) P-C4' energy: -63.001 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -76.170 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: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1362.185669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.185669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.419256 (E_RNA) where: Base-Base interactions energy: -957.789 where: short stacking energy: -389.260 Base-Backbone interact. energy: -1.430 local terms energy: -404.199374 where: bonds (distance) C4'-P energy: -74.035 bonds (distance) P-C4' energy: -73.257 flat angles C4'-P-C4' energy: -86.509 flat angles P-C4'-P energy: -50.694 tors. eta vs tors. theta energy: -119.704 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1328.841157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.841157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.040293 (E_RNA) where: Base-Base interactions energy: -941.595 where: short stacking energy: -385.077 Base-Backbone interact. energy: -2.838 local terms energy: -385.607735 where: bonds (distance) C4'-P energy: -74.480 bonds (distance) P-C4' energy: -67.876 flat angles C4'-P-C4' energy: -84.627 flat angles P-C4'-P energy: -45.635 tors. eta vs tors. theta energy: -112.990 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1285.807211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.807211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.332859 (E_RNA) where: Base-Base interactions energy: -910.359 where: short stacking energy: -369.801 Base-Backbone interact. energy: -2.398 local terms energy: -373.575983 where: bonds (distance) C4'-P energy: -62.815 bonds (distance) P-C4' energy: -66.365 flat angles C4'-P-C4' energy: -78.182 flat angles P-C4'-P energy: -52.458 tors. eta vs tors. theta energy: -113.755 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1238.461050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.461050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.869177 (E_RNA) where: Base-Base interactions energy: -861.877 where: short stacking energy: -377.560 Base-Backbone interact. energy: -1.256 local terms energy: -376.735945 where: bonds (distance) C4'-P energy: -64.230 bonds (distance) P-C4' energy: -66.503 flat angles C4'-P-C4' energy: -74.712 flat angles P-C4'-P energy: -58.643 tors. eta vs tors. theta energy: -112.648 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: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1176.388978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.388978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.449117 (E_RNA) where: Base-Base interactions energy: -820.630 where: short stacking energy: -365.325 Base-Backbone interact. energy: -0.681 local terms energy: -356.137745 where: bonds (distance) C4'-P energy: -52.564 bonds (distance) P-C4' energy: -66.891 flat angles C4'-P-C4' energy: -79.254 flat angles P-C4'-P energy: -44.208 tors. eta vs tors. theta energy: -113.222 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1117.762230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.762230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.217893 (E_RNA) where: Base-Base interactions energy: -784.124 where: short stacking energy: -320.312 Base-Backbone interact. energy: -1.056 local terms energy: -334.037819 where: bonds (distance) C4'-P energy: -57.915 bonds (distance) P-C4' energy: -61.445 flat angles C4'-P-C4' energy: -68.108 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -99.613 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1030.902646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.902646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.904563 (E_RNA) where: Base-Base interactions energy: -734.213 where: short stacking energy: -317.582 Base-Backbone interact. energy: 0.222 local terms energy: -297.913631 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -61.396 flat angles P-C4'-P energy: -41.105 tors. eta vs tors. theta energy: -88.460 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: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1012.606521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.606521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.025946 (E_RNA) where: Base-Base interactions energy: -692.500 where: short stacking energy: -284.064 Base-Backbone interact. energy: -0.606 local terms energy: -319.920502 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -60.314 flat angles C4'-P-C4' energy: -72.644 flat angles P-C4'-P energy: -52.267 tors. eta vs tors. theta energy: -79.787 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -990.361736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.361736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.126885 (E_RNA) where: Base-Base interactions energy: -697.414 where: short stacking energy: -287.382 Base-Backbone interact. energy: 0.006 local terms energy: -294.718836 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -69.424 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -89.464 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: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -930.819858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.819858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.423343 (E_RNA) where: Base-Base interactions energy: -632.574 where: short stacking energy: -259.037 Base-Backbone interact. energy: -1.207 local terms energy: -298.641815 where: bonds (distance) C4'-P energy: -59.602 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -63.650 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -78.737 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: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1359.057560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.057560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.103216 (E_RNA) where: Base-Base interactions energy: -959.373 where: short stacking energy: -370.710 Base-Backbone interact. energy: -1.105 local terms energy: -399.625095 where: bonds (distance) C4'-P energy: -65.599 bonds (distance) P-C4' energy: -76.720 flat angles C4'-P-C4' energy: -84.328 flat angles P-C4'-P energy: -60.037 tors. eta vs tors. theta energy: -112.941 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1308.175077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.175077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.000777 (E_RNA) where: Base-Base interactions energy: -929.362 where: short stacking energy: -367.887 Base-Backbone interact. energy: 1.649 local terms energy: -381.287957 where: bonds (distance) C4'-P energy: -72.417 bonds (distance) P-C4' energy: -68.461 flat angles C4'-P-C4' energy: -73.876 flat angles P-C4'-P energy: -60.311 tors. eta vs tors. theta energy: -106.223 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1285.782457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.782457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.075822 (E_RNA) where: Base-Base interactions energy: -912.620 where: short stacking energy: -371.329 Base-Backbone interact. energy: -2.891 local terms energy: -370.565048 where: bonds (distance) C4'-P energy: -59.789 bonds (distance) P-C4' energy: -71.556 flat angles C4'-P-C4' energy: -72.279 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -118.415 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1228.515206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.515206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.912013 (E_RNA) where: Base-Base interactions energy: -852.217 where: short stacking energy: -373.101 Base-Backbone interact. energy: -0.744 local terms energy: -376.950797 where: bonds (distance) C4'-P energy: -65.139 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -84.123 flat angles P-C4'-P energy: -58.920 tors. eta vs tors. theta energy: -108.684 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: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1174.391936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.391936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.470203 (E_RNA) where: Base-Base interactions energy: -800.628 where: short stacking energy: -353.802 Base-Backbone interact. energy: -1.335 local terms energy: -373.508005 where: bonds (distance) C4'-P energy: -69.705 bonds (distance) P-C4' energy: -63.901 flat angles C4'-P-C4' energy: -75.116 flat angles P-C4'-P energy: -56.455 tors. eta vs tors. theta energy: -108.331 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1108.364577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.364577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.400111 (E_RNA) where: Base-Base interactions energy: -784.364 where: short stacking energy: -329.590 Base-Backbone interact. energy: -0.943 local terms energy: -324.092798 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -64.535 flat angles C4'-P-C4' energy: -67.650 flat angles P-C4'-P energy: -45.485 tors. eta vs tors. theta energy: -85.231 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1032.753623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.753623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.171784 (E_RNA) where: Base-Base interactions energy: -710.168 where: short stacking energy: -298.293 Base-Backbone interact. energy: 0.201 local terms energy: -324.204735 where: bonds (distance) C4'-P energy: -58.855 bonds (distance) P-C4' energy: -59.206 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -61.233 tors. eta vs tors. theta energy: -90.210 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -976.271384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.271384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.126815 (E_RNA) where: Base-Base interactions energy: -688.347 where: short stacking energy: -283.476 Base-Backbone interact. energy: -1.536 local terms energy: -288.243548 where: bonds (distance) C4'-P energy: -57.339 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -63.903 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -75.792 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: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1016.843432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.843432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.563046 (E_RNA) where: Base-Base interactions energy: -715.106 where: short stacking energy: -305.149 Base-Backbone interact. energy: -0.642 local terms energy: -302.814275 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -64.290 flat angles C4'-P-C4' energy: -73.047 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -90.699 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: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -946.751920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.751920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.299100 (E_RNA) where: Base-Base interactions energy: -658.256 where: short stacking energy: -297.292 Base-Backbone interact. energy: 3.895 local terms energy: -293.938483 where: bonds (distance) C4'-P energy: -61.841 bonds (distance) P-C4' energy: -57.147 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -85.378 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1351.186872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.186872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.079764 (E_RNA) where: Base-Base interactions energy: -956.120 where: short stacking energy: -379.512 Base-Backbone interact. energy: -1.578 local terms energy: -394.382365 where: bonds (distance) C4'-P energy: -78.734 bonds (distance) P-C4' energy: -70.164 flat angles C4'-P-C4' energy: -84.539 flat angles P-C4'-P energy: -50.994 tors. eta vs tors. theta energy: -109.951 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1320.542217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.542217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.996189 (E_RNA) where: Base-Base interactions energy: -938.421 where: short stacking energy: -379.387 Base-Backbone interact. energy: -3.325 local terms energy: -380.249980 where: bonds (distance) C4'-P energy: -64.138 bonds (distance) P-C4' energy: -74.459 flat angles C4'-P-C4' energy: -80.900 flat angles P-C4'-P energy: -49.662 tors. eta vs tors. theta energy: -111.091 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: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1260.065785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.065785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.389913 (E_RNA) where: Base-Base interactions energy: -895.659 where: short stacking energy: -383.984 Base-Backbone interact. energy: 0.521 local terms energy: -366.251552 where: bonds (distance) C4'-P energy: -65.047 bonds (distance) P-C4' energy: -63.774 flat angles C4'-P-C4' energy: -76.586 flat angles P-C4'-P energy: -44.626 tors. eta vs tors. theta energy: -116.219 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: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1257.202358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.202358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.351728 (E_RNA) where: Base-Base interactions energy: -882.446 where: short stacking energy: -374.108 Base-Backbone interact. energy: -1.820 local terms energy: -374.085279 where: bonds (distance) C4'-P energy: -59.212 bonds (distance) P-C4' energy: -61.497 flat angles C4'-P-C4' energy: -78.451 flat angles P-C4'-P energy: -60.915 tors. eta vs tors. theta energy: -114.011 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: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1170.247638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.247638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.057236 (E_RNA) where: Base-Base interactions energy: -817.839 where: short stacking energy: -354.760 Base-Backbone interact. energy: -1.577 local terms energy: -351.640919 where: bonds (distance) C4'-P energy: -66.967 bonds (distance) P-C4' energy: -63.008 flat angles C4'-P-C4' energy: -74.009 flat angles P-C4'-P energy: -49.000 tors. eta vs tors. theta energy: -98.657 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1164.067592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.067592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.281558 (E_RNA) where: Base-Base interactions energy: -796.314 where: short stacking energy: -342.539 Base-Backbone interact. energy: -0.332 local terms energy: -368.635422 where: bonds (distance) C4'-P energy: -70.666 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -82.263 flat angles P-C4'-P energy: -49.711 tors. eta vs tors. theta energy: -110.447 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1041.811002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.811002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.421503 (E_RNA) where: Base-Base interactions energy: -743.671 where: short stacking energy: -303.209 Base-Backbone interact. energy: -1.380 local terms energy: -298.370003 where: bonds (distance) C4'-P energy: -63.713 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -66.467 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -83.523 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: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1048.399637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.399637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.681307 (E_RNA) where: Base-Base interactions energy: -728.843 where: short stacking energy: -295.236 Base-Backbone interact. energy: -2.154 local terms energy: -318.684520 where: bonds (distance) C4'-P energy: -58.345 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -70.313 flat angles P-C4'-P energy: -51.720 tors. eta vs tors. theta energy: -86.641 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: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1010.336164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.336164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.506296 (E_RNA) where: Base-Base interactions energy: -694.424 where: short stacking energy: -308.133 Base-Backbone interact. energy: -0.614 local terms energy: -316.467752 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -74.708 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -88.404 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: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -966.980431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.980431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.864019 (E_RNA) where: Base-Base interactions energy: -671.913 where: short stacking energy: -276.607 Base-Backbone interact. energy: -1.360 local terms energy: -295.590620 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -59.999 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -48.704 tors. eta vs tors. theta energy: -75.771 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: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1349.674303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.674303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.075266 (E_RNA) where: Base-Base interactions energy: -944.939 where: short stacking energy: -384.815 Base-Backbone interact. energy: -1.331 local terms energy: -403.804464 where: bonds (distance) C4'-P energy: -65.304 bonds (distance) P-C4' energy: -73.959 flat angles C4'-P-C4' energy: -85.231 flat angles P-C4'-P energy: -63.335 tors. eta vs tors. theta energy: -115.975 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1319.655549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.655549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.818887 (E_RNA) where: Base-Base interactions energy: -930.969 where: short stacking energy: -376.266 Base-Backbone interact. energy: -1.762 local terms energy: -388.088102 where: bonds (distance) C4'-P energy: -69.223 bonds (distance) P-C4' energy: -72.105 flat angles C4'-P-C4' energy: -83.958 flat angles P-C4'-P energy: -48.053 tors. eta vs tors. theta energy: -114.749 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: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1252.646991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.646991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.411153 (E_RNA) where: Base-Base interactions energy: -866.177 where: short stacking energy: -361.370 Base-Backbone interact. energy: -1.984 local terms energy: -385.250115 where: bonds (distance) C4'-P energy: -68.511 bonds (distance) P-C4' energy: -68.558 flat angles C4'-P-C4' energy: -84.369 flat angles P-C4'-P energy: -51.049 tors. eta vs tors. theta energy: -112.763 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: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1250.807470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.807470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.517433 (E_RNA) where: Base-Base interactions energy: -878.458 where: short stacking energy: -372.534 Base-Backbone interact. energy: -0.468 local terms energy: -372.591015 where: bonds (distance) C4'-P energy: -60.162 bonds (distance) P-C4' energy: -62.500 flat angles C4'-P-C4' energy: -86.433 flat angles P-C4'-P energy: -53.463 tors. eta vs tors. theta energy: -110.032 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: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1174.064442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.064442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.795387 (E_RNA) where: Base-Base interactions energy: -812.692 where: short stacking energy: -343.375 Base-Backbone interact. energy: -0.899 local terms energy: -361.204639 where: bonds (distance) C4'-P energy: -62.489 bonds (distance) P-C4' energy: -65.032 flat angles C4'-P-C4' energy: -68.274 flat angles P-C4'-P energy: -59.340 tors. eta vs tors. theta energy: -106.070 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1157.608723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.608723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.569966 (E_RNA) where: Base-Base interactions energy: -813.042 where: short stacking energy: -354.788 Base-Backbone interact. energy: -0.835 local terms energy: -344.692460 where: bonds (distance) C4'-P energy: -59.715 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -80.034 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -109.515 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1046.806034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.806034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.992085 (E_RNA) where: Base-Base interactions energy: -731.403 where: short stacking energy: -304.641 Base-Backbone interact. energy: -0.367 local terms energy: -316.222680 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -65.676 flat angles C4'-P-C4' energy: -71.058 flat angles P-C4'-P energy: -43.721 tors. eta vs tors. theta energy: -77.202 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: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1039.370319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.370319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.794744 (E_RNA) where: Base-Base interactions energy: -737.635 where: short stacking energy: -312.552 Base-Backbone interact. energy: 3.219 local terms energy: -308.378150 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -69.628 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -87.321 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: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -976.088408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.088408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.397249 (E_RNA) where: Base-Base interactions energy: -684.667 where: short stacking energy: -285.496 Base-Backbone interact. energy: -0.559 local terms energy: -293.170748 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -65.751 flat angles C4'-P-C4' energy: -69.771 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -75.301 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -968.137965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.137965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.293705 (E_RNA) where: Base-Base interactions energy: -672.386 where: short stacking energy: -297.261 Base-Backbone interact. energy: -0.445 local terms energy: -297.462310 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -64.446 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -87.760 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: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1356.231385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.231385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.435488 (E_RNA) where: Base-Base interactions energy: -955.654 where: short stacking energy: -382.010 Base-Backbone interact. energy: -2.385 local terms energy: -399.396592 where: bonds (distance) C4'-P energy: -77.749 bonds (distance) P-C4' energy: -74.577 flat angles C4'-P-C4' energy: -83.081 flat angles P-C4'-P energy: -52.591 tors. eta vs tors. theta energy: -111.399 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: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1304.774780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.774780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.649055 (E_RNA) where: Base-Base interactions energy: -900.823 where: short stacking energy: -368.304 Base-Backbone interact. energy: -1.381 local terms energy: -404.444660 where: bonds (distance) C4'-P energy: -77.461 bonds (distance) P-C4' energy: -75.707 flat angles C4'-P-C4' energy: -79.327 flat angles P-C4'-P energy: -55.931 tors. eta vs tors. theta energy: -116.018 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: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1250.532901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.532901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.464095 (E_RNA) where: Base-Base interactions energy: -872.331 where: short stacking energy: -371.380 Base-Backbone interact. energy: 0.109 local terms energy: -379.242294 where: bonds (distance) C4'-P energy: -74.318 bonds (distance) P-C4' energy: -68.422 flat angles C4'-P-C4' energy: -74.815 flat angles P-C4'-P energy: -54.894 tors. eta vs tors. theta energy: -106.793 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1261.255249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.255249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.617776 (E_RNA) where: Base-Base interactions energy: -894.165 where: short stacking energy: -379.725 Base-Backbone interact. energy: -1.090 local terms energy: -366.362291 where: bonds (distance) C4'-P energy: -62.649 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -80.227 flat angles P-C4'-P energy: -48.138 tors. eta vs tors. theta energy: -111.558 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: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1172.306416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.306416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.610285 (E_RNA) where: Base-Base interactions energy: -830.470 where: short stacking energy: -342.221 Base-Backbone interact. energy: -1.939 local terms energy: -341.201538 where: bonds (distance) C4'-P energy: -57.508 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -72.483 flat angles P-C4'-P energy: -52.038 tors. eta vs tors. theta energy: -100.183 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: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1159.428023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.428023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.534517 (E_RNA) where: Base-Base interactions energy: -793.722 where: short stacking energy: -355.144 Base-Backbone interact. energy: 0.656 local terms energy: -367.468397 where: bonds (distance) C4'-P energy: -58.171 bonds (distance) P-C4' energy: -65.247 flat angles C4'-P-C4' energy: -78.274 flat angles P-C4'-P energy: -55.079 tors. eta vs tors. theta energy: -110.697 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1072.043153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.043153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.803240 (E_RNA) where: Base-Base interactions energy: -736.889 where: short stacking energy: -316.248 Base-Backbone interact. energy: 0.353 local terms energy: -337.267236 where: bonds (distance) C4'-P energy: -60.187 bonds (distance) P-C4' energy: -65.786 flat angles C4'-P-C4' energy: -68.277 flat angles P-C4'-P energy: -52.104 tors. eta vs tors. theta energy: -90.913 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: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1014.555765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.555765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.117668 (E_RNA) where: Base-Base interactions energy: -703.588 where: short stacking energy: -285.089 Base-Backbone interact. energy: -1.839 local terms energy: -310.691586 where: bonds (distance) C4'-P energy: -61.708 bonds (distance) P-C4' energy: -56.013 flat angles C4'-P-C4' energy: -67.789 flat angles P-C4'-P energy: -42.072 tors. eta vs tors. theta energy: -83.110 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: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -992.107082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.107082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.608613 (E_RNA) where: Base-Base interactions energy: -700.830 where: short stacking energy: -300.341 Base-Backbone interact. energy: -1.511 local terms energy: -292.268097 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -72.135 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -88.406 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: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -934.877069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.877069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.647605 (E_RNA) where: Base-Base interactions energy: -652.578 where: short stacking energy: -274.822 Base-Backbone interact. energy: -1.064 local terms energy: -283.005460 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -76.956 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: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1348.052222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.052222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.007800 (E_RNA) where: Base-Base interactions energy: -963.772 where: short stacking energy: -374.446 Base-Backbone interact. energy: -1.092 local terms energy: -384.143351 where: bonds (distance) C4'-P energy: -73.845 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -79.464 flat angles P-C4'-P energy: -58.691 tors. eta vs tors. theta energy: -115.326 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1275.073872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.073872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.749160 (E_RNA) where: Base-Base interactions energy: -900.543 where: short stacking energy: -395.873 Base-Backbone interact. energy: -0.272 local terms energy: -374.934773 where: bonds (distance) C4'-P energy: -57.702 bonds (distance) P-C4' energy: -74.289 flat angles C4'-P-C4' energy: -76.379 flat angles P-C4'-P energy: -45.863 tors. eta vs tors. theta energy: -120.703 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1291.337805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.337805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.050383 (E_RNA) where: Base-Base interactions energy: -903.075 where: short stacking energy: -366.669 Base-Backbone interact. energy: -0.054 local terms energy: -388.921382 where: bonds (distance) C4'-P energy: -63.356 bonds (distance) P-C4' energy: -76.478 flat angles C4'-P-C4' energy: -81.404 flat angles P-C4'-P energy: -49.776 tors. eta vs tors. theta energy: -117.907 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1243.562620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.562620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.158256 (E_RNA) where: Base-Base interactions energy: -879.594 where: short stacking energy: -370.180 Base-Backbone interact. energy: 1.432 local terms energy: -365.996309 where: bonds (distance) C4'-P energy: -57.306 bonds (distance) P-C4' energy: -63.104 flat angles C4'-P-C4' energy: -85.527 flat angles P-C4'-P energy: -48.002 tors. eta vs tors. theta energy: -112.056 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1169.237703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.237703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.888755 (E_RNA) where: Base-Base interactions energy: -828.469 where: short stacking energy: -351.607 Base-Backbone interact. energy: -0.721 local terms energy: -340.698557 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -60.877 flat angles C4'-P-C4' energy: -65.240 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -110.390 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1150.948691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.948691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.615471 (E_RNA) where: Base-Base interactions energy: -798.081 where: short stacking energy: -341.880 Base-Backbone interact. energy: 0.766 local terms energy: -354.300359 where: bonds (distance) C4'-P energy: -73.639 bonds (distance) P-C4' energy: -56.934 flat angles C4'-P-C4' energy: -77.578 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -101.059 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1084.848682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.848682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.440894 (E_RNA) where: Base-Base interactions energy: -755.413 where: short stacking energy: -309.117 Base-Backbone interact. energy: 0.098 local terms energy: -330.125766 where: bonds (distance) C4'-P energy: -58.100 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -79.098 flat angles P-C4'-P energy: -42.994 tors. eta vs tors. theta energy: -97.880 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: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -990.453807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.453807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.575099 (E_RNA) where: Base-Base interactions energy: -689.287 where: short stacking energy: -279.824 Base-Backbone interact. energy: -0.706 local terms energy: -301.582399 where: bonds (distance) C4'-P energy: -58.816 bonds (distance) P-C4' energy: -62.690 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -72.377 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -975.763722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.763722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.203326 (E_RNA) where: Base-Base interactions energy: -662.858 where: short stacking energy: -278.502 Base-Backbone interact. energy: -1.171 local terms energy: -313.173775 where: bonds (distance) C4'-P energy: -63.711 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -66.786 flat angles P-C4'-P energy: -45.964 tors. eta vs tors. theta energy: -85.757 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: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -962.578479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.578479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.109763 (E_RNA) where: Base-Base interactions energy: -672.348 where: short stacking energy: -278.105 Base-Backbone interact. energy: 0.641 local terms energy: -293.402739 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -46.135 tors. eta vs tors. theta energy: -74.307 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: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1340.151026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.151026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.098273 (E_RNA) where: Base-Base interactions energy: -943.436 where: short stacking energy: -383.643 Base-Backbone interact. energy: 0.154 local terms energy: -397.815912 where: bonds (distance) C4'-P energy: -72.840 bonds (distance) P-C4' energy: -76.944 flat angles C4'-P-C4' energy: -75.825 flat angles P-C4'-P energy: -61.846 tors. eta vs tors. theta energy: -110.360 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1289.632890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.632890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.126102 (E_RNA) where: Base-Base interactions energy: -912.289 where: short stacking energy: -377.082 Base-Backbone interact. energy: -0.948 local terms energy: -376.888802 where: bonds (distance) C4'-P energy: -64.638 bonds (distance) P-C4' energy: -59.289 flat angles C4'-P-C4' energy: -82.826 flat angles P-C4'-P energy: -54.204 tors. eta vs tors. theta energy: -115.932 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: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1314.637889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.637889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.235392 (E_RNA) where: Base-Base interactions energy: -919.781 where: short stacking energy: -362.651 Base-Backbone interact. energy: 0.454 local terms energy: -395.908635 where: bonds (distance) C4'-P energy: -70.636 bonds (distance) P-C4' energy: -70.304 flat angles C4'-P-C4' energy: -81.733 flat angles P-C4'-P energy: -56.841 tors. eta vs tors. theta energy: -116.396 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1246.471945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.471945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.323119 (E_RNA) where: Base-Base interactions energy: -880.382 where: short stacking energy: -371.375 Base-Backbone interact. energy: 1.370 local terms energy: -368.311255 where: bonds (distance) C4'-P energy: -60.555 bonds (distance) P-C4' energy: -66.545 flat angles C4'-P-C4' energy: -69.814 flat angles P-C4'-P energy: -57.345 tors. eta vs tors. theta energy: -114.052 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: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1172.365981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.365981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.203313 (E_RNA) where: Base-Base interactions energy: -819.271 where: short stacking energy: -359.577 Base-Backbone interact. energy: 1.255 local terms energy: -355.187654 where: bonds (distance) C4'-P energy: -56.806 bonds (distance) P-C4' energy: -55.586 flat angles C4'-P-C4' energy: -72.866 flat angles P-C4'-P energy: -59.345 tors. eta vs tors. theta energy: -110.585 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1118.895236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.895236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.599638 (E_RNA) where: Base-Base interactions energy: -774.099 where: short stacking energy: -333.669 Base-Backbone interact. energy: -1.926 local terms energy: -344.574436 where: bonds (distance) C4'-P energy: -60.768 bonds (distance) P-C4' energy: -60.298 flat angles C4'-P-C4' energy: -68.619 flat angles P-C4'-P energy: -56.971 tors. eta vs tors. theta energy: -97.919 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: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1036.165415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.165415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.160134 (E_RNA) where: Base-Base interactions energy: -724.606 where: short stacking energy: -295.692 Base-Backbone interact. energy: -1.781 local terms energy: -310.773117 where: bonds (distance) C4'-P energy: -55.839 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -65.311 flat angles P-C4'-P energy: -53.049 tors. eta vs tors. theta energy: -78.473 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: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1004.889913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.889913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.989696 (E_RNA) where: Base-Base interactions energy: -716.806 where: short stacking energy: -293.039 Base-Backbone interact. energy: -2.052 local terms energy: -288.131710 where: bonds (distance) C4'-P energy: -53.782 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -70.161 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -78.442 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: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -959.670831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.670831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.031949 (E_RNA) where: Base-Base interactions energy: -676.992 where: short stacking energy: -265.991 Base-Backbone interact. energy: -0.514 local terms energy: -282.525417 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -57.759 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -80.592 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -957.443698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.443698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.341355 (E_RNA) where: Base-Base interactions energy: -656.484 where: short stacking energy: -288.427 Base-Backbone interact. energy: -0.698 local terms energy: -301.159345 where: bonds (distance) C4'-P energy: -60.750 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -74.115 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -85.647 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: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1341.515354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.515354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.007594 (E_RNA) where: Base-Base interactions energy: -939.965 where: short stacking energy: -383.263 Base-Backbone interact. energy: -2.843 local terms energy: -399.199162 where: bonds (distance) C4'-P energy: -61.171 bonds (distance) P-C4' energy: -81.310 flat angles C4'-P-C4' energy: -84.480 flat angles P-C4'-P energy: -56.509 tors. eta vs tors. theta energy: -115.729 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1324.791444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.791444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.287515 (E_RNA) where: Base-Base interactions energy: -916.360 where: short stacking energy: -370.461 Base-Backbone interact. energy: -1.215 local terms energy: -408.711625 where: bonds (distance) C4'-P energy: -71.873 bonds (distance) P-C4' energy: -75.084 flat angles C4'-P-C4' energy: -86.969 flat angles P-C4'-P energy: -57.740 tors. eta vs tors. theta energy: -117.044 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1255.778531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.778531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.008376 (E_RNA) where: Base-Base interactions energy: -891.534 where: short stacking energy: -368.191 Base-Backbone interact. energy: -1.233 local terms energy: -364.241070 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -67.624 flat angles C4'-P-C4' energy: -72.601 flat angles P-C4'-P energy: -54.017 tors. eta vs tors. theta energy: -108.623 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1239.024947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.024947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.163875 (E_RNA) where: Base-Base interactions energy: -870.669 where: short stacking energy: -358.566 Base-Backbone interact. energy: -1.128 local terms energy: -367.366963 where: bonds (distance) C4'-P energy: -58.646 bonds (distance) P-C4' energy: -77.176 flat angles C4'-P-C4' energy: -71.913 flat angles P-C4'-P energy: -50.339 tors. eta vs tors. theta energy: -109.293 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1173.287532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.287532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.774312 (E_RNA) where: Base-Base interactions energy: -803.567 where: short stacking energy: -356.498 Base-Backbone interact. energy: -0.817 local terms energy: -370.391023 where: bonds (distance) C4'-P energy: -65.189 bonds (distance) P-C4' energy: -71.280 flat angles C4'-P-C4' energy: -72.760 flat angles P-C4'-P energy: -50.614 tors. eta vs tors. theta energy: -110.548 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: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1116.996069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.996069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.955374 (E_RNA) where: Base-Base interactions energy: -769.453 where: short stacking energy: -333.581 Base-Backbone interact. energy: -0.873 local terms energy: -349.629717 where: bonds (distance) C4'-P energy: -62.777 bonds (distance) P-C4' energy: -63.023 flat angles C4'-P-C4' energy: -79.297 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -98.647 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1092.042953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.042953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.166630 (E_RNA) where: Base-Base interactions energy: -781.179 where: short stacking energy: -321.625 Base-Backbone interact. energy: -1.471 local terms energy: -311.516334 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -75.561 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -95.565 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1000.887709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.887709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.482487 (E_RNA) where: Base-Base interactions energy: -700.114 where: short stacking energy: -285.208 Base-Backbone interact. energy: -1.763 local terms energy: -300.605954 where: bonds (distance) C4'-P energy: -65.601 bonds (distance) P-C4' energy: -63.148 flat angles C4'-P-C4' energy: -64.463 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -65.455 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -958.841552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.841552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.043111 (E_RNA) where: Base-Base interactions energy: -655.799 where: short stacking energy: -267.104 Base-Backbone interact. energy: -1.168 local terms energy: -303.075720 where: bonds (distance) C4'-P energy: -58.216 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -70.413 flat angles P-C4'-P energy: -50.063 tors. eta vs tors. theta energy: -71.248 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -972.752003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.752003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.991532 (E_RNA) where: Base-Base interactions energy: -670.072 where: short stacking energy: -294.196 Base-Backbone interact. energy: -0.613 local terms energy: -303.306375 where: bonds (distance) C4'-P energy: -64.381 bonds (distance) P-C4' energy: -62.920 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -85.817 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: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1339.371962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.371962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.852127 (E_RNA) where: Base-Base interactions energy: -948.647 where: short stacking energy: -393.565 Base-Backbone interact. energy: -3.187 local terms energy: -388.018196 where: bonds (distance) C4'-P energy: -61.361 bonds (distance) P-C4' energy: -62.024 flat angles C4'-P-C4' energy: -86.535 flat angles P-C4'-P energy: -60.086 tors. eta vs tors. theta energy: -118.011 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1311.617218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.617218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.125965 (E_RNA) where: Base-Base interactions energy: -931.975 where: short stacking energy: -372.377 Base-Backbone interact. energy: -2.181 local terms energy: -378.970409 where: bonds (distance) C4'-P energy: -59.432 bonds (distance) P-C4' energy: -72.312 flat angles C4'-P-C4' energy: -82.600 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -118.671 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: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1273.524297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.524297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.733456 (E_RNA) where: Base-Base interactions energy: -889.399 where: short stacking energy: -377.002 Base-Backbone interact. energy: 2.219 local terms energy: -388.553561 where: bonds (distance) C4'-P energy: -66.837 bonds (distance) P-C4' energy: -75.161 flat angles C4'-P-C4' energy: -81.618 flat angles P-C4'-P energy: -52.476 tors. eta vs tors. theta energy: -112.461 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: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1276.999614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.999614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.643741 (E_RNA) where: Base-Base interactions energy: -897.915 where: short stacking energy: -383.707 Base-Backbone interact. energy: -0.742 local terms energy: -378.987454 where: bonds (distance) C4'-P energy: -57.796 bonds (distance) P-C4' energy: -68.656 flat angles C4'-P-C4' energy: -78.999 flat angles P-C4'-P energy: -52.258 tors. eta vs tors. theta energy: -121.279 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1165.735146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.735146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.151592 (E_RNA) where: Base-Base interactions energy: -806.432 where: short stacking energy: -343.401 Base-Backbone interact. energy: 0.628 local terms energy: -361.348261 where: bonds (distance) C4'-P energy: -63.965 bonds (distance) P-C4' energy: -63.786 flat angles C4'-P-C4' energy: -74.437 flat angles P-C4'-P energy: -55.121 tors. eta vs tors. theta energy: -104.038 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: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1100.699674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.699674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.055812 (E_RNA) where: Base-Base interactions energy: -771.042 where: short stacking energy: -316.472 Base-Backbone interact. energy: -0.890 local terms energy: -331.123888 where: bonds (distance) C4'-P energy: -68.621 bonds (distance) P-C4' energy: -70.387 flat angles C4'-P-C4' energy: -63.712 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -87.551 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1097.655095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.655095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.907289 (E_RNA) where: Base-Base interactions energy: -776.859 where: short stacking energy: -323.329 Base-Backbone interact. energy: -0.454 local terms energy: -323.594049 where: bonds (distance) C4'-P energy: -67.215 bonds (distance) P-C4' energy: -58.301 flat angles C4'-P-C4' energy: -61.630 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -96.423 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: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1003.303195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.303195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.470280 (E_RNA) where: Base-Base interactions energy: -702.448 where: short stacking energy: -291.529 Base-Backbone interact. energy: 0.302 local terms energy: -302.324314 where: bonds (distance) C4'-P energy: -58.383 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -69.092 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -81.678 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -993.804593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.804593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.674625 (E_RNA) where: Base-Base interactions energy: -696.325 where: short stacking energy: -289.861 Base-Backbone interact. energy: -0.585 local terms energy: -297.764630 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -70.131 flat angles P-C4'-P energy: -49.991 tors. eta vs tors. theta energy: -71.342 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: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -935.237487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.237487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.953725 (E_RNA) where: Base-Base interactions energy: -653.695 where: short stacking energy: -276.052 Base-Backbone interact. energy: 2.710 local terms energy: -285.968492 where: bonds (distance) C4'-P energy: -63.907 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -60.957 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -75.810 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1333.973964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.973964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.097416 (E_RNA) where: Base-Base interactions energy: -936.627 where: short stacking energy: -397.349 Base-Backbone interact. energy: -2.790 local terms energy: -395.680668 where: bonds (distance) C4'-P energy: -70.689 bonds (distance) P-C4' energy: -75.261 flat angles C4'-P-C4' energy: -86.722 flat angles P-C4'-P energy: -48.873 tors. eta vs tors. theta energy: -114.136 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: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1316.428603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.428603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.971293 (E_RNA) where: Base-Base interactions energy: -918.079 where: short stacking energy: -377.740 Base-Backbone interact. energy: -1.212 local terms energy: -397.679540 where: bonds (distance) C4'-P energy: -69.624 bonds (distance) P-C4' energy: -70.964 flat angles C4'-P-C4' energy: -84.264 flat angles P-C4'-P energy: -53.484 tors. eta vs tors. theta energy: -119.344 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1265.565244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.565244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.107862 (E_RNA) where: Base-Base interactions energy: -881.559 where: short stacking energy: -381.936 Base-Backbone interact. energy: -1.663 local terms energy: -383.885537 where: bonds (distance) C4'-P energy: -61.970 bonds (distance) P-C4' energy: -69.181 flat angles C4'-P-C4' energy: -80.576 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -123.791 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1264.410227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.410227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.108320 (E_RNA) where: Base-Base interactions energy: -900.702 where: short stacking energy: -382.082 Base-Backbone interact. energy: -1.402 local terms energy: -363.004455 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -61.955 flat angles C4'-P-C4' energy: -67.681 flat angles P-C4'-P energy: -54.607 tors. eta vs tors. theta energy: -122.173 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1197.015990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.015990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.911952 (E_RNA) where: Base-Base interactions energy: -840.396 where: short stacking energy: -349.690 Base-Backbone interact. energy: 0.466 local terms energy: -357.982025 where: bonds (distance) C4'-P energy: -60.097 bonds (distance) P-C4' energy: -69.908 flat angles C4'-P-C4' energy: -71.415 flat angles P-C4'-P energy: -51.014 tors. eta vs tors. theta energy: -105.548 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: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1085.916374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.916374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.347407 (E_RNA) where: Base-Base interactions energy: -751.831 where: short stacking energy: -330.711 Base-Backbone interact. energy: -1.130 local terms energy: -335.386001 where: bonds (distance) C4'-P energy: -65.622 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -69.208 flat angles P-C4'-P energy: -57.886 tors. eta vs tors. theta energy: -96.531 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1075.729062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.729062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.087507 (E_RNA) where: Base-Base interactions energy: -758.647 where: short stacking energy: -326.172 Base-Backbone interact. energy: -1.584 local terms energy: -316.856772 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -62.440 flat angles P-C4'-P energy: -50.055 tors. eta vs tors. theta energy: -99.566 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -998.002247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.002247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.596830 (E_RNA) where: Base-Base interactions energy: -698.965 where: short stacking energy: -299.204 Base-Backbone interact. energy: -1.873 local terms energy: -298.758201 where: bonds (distance) C4'-P energy: -55.862 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -67.935 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -76.438 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -989.987459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.987459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.485253 (E_RNA) where: Base-Base interactions energy: -678.918 where: short stacking energy: -280.578 Base-Backbone interact. energy: -1.490 local terms energy: -311.076937 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -67.582 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -77.690 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -993.875758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.875758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.896681 (E_RNA) where: Base-Base interactions energy: -690.508 where: short stacking energy: -295.948 Base-Backbone interact. energy: 0.538 local terms energy: -305.926560 where: bonds (distance) C4'-P energy: -65.457 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -74.444 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -86.535 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: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1343.767741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.767741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.774694 (E_RNA) where: Base-Base interactions energy: -938.104 where: short stacking energy: -384.713 Base-Backbone interact. energy: -2.081 local terms energy: -404.589636 where: bonds (distance) C4'-P energy: -74.652 bonds (distance) P-C4' energy: -65.803 flat angles C4'-P-C4' energy: -85.718 flat angles P-C4'-P energy: -56.051 tors. eta vs tors. theta energy: -122.366 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: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1302.536942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.536942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.210764 (E_RNA) where: Base-Base interactions energy: -911.012 where: short stacking energy: -378.303 Base-Backbone interact. energy: -0.051 local terms energy: -392.147103 where: bonds (distance) C4'-P energy: -65.588 bonds (distance) P-C4' energy: -68.369 flat angles C4'-P-C4' energy: -84.867 flat angles P-C4'-P energy: -56.917 tors. eta vs tors. theta energy: -116.405 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1283.777927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.777927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.676037 (E_RNA) where: Base-Base interactions energy: -889.779 where: short stacking energy: -359.020 Base-Backbone interact. energy: -0.653 local terms energy: -394.243902 where: bonds (distance) C4'-P energy: -75.089 bonds (distance) P-C4' energy: -72.785 flat angles C4'-P-C4' energy: -81.682 flat angles P-C4'-P energy: -50.161 tors. eta vs tors. theta energy: -114.526 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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1210.371348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.371348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.269007 (E_RNA) where: Base-Base interactions energy: -838.707 where: short stacking energy: -354.907 Base-Backbone interact. energy: 1.850 local terms energy: -375.411742 where: bonds (distance) C4'-P energy: -62.497 bonds (distance) P-C4' energy: -75.225 flat angles C4'-P-C4' energy: -71.027 flat angles P-C4'-P energy: -50.145 tors. eta vs tors. theta energy: -116.519 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1188.252091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.252091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.104368 (E_RNA) where: Base-Base interactions energy: -818.097 where: short stacking energy: -357.462 Base-Backbone interact. energy: 0.626 local terms energy: -371.632893 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -80.266 flat angles C4'-P-C4' energy: -75.643 flat angles P-C4'-P energy: -52.570 tors. eta vs tors. theta energy: -106.517 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: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1090.538208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.538208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.530191 (E_RNA) where: Base-Base interactions energy: -742.286 where: short stacking energy: -336.110 Base-Backbone interact. energy: -1.214 local terms energy: -348.030095 where: bonds (distance) C4'-P energy: -62.899 bonds (distance) P-C4' energy: -60.271 flat angles C4'-P-C4' energy: -77.067 flat angles P-C4'-P energy: -50.358 tors. eta vs tors. theta energy: -97.435 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: 240 Temperature: 1.200000 Total energy: -1109.779792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.779792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.234304 (E_RNA) where: Base-Base interactions energy: -767.180 where: short stacking energy: -325.601 Base-Backbone interact. energy: -0.428 local terms energy: -343.626244 where: bonds (distance) C4'-P energy: -66.804 bonds (distance) P-C4' energy: -73.228 flat angles C4'-P-C4' energy: -71.517 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -104.723 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1073.277798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.277798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.177824 (E_RNA) where: Base-Base interactions energy: -736.454 where: short stacking energy: -307.575 Base-Backbone interact. energy: 1.733 local terms energy: -339.456554 where: bonds (distance) C4'-P energy: -68.662 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -78.124 flat angles P-C4'-P energy: -50.989 tors. eta vs tors. theta energy: -92.964 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -997.238333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.238333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.162409 (E_RNA) where: Base-Base interactions energy: -696.939 where: short stacking energy: -286.305 Base-Backbone interact. energy: -1.064 local terms energy: -300.159728 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -61.396 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -80.743 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: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -921.025282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.025282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.239417 (E_RNA) where: Base-Base interactions energy: -633.224 where: short stacking energy: -248.730 Base-Backbone interact. energy: -0.849 local terms energy: -291.166999 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -72.610 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -70.338 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1327.258530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.258530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.194933 (E_RNA) where: Base-Base interactions energy: -921.672 where: short stacking energy: -391.917 Base-Backbone interact. energy: -1.797 local terms energy: -404.726183 where: bonds (distance) C4'-P energy: -73.758 bonds (distance) P-C4' energy: -72.498 flat angles C4'-P-C4' energy: -86.760 flat angles P-C4'-P energy: -55.723 tors. eta vs tors. theta energy: -115.987 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: 241 Temperature: 0.950000 Total energy: -1309.064737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.064737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.630230 (E_RNA) where: Base-Base interactions energy: -919.322 where: short stacking energy: -376.770 Base-Backbone interact. energy: -0.985 local terms energy: -389.323115 where: bonds (distance) C4'-P energy: -64.440 bonds (distance) P-C4' energy: -67.891 flat angles C4'-P-C4' energy: -86.294 flat angles P-C4'-P energy: -56.435 tors. eta vs tors. theta energy: -114.263 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1271.413639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.413639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.624710 (E_RNA) where: Base-Base interactions energy: -898.563 where: short stacking energy: -361.641 Base-Backbone interact. energy: -1.129 local terms energy: -371.932154 where: bonds (distance) C4'-P energy: -66.903 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -82.667 flat angles P-C4'-P energy: -51.521 tors. eta vs tors. theta energy: -108.331 Dist. restrs. and SS energy: 0.211 (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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1166.613282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.613282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.641630 (E_RNA) where: Base-Base interactions energy: -806.753 where: short stacking energy: -354.596 Base-Backbone interact. energy: -2.352 local terms energy: -358.537164 where: bonds (distance) C4'-P energy: -64.952 bonds (distance) P-C4' energy: -69.114 flat angles C4'-P-C4' energy: -78.199 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -102.856 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: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1212.905299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.905299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.455773 (E_RNA) where: Base-Base interactions energy: -857.111 where: short stacking energy: -368.902 Base-Backbone interact. energy: -0.355 local terms energy: -355.989863 where: bonds (distance) C4'-P energy: -63.852 bonds (distance) P-C4' energy: -62.339 flat angles C4'-P-C4' energy: -74.741 flat angles P-C4'-P energy: -50.232 tors. eta vs tors. theta energy: -104.826 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1105.408933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.408933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.289719 (E_RNA) where: Base-Base interactions energy: -773.976 where: short stacking energy: -330.599 Base-Backbone interact. energy: -0.132 local terms energy: -332.181947 where: bonds (distance) C4'-P energy: -56.032 bonds (distance) P-C4' energy: -57.119 flat angles C4'-P-C4' energy: -70.289 flat angles P-C4'-P energy: -54.280 tors. eta vs tors. theta energy: -94.461 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: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1078.549612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.549612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.650595 (E_RNA) where: Base-Base interactions energy: -729.647 where: short stacking energy: -298.963 Base-Backbone interact. energy: -0.521 local terms energy: -350.482602 where: bonds (distance) C4'-P energy: -63.991 bonds (distance) P-C4' energy: -63.484 flat angles C4'-P-C4' energy: -80.661 flat angles P-C4'-P energy: -47.987 tors. eta vs tors. theta energy: -94.361 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: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1009.164360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.164360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.544758 (E_RNA) where: Base-Base interactions energy: -709.736 where: short stacking energy: -287.898 Base-Backbone interact. energy: -0.333 local terms energy: -300.475739 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -68.586 flat angles P-C4'-P energy: -49.671 tors. eta vs tors. theta energy: -80.167 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: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -977.168454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.168454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.308924 (E_RNA) where: Base-Base interactions energy: -681.483 where: short stacking energy: -292.672 Base-Backbone interact. energy: 6.705 local terms energy: -303.530453 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -58.108 flat angles C4'-P-C4' energy: -73.259 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -83.844 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: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -930.767896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.767896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.904058 (E_RNA) where: Base-Base interactions energy: -644.953 where: short stacking energy: -254.089 Base-Backbone interact. energy: -1.102 local terms energy: -287.849616 where: bonds (distance) C4'-P energy: -53.786 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -64.103 flat angles P-C4'-P energy: -47.731 tors. eta vs tors. theta energy: -69.238 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1339.223736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.223736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.032124 (E_RNA) where: Base-Base interactions energy: -928.256 where: short stacking energy: -388.146 Base-Backbone interact. energy: -1.493 local terms energy: -410.282992 where: bonds (distance) C4'-P energy: -71.401 bonds (distance) P-C4' energy: -74.410 flat angles C4'-P-C4' energy: -86.168 flat angles P-C4'-P energy: -64.747 tors. eta vs tors. theta energy: -113.557 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1316.979171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.979171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.272337 (E_RNA) where: Base-Base interactions energy: -919.007 where: short stacking energy: -388.503 Base-Backbone interact. energy: -1.320 local terms energy: -396.944893 where: bonds (distance) C4'-P energy: -69.698 bonds (distance) P-C4' energy: -72.465 flat angles C4'-P-C4' energy: -84.150 flat angles P-C4'-P energy: -57.941 tors. eta vs tors. theta energy: -112.691 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1300.603284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.603284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.556826 (E_RNA) where: Base-Base interactions energy: -910.353 where: short stacking energy: -378.247 Base-Backbone interact. energy: -1.944 local terms energy: -389.259967 where: bonds (distance) C4'-P energy: -72.193 bonds (distance) P-C4' energy: -67.831 flat angles C4'-P-C4' energy: -79.425 flat angles P-C4'-P energy: -56.104 tors. eta vs tors. theta energy: -113.706 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1201.696641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.696641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.635323 (E_RNA) where: Base-Base interactions energy: -855.486 where: short stacking energy: -354.779 Base-Backbone interact. energy: 0.561 local terms energy: -347.710035 where: bonds (distance) C4'-P energy: -61.874 bonds (distance) P-C4' energy: -61.541 flat angles C4'-P-C4' energy: -72.461 flat angles P-C4'-P energy: -49.874 tors. eta vs tors. theta energy: -101.960 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: 242 Temperature: 1.100000 Total energy: -1189.751242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.751242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.566629 (E_RNA) where: Base-Base interactions energy: -835.754 where: short stacking energy: -354.036 Base-Backbone interact. energy: -0.745 local terms energy: -354.067868 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -66.865 flat angles C4'-P-C4' energy: -75.245 flat angles P-C4'-P energy: -56.535 tors. eta vs tors. theta energy: -109.345 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1065.499371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.499371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.989440 (E_RNA) where: Base-Base interactions energy: -732.835 where: short stacking energy: -308.816 Base-Backbone interact. energy: -1.946 local terms energy: -332.208444 where: bonds (distance) C4'-P energy: -69.033 bonds (distance) P-C4' energy: -59.834 flat angles C4'-P-C4' energy: -68.743 flat angles P-C4'-P energy: -46.451 tors. eta vs tors. theta energy: -88.147 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1093.379660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.379660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.493104 (E_RNA) where: Base-Base interactions energy: -755.495 where: short stacking energy: -304.517 Base-Backbone interact. energy: -0.542 local terms energy: -339.456094 where: bonds (distance) C4'-P energy: -66.310 bonds (distance) P-C4' energy: -72.447 flat angles C4'-P-C4' energy: -70.347 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -95.687 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: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1026.558499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.558499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.406940 (E_RNA) where: Base-Base interactions energy: -717.354 where: short stacking energy: -293.079 Base-Backbone interact. energy: -0.321 local terms energy: -309.731792 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -66.320 flat angles P-C4'-P energy: -48.452 tors. eta vs tors. theta energy: -91.807 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: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -954.976504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.976504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.725644 (E_RNA) where: Base-Base interactions energy: -654.717 where: short stacking energy: -273.986 Base-Backbone interact. energy: 1.416 local terms energy: -303.424995 where: bonds (distance) C4'-P energy: -65.341 bonds (distance) P-C4' energy: -57.725 flat angles C4'-P-C4' energy: -64.588 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -79.412 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: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -950.901120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.901120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.835865 (E_RNA) where: Base-Base interactions energy: -674.589 where: short stacking energy: -280.715 Base-Backbone interact. energy: 0.981 local terms energy: -278.227967 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -65.591 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -64.490 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: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1354.866088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.866088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.510741 (E_RNA) where: Base-Base interactions energy: -958.122 where: short stacking energy: -398.114 Base-Backbone interact. energy: -2.891 local terms energy: -394.497850 where: bonds (distance) C4'-P energy: -66.032 bonds (distance) P-C4' energy: -65.912 flat angles C4'-P-C4' energy: -91.816 flat angles P-C4'-P energy: -56.529 tors. eta vs tors. theta energy: -114.210 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1298.166119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.166119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.617397 (E_RNA) where: Base-Base interactions energy: -921.569 where: short stacking energy: -365.741 Base-Backbone interact. energy: -2.212 local terms energy: -374.837190 where: bonds (distance) C4'-P energy: -66.492 bonds (distance) P-C4' energy: -74.835 flat angles C4'-P-C4' energy: -77.225 flat angles P-C4'-P energy: -46.894 tors. eta vs tors. theta energy: -109.392 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1256.551133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.551133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.517411 (E_RNA) where: Base-Base interactions energy: -880.913 where: short stacking energy: -369.446 Base-Backbone interact. energy: -1.576 local terms energy: -375.028730 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -66.682 flat angles C4'-P-C4' energy: -81.351 flat angles P-C4'-P energy: -60.685 tors. eta vs tors. theta energy: -109.331 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1232.235388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.235388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.358744 (E_RNA) where: Base-Base interactions energy: -870.779 where: short stacking energy: -375.784 Base-Backbone interact. energy: -0.518 local terms energy: -362.061885 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -79.197 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -54.790 tors. eta vs tors. theta energy: -108.963 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: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1186.696333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.696333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.915650 (E_RNA) where: Base-Base interactions energy: -831.383 where: short stacking energy: -361.904 Base-Backbone interact. energy: -0.618 local terms energy: -356.915336 where: bonds (distance) C4'-P energy: -59.955 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -71.509 flat angles P-C4'-P energy: -55.177 tors. eta vs tors. theta energy: -117.257 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: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1148.976499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.976499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.353357 (E_RNA) where: Base-Base interactions energy: -806.169 where: short stacking energy: -336.174 Base-Backbone interact. energy: -1.015 local terms energy: -344.168895 where: bonds (distance) C4'-P energy: -70.974 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -71.418 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -104.352 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1083.842372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.842372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.470654 (E_RNA) where: Base-Base interactions energy: -739.887 where: short stacking energy: -312.846 Base-Backbone interact. energy: -0.677 local terms energy: -343.907000 where: bonds (distance) C4'-P energy: -68.445 bonds (distance) P-C4' energy: -57.636 flat angles C4'-P-C4' energy: -78.289 flat angles P-C4'-P energy: -44.912 tors. eta vs tors. theta energy: -94.625 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: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1027.457663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.457663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.630054 (E_RNA) where: Base-Base interactions energy: -703.014 where: short stacking energy: -290.157 Base-Backbone interact. energy: -1.595 local terms energy: -324.021137 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -59.999 flat angles C4'-P-C4' energy: -72.629 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -90.910 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: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -997.690378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.690378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.145808 (E_RNA) where: Base-Base interactions energy: -688.640 where: short stacking energy: -281.462 Base-Backbone interact. energy: -0.397 local terms energy: -309.108586 where: bonds (distance) C4'-P energy: -59.743 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -66.860 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -92.413 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -955.882634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.882634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.148622 (E_RNA) where: Base-Base interactions energy: -670.028 where: short stacking energy: -259.038 Base-Backbone interact. energy: -1.289 local terms energy: -285.831726 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -67.652 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -72.331 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: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1337.497163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.497163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.645303 (E_RNA) where: Base-Base interactions energy: -955.617 where: short stacking energy: -391.891 Base-Backbone interact. energy: 0.086 local terms energy: -383.114360 where: bonds (distance) C4'-P energy: -66.914 bonds (distance) P-C4' energy: -66.184 flat angles C4'-P-C4' energy: -78.771 flat angles P-C4'-P energy: -58.335 tors. eta vs tors. theta energy: -112.911 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: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1276.434647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.434647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.125468 (E_RNA) where: Base-Base interactions energy: -910.767 where: short stacking energy: -367.586 Base-Backbone interact. energy: -1.558 local terms energy: -364.800763 where: bonds (distance) C4'-P energy: -64.902 bonds (distance) P-C4' energy: -62.821 flat angles C4'-P-C4' energy: -73.951 flat angles P-C4'-P energy: -57.211 tors. eta vs tors. theta energy: -105.917 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1245.819139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.819139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.316037 (E_RNA) where: Base-Base interactions energy: -862.126 where: short stacking energy: -358.502 Base-Backbone interact. energy: -0.915 local terms energy: -384.274614 where: bonds (distance) C4'-P energy: -67.828 bonds (distance) P-C4' energy: -69.295 flat angles C4'-P-C4' energy: -78.105 flat angles P-C4'-P energy: -53.213 tors. eta vs tors. theta energy: -115.833 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: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1211.890957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.890957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.693334 (E_RNA) where: Base-Base interactions energy: -825.102 where: short stacking energy: -345.596 Base-Backbone interact. energy: -0.982 local terms energy: -386.609960 where: bonds (distance) C4'-P energy: -73.443 bonds (distance) P-C4' energy: -75.567 flat angles C4'-P-C4' energy: -76.646 flat angles P-C4'-P energy: -48.940 tors. eta vs tors. theta energy: -112.014 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1190.086356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.086356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.677544 (E_RNA) where: Base-Base interactions energy: -841.103 where: short stacking energy: -342.234 Base-Backbone interact. energy: -0.321 local terms energy: -349.253909 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -61.689 flat angles C4'-P-C4' energy: -78.403 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -109.440 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: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1139.933011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.933011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.581010 (E_RNA) where: Base-Base interactions energy: -797.438 where: short stacking energy: -343.748 Base-Backbone interact. energy: -0.212 local terms energy: -342.931798 where: bonds (distance) C4'-P energy: -62.825 bonds (distance) P-C4' energy: -58.592 flat angles C4'-P-C4' energy: -72.519 flat angles P-C4'-P energy: -43.409 tors. eta vs tors. theta energy: -105.586 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: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1049.238526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.238526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.855165 (E_RNA) where: Base-Base interactions energy: -719.725 where: short stacking energy: -303.817 Base-Backbone interact. energy: -0.322 local terms energy: -330.808701 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -63.965 flat angles C4'-P-C4' energy: -75.393 flat angles P-C4'-P energy: -43.711 tors. eta vs tors. theta energy: -92.102 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1031.054998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.054998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.678982 (E_RNA) where: Base-Base interactions energy: -725.058 where: short stacking energy: -300.050 Base-Backbone interact. energy: -2.248 local terms energy: -304.372627 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -63.358 flat angles C4'-P-C4' energy: -71.544 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -83.706 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -953.515553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.515553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.772280 (E_RNA) where: Base-Base interactions energy: -663.842 where: short stacking energy: -278.995 Base-Backbone interact. energy: -1.685 local terms energy: -289.245058 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -70.892 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -76.843 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: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -952.335155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.335155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.589433 (E_RNA) where: Base-Base interactions energy: -660.509 where: short stacking energy: -268.713 Base-Backbone interact. energy: -0.720 local terms energy: -292.360443 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -69.027 flat angles C4'-P-C4' energy: -67.150 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -78.925 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: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1336.689859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.689859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.846098 (E_RNA) where: Base-Base interactions energy: -940.839 where: short stacking energy: -399.554 Base-Backbone interact. energy: -2.149 local terms energy: -394.858350 where: bonds (distance) C4'-P energy: -72.410 bonds (distance) P-C4' energy: -64.448 flat angles C4'-P-C4' energy: -87.349 flat angles P-C4'-P energy: -59.048 tors. eta vs tors. theta energy: -111.604 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1267.903058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.903058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.699354 (E_RNA) where: Base-Base interactions energy: -890.526 where: short stacking energy: -368.048 Base-Backbone interact. energy: -1.192 local terms energy: -376.981736 where: bonds (distance) C4'-P energy: -68.170 bonds (distance) P-C4' energy: -67.095 flat angles C4'-P-C4' energy: -72.804 flat angles P-C4'-P energy: -51.069 tors. eta vs tors. theta energy: -117.843 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: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1280.134478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.134478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.449379 (E_RNA) where: Base-Base interactions energy: -909.336 where: short stacking energy: -372.753 Base-Backbone interact. energy: -1.392 local terms energy: -370.720670 where: bonds (distance) C4'-P energy: -73.533 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -82.260 flat angles P-C4'-P energy: -54.457 tors. eta vs tors. theta energy: -110.158 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1225.372182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.372182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.256921 (E_RNA) where: Base-Base interactions energy: -842.732 where: short stacking energy: -376.472 Base-Backbone interact. energy: -0.726 local terms energy: -382.799074 where: bonds (distance) C4'-P energy: -71.510 bonds (distance) P-C4' energy: -64.716 flat angles C4'-P-C4' energy: -82.061 flat angles P-C4'-P energy: -54.744 tors. eta vs tors. theta energy: -109.769 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: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1185.524860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.524860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.115140 (E_RNA) where: Base-Base interactions energy: -818.562 where: short stacking energy: -366.252 Base-Backbone interact. energy: -1.057 local terms energy: -367.496850 where: bonds (distance) C4'-P energy: -63.888 bonds (distance) P-C4' energy: -63.976 flat angles C4'-P-C4' energy: -72.450 flat angles P-C4'-P energy: -55.934 tors. eta vs tors. theta energy: -111.248 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: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1122.971777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.971777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.818804 (E_RNA) where: Base-Base interactions energy: -802.741 where: short stacking energy: -328.933 Base-Backbone interact. energy: -0.363 local terms energy: -320.714245 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -72.401 flat angles P-C4'-P energy: -47.066 tors. eta vs tors. theta energy: -96.101 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1047.891518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.891518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.447104 (E_RNA) where: Base-Base interactions energy: -729.002 where: short stacking energy: -306.381 Base-Backbone interact. energy: -1.132 local terms energy: -318.312248 where: bonds (distance) C4'-P energy: -60.788 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -67.515 flat angles P-C4'-P energy: -48.621 tors. eta vs tors. theta energy: -84.764 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: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1069.497011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.497011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.001723 (E_RNA) where: Base-Base interactions energy: -747.206 where: short stacking energy: -324.687 Base-Backbone interact. energy: -0.148 local terms energy: -322.647307 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -52.566 flat angles C4'-P-C4' energy: -69.703 flat angles P-C4'-P energy: -50.417 tors. eta vs tors. theta energy: -95.231 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: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -974.630982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.630982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.987411 (E_RNA) where: Base-Base interactions energy: -673.166 where: short stacking energy: -284.404 Base-Backbone interact. energy: -1.740 local terms energy: -301.080742 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -74.411 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -80.323 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -979.692479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.692479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.975700 (E_RNA) where: Base-Base interactions energy: -683.438 where: short stacking energy: -292.822 Base-Backbone interact. energy: -0.543 local terms energy: -297.994979 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -85.036 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1327.996260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.996260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.446203 (E_RNA) where: Base-Base interactions energy: -937.358 where: short stacking energy: -373.945 Base-Backbone interact. energy: -1.221 local terms energy: -389.867209 where: bonds (distance) C4'-P energy: -64.464 bonds (distance) P-C4' energy: -72.673 flat angles C4'-P-C4' energy: -85.501 flat angles P-C4'-P energy: -55.603 tors. eta vs tors. theta energy: -111.626 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: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1280.882619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.882619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.763001 (E_RNA) where: Base-Base interactions energy: -903.207 where: short stacking energy: -362.182 Base-Backbone interact. energy: -0.620 local terms energy: -377.936126 where: bonds (distance) C4'-P energy: -66.557 bonds (distance) P-C4' energy: -68.621 flat angles C4'-P-C4' energy: -76.172 flat angles P-C4'-P energy: -53.950 tors. eta vs tors. theta energy: -112.635 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1266.295767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.295767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.184783 (E_RNA) where: Base-Base interactions energy: -904.280 where: short stacking energy: -381.155 Base-Backbone interact. energy: -0.995 local terms energy: -361.909008 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -71.210 flat angles C4'-P-C4' energy: -74.290 flat angles P-C4'-P energy: -51.596 tors. eta vs tors. theta energy: -109.794 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1228.810221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.810221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.218497 (E_RNA) where: Base-Base interactions energy: -850.326 where: short stacking energy: -366.783 Base-Backbone interact. energy: -0.740 local terms energy: -378.152805 where: bonds (distance) C4'-P energy: -70.935 bonds (distance) P-C4' energy: -62.679 flat angles C4'-P-C4' energy: -70.949 flat angles P-C4'-P energy: -58.035 tors. eta vs tors. theta energy: -115.555 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1192.698575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.698575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.969725 (E_RNA) where: Base-Base interactions energy: -827.414 where: short stacking energy: -372.389 Base-Backbone interact. energy: -0.344 local terms energy: -366.211927 where: bonds (distance) C4'-P energy: -59.709 bonds (distance) P-C4' energy: -71.307 flat angles C4'-P-C4' energy: -69.932 flat angles P-C4'-P energy: -57.511 tors. eta vs tors. theta energy: -107.753 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: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1151.839675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.839675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.696463 (E_RNA) where: Base-Base interactions energy: -796.130 where: short stacking energy: -359.934 Base-Backbone interact. energy: -0.733 local terms energy: -356.833526 where: bonds (distance) C4'-P energy: -65.759 bonds (distance) P-C4' energy: -63.397 flat angles C4'-P-C4' energy: -71.358 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -111.272 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: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1059.774307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.774307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.335575 (E_RNA) where: Base-Base interactions energy: -714.660 where: short stacking energy: -295.122 Base-Backbone interact. energy: -0.353 local terms energy: -345.323459 where: bonds (distance) C4'-P energy: -69.114 bonds (distance) P-C4' energy: -63.849 flat angles C4'-P-C4' energy: -77.121 flat angles P-C4'-P energy: -54.281 tors. eta vs tors. theta energy: -80.957 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1027.616510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.616510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.241379 (E_RNA) where: Base-Base interactions energy: -709.095 where: short stacking energy: -309.919 Base-Backbone interact. energy: -1.263 local terms energy: -317.883223 where: bonds (distance) C4'-P energy: -64.396 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -69.092 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -87.658 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -991.904313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.904313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.299976 (E_RNA) where: Base-Base interactions energy: -678.877 where: short stacking energy: -288.749 Base-Backbone interact. energy: 0.111 local terms energy: -314.534760 where: bonds (distance) C4'-P energy: -60.421 bonds (distance) P-C4' energy: -59.983 flat angles C4'-P-C4' energy: -70.672 flat angles P-C4'-P energy: -44.650 tors. eta vs tors. theta energy: -78.809 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -976.496231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.496231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.932733 (E_RNA) where: Base-Base interactions energy: -684.095 where: short stacking energy: -291.422 Base-Backbone interact. energy: -1.341 local terms energy: -292.497486 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -71.744 flat angles P-C4'-P energy: -46.499 tors. eta vs tors. theta energy: -79.407 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: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1343.975334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.975334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.650009 (E_RNA) where: Base-Base interactions energy: -946.513 where: short stacking energy: -385.055 Base-Backbone interact. energy: -1.266 local terms energy: -396.870483 where: bonds (distance) C4'-P energy: -64.844 bonds (distance) P-C4' energy: -77.542 flat angles C4'-P-C4' energy: -85.443 flat angles P-C4'-P energy: -56.926 tors. eta vs tors. theta energy: -112.115 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1295.140156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.140156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.769280 (E_RNA) where: Base-Base interactions energy: -934.457 where: short stacking energy: -369.117 Base-Backbone interact. energy: 1.321 local terms energy: -362.632818 where: bonds (distance) C4'-P energy: -64.844 bonds (distance) P-C4' energy: -64.860 flat angles C4'-P-C4' energy: -79.135 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -107.386 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: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1248.311813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.311813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.701703 (E_RNA) where: Base-Base interactions energy: -885.170 where: short stacking energy: -381.678 Base-Backbone interact. energy: 0.399 local terms energy: -363.930720 where: bonds (distance) C4'-P energy: -64.036 bonds (distance) P-C4' energy: -65.071 flat angles C4'-P-C4' energy: -77.836 flat angles P-C4'-P energy: -45.197 tors. eta vs tors. theta energy: -111.791 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1219.383409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.383409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.797909 (E_RNA) where: Base-Base interactions energy: -842.188 where: short stacking energy: -365.066 Base-Backbone interact. energy: -1.354 local terms energy: -376.256208 where: bonds (distance) C4'-P energy: -68.254 bonds (distance) P-C4' energy: -65.780 flat angles C4'-P-C4' energy: -78.485 flat angles P-C4'-P energy: -52.770 tors. eta vs tors. theta energy: -110.967 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1207.192854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.192854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.023711 (E_RNA) where: Base-Base interactions energy: -833.273 where: short stacking energy: -352.732 Base-Backbone interact. energy: -0.268 local terms energy: -374.481875 where: bonds (distance) C4'-P energy: -75.666 bonds (distance) P-C4' energy: -64.838 flat angles C4'-P-C4' energy: -77.995 flat angles P-C4'-P energy: -45.869 tors. eta vs tors. theta energy: -110.114 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1154.238497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.238497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.774308 (E_RNA) where: Base-Base interactions energy: -801.507 where: short stacking energy: -321.706 Base-Backbone interact. energy: -1.337 local terms energy: -351.930624 where: bonds (distance) C4'-P energy: -64.854 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -70.800 flat angles P-C4'-P energy: -48.866 tors. eta vs tors. theta energy: -103.285 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1098.454620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.454620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.431913 (E_RNA) where: Base-Base interactions energy: -766.205 where: short stacking energy: -319.358 Base-Backbone interact. energy: -0.216 local terms energy: -333.011513 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -63.057 flat angles C4'-P-C4' energy: -74.649 flat angles P-C4'-P energy: -49.182 tors. eta vs tors. theta energy: -96.367 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: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1050.046375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.046375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.816564 (E_RNA) where: Base-Base interactions energy: -731.969 where: short stacking energy: -288.615 Base-Backbone interact. energy: -1.744 local terms energy: -317.103472 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -69.032 flat angles C4'-P-C4' energy: -77.912 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -80.623 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1034.542902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.542902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.948534 (E_RNA) where: Base-Base interactions energy: -728.454 where: short stacking energy: -302.709 Base-Backbone interact. energy: -0.396 local terms energy: -307.098062 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -70.666 flat angles P-C4'-P energy: -51.833 tors. eta vs tors. theta energy: -96.569 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: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -947.780486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.780486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.951716 (E_RNA) where: Base-Base interactions energy: -679.938 where: short stacking energy: -295.785 Base-Backbone interact. energy: -1.709 local terms energy: -268.304225 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -77.839 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: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1350.157324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.157324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.933523 (E_RNA) where: Base-Base interactions energy: -947.454 where: short stacking energy: -394.298 Base-Backbone interact. energy: -2.351 local terms energy: -402.128487 where: bonds (distance) C4'-P energy: -77.972 bonds (distance) P-C4' energy: -71.598 flat angles C4'-P-C4' energy: -84.060 flat angles P-C4'-P energy: -52.055 tors. eta vs tors. theta energy: -116.444 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: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1287.043713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.043713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.358819 (E_RNA) where: Base-Base interactions energy: -914.101 where: short stacking energy: -377.777 Base-Backbone interact. energy: -2.053 local terms energy: -372.205494 where: bonds (distance) C4'-P energy: -68.231 bonds (distance) P-C4' energy: -69.688 flat angles C4'-P-C4' energy: -79.698 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -106.078 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: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1274.869368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.869368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.696380 (E_RNA) where: Base-Base interactions energy: -868.456 where: short stacking energy: -361.981 Base-Backbone interact. energy: 1.584 local terms energy: -410.824480 where: bonds (distance) C4'-P energy: -76.360 bonds (distance) P-C4' energy: -76.964 flat angles C4'-P-C4' energy: -83.184 flat angles P-C4'-P energy: -57.340 tors. eta vs tors. theta energy: -116.976 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1222.915495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.915495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.610341 (E_RNA) where: Base-Base interactions energy: -834.440 where: short stacking energy: -364.288 Base-Backbone interact. energy: -2.612 local terms energy: -386.558081 where: bonds (distance) C4'-P energy: -65.528 bonds (distance) P-C4' energy: -64.476 flat angles C4'-P-C4' energy: -86.817 flat angles P-C4'-P energy: -52.186 tors. eta vs tors. theta energy: -117.551 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1210.245273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.245273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.636168 (E_RNA) where: Base-Base interactions energy: -851.761 where: short stacking energy: -351.756 Base-Backbone interact. energy: -1.475 local terms energy: -357.400287 where: bonds (distance) C4'-P energy: -60.425 bonds (distance) P-C4' energy: -60.620 flat angles C4'-P-C4' energy: -83.498 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -106.125 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1139.253496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.253496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.391721 (E_RNA) where: Base-Base interactions energy: -781.699 where: short stacking energy: -325.746 Base-Backbone interact. energy: 0.370 local terms energy: -359.063088 where: bonds (distance) C4'-P energy: -59.993 bonds (distance) P-C4' energy: -69.442 flat angles C4'-P-C4' energy: -71.961 flat angles P-C4'-P energy: -52.319 tors. eta vs tors. theta energy: -105.348 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1065.982894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.982894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.459669 (E_RNA) where: Base-Base interactions energy: -761.251 where: short stacking energy: -312.004 Base-Backbone interact. energy: 0.132 local terms energy: -306.340137 where: bonds (distance) C4'-P energy: -60.668 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -64.054 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -90.358 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: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1064.721357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.721357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.535440 (E_RNA) where: Base-Base interactions energy: -732.482 where: short stacking energy: -290.401 Base-Backbone interact. energy: -0.830 local terms energy: -333.222982 where: bonds (distance) C4'-P energy: -54.746 bonds (distance) P-C4' energy: -64.232 flat angles C4'-P-C4' energy: -78.621 flat angles P-C4'-P energy: -48.720 tors. eta vs tors. theta energy: -86.904 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: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1006.914860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.914860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.683734 (E_RNA) where: Base-Base interactions energy: -691.740 where: short stacking energy: -294.708 Base-Backbone interact. energy: -0.584 local terms energy: -315.359634 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -64.403 flat angles C4'-P-C4' energy: -66.578 flat angles P-C4'-P energy: -48.931 tors. eta vs tors. theta energy: -92.991 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: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -927.763208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.763208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.580402 (E_RNA) where: Base-Base interactions energy: -658.677 where: short stacking energy: -275.249 Base-Backbone interact. energy: -0.645 local terms energy: -269.258238 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -73.660 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: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1352.320188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.320188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.908733 (E_RNA) where: Base-Base interactions energy: -964.120 where: short stacking energy: -382.338 Base-Backbone interact. energy: -1.001 local terms energy: -387.787316 where: bonds (distance) C4'-P energy: -67.475 bonds (distance) P-C4' energy: -72.661 flat angles C4'-P-C4' energy: -80.843 flat angles P-C4'-P energy: -58.232 tors. eta vs tors. theta energy: -108.577 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1291.057913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.057913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.310115 (E_RNA) where: Base-Base interactions energy: -913.280 where: short stacking energy: -382.537 Base-Backbone interact. energy: -0.432 local terms energy: -378.598682 where: bonds (distance) C4'-P energy: -66.031 bonds (distance) P-C4' energy: -69.095 flat angles C4'-P-C4' energy: -83.027 flat angles P-C4'-P energy: -48.011 tors. eta vs tors. theta energy: -112.435 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: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1289.750726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.750726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.277485 (E_RNA) where: Base-Base interactions energy: -917.419 where: short stacking energy: -380.008 Base-Backbone interact. energy: -0.559 local terms energy: -372.300127 where: bonds (distance) C4'-P energy: -74.232 bonds (distance) P-C4' energy: -69.421 flat angles C4'-P-C4' energy: -77.178 flat angles P-C4'-P energy: -49.236 tors. eta vs tors. theta energy: -102.232 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1226.715629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.715629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.311156 (E_RNA) where: Base-Base interactions energy: -850.592 where: short stacking energy: -355.454 Base-Backbone interact. energy: -0.962 local terms energy: -375.756831 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -77.397 flat angles C4'-P-C4' energy: -76.834 flat angles P-C4'-P energy: -54.315 tors. eta vs tors. theta energy: -110.181 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1207.849265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.849265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.497915 (E_RNA) where: Base-Base interactions energy: -845.557 where: short stacking energy: -362.142 Base-Backbone interact. energy: -0.723 local terms energy: -363.217538 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -67.488 flat angles C4'-P-C4' energy: -80.822 flat angles P-C4'-P energy: -46.976 tors. eta vs tors. theta energy: -116.294 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: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1147.344437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.344437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.692597 (E_RNA) where: Base-Base interactions energy: -821.145 where: short stacking energy: -335.474 Base-Backbone interact. energy: 0.138 local terms energy: -326.685507 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -68.020 flat angles C4'-P-C4' energy: -70.213 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -102.287 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: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1085.704677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.704677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.767781 (E_RNA) where: Base-Base interactions energy: -739.315 where: short stacking energy: -314.070 Base-Backbone interact. energy: -1.321 local terms energy: -346.131222 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -72.481 flat angles C4'-P-C4' energy: -72.118 flat angles P-C4'-P energy: -56.824 tors. eta vs tors. theta energy: -92.333 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: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -997.738622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.738622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.137150 (E_RNA) where: Base-Base interactions energy: -690.677 where: short stacking energy: -291.067 Base-Backbone interact. energy: -0.427 local terms energy: -308.033638 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -61.160 flat angles C4'-P-C4' energy: -74.499 flat angles P-C4'-P energy: -50.440 tors. eta vs tors. theta energy: -82.548 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1010.914331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.914331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.467663 (E_RNA) where: Base-Base interactions energy: -695.393 where: short stacking energy: -294.775 Base-Backbone interact. energy: -1.081 local terms energy: -315.993837 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -69.290 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -86.605 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -923.281724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.281724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.555537 (E_RNA) where: Base-Base interactions energy: -639.086 where: short stacking energy: -270.253 Base-Backbone interact. energy: -0.778 local terms energy: -284.691597 where: bonds (distance) C4'-P energy: -65.992 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -76.642 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1338.786838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.786838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.052159 (E_RNA) where: Base-Base interactions energy: -966.191 where: short stacking energy: -399.890 Base-Backbone interact. energy: -2.901 local terms energy: -369.960663 where: bonds (distance) C4'-P energy: -65.524 bonds (distance) P-C4' energy: -66.119 flat angles C4'-P-C4' energy: -81.859 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -112.187 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1295.949578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.949578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.020063 (E_RNA) where: Base-Base interactions energy: -915.820 where: short stacking energy: -387.111 Base-Backbone interact. energy: -0.616 local terms energy: -380.583338 where: bonds (distance) C4'-P energy: -62.769 bonds (distance) P-C4' energy: -74.664 flat angles C4'-P-C4' energy: -76.806 flat angles P-C4'-P energy: -56.057 tors. eta vs tors. theta energy: -110.286 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1292.445887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.445887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.765658 (E_RNA) where: Base-Base interactions energy: -924.724 where: short stacking energy: -375.594 Base-Backbone interact. energy: -3.043 local terms energy: -365.999021 where: bonds (distance) C4'-P energy: -62.487 bonds (distance) P-C4' energy: -68.960 flat angles C4'-P-C4' energy: -81.539 flat angles P-C4'-P energy: -47.056 tors. eta vs tors. theta energy: -105.957 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: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1210.788182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.788182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.715525 (E_RNA) where: Base-Base interactions energy: -826.657 where: short stacking energy: -361.192 Base-Backbone interact. energy: -0.087 local terms energy: -384.971788 where: bonds (distance) C4'-P energy: -63.917 bonds (distance) P-C4' energy: -71.880 flat angles C4'-P-C4' energy: -89.295 flat angles P-C4'-P energy: -51.450 tors. eta vs tors. theta energy: -108.429 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: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1210.588310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.588310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.489044 (E_RNA) where: Base-Base interactions energy: -853.385 where: short stacking energy: -359.819 Base-Backbone interact. energy: -0.586 local terms energy: -360.518545 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -67.188 flat angles C4'-P-C4' energy: -72.606 flat angles P-C4'-P energy: -54.514 tors. eta vs tors. theta energy: -111.081 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1153.065270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.065270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.107933 (E_RNA) where: Base-Base interactions energy: -798.967 where: short stacking energy: -345.940 Base-Backbone interact. energy: -0.119 local terms energy: -355.022067 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -67.738 flat angles C4'-P-C4' energy: -81.865 flat angles P-C4'-P energy: -47.965 tors. eta vs tors. theta energy: -104.543 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1068.714016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.714016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.983750 (E_RNA) where: Base-Base interactions energy: -727.023 where: short stacking energy: -312.291 Base-Backbone interact. energy: 3.138 local terms energy: -346.098631 where: bonds (distance) C4'-P energy: -67.620 bonds (distance) P-C4' energy: -63.447 flat angles C4'-P-C4' energy: -65.417 flat angles P-C4'-P energy: -50.445 tors. eta vs tors. theta energy: -99.169 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: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1035.851604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.851604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.289790 (E_RNA) where: Base-Base interactions energy: -708.791 where: short stacking energy: -294.618 Base-Backbone interact. energy: -1.409 local terms energy: -327.089727 where: bonds (distance) C4'-P energy: -64.460 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -71.243 flat angles P-C4'-P energy: -45.099 tors. eta vs tors. theta energy: -89.100 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: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1004.739574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.739574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.276413 (E_RNA) where: Base-Base interactions energy: -688.975 where: short stacking energy: -284.945 Base-Backbone interact. energy: 0.050 local terms energy: -317.351945 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -58.689 flat angles C4'-P-C4' energy: -68.178 flat angles P-C4'-P energy: -45.355 tors. eta vs tors. theta energy: -90.801 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: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -942.261256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.261256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.098105 (E_RNA) where: Base-Base interactions energy: -672.278 where: short stacking energy: -282.134 Base-Backbone interact. energy: 2.403 local terms energy: -273.223021 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -78.335 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -75.095 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1333.544354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.544354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.582707 (E_RNA) where: Base-Base interactions energy: -936.714 where: short stacking energy: -374.897 Base-Backbone interact. energy: -2.304 local terms energy: -395.564965 where: bonds (distance) C4'-P energy: -70.839 bonds (distance) P-C4' energy: -71.929 flat angles C4'-P-C4' energy: -86.257 flat angles P-C4'-P energy: -55.291 tors. eta vs tors. theta energy: -111.249 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1307.120001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.120001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.117506 (E_RNA) where: Base-Base interactions energy: -923.177 where: short stacking energy: -379.013 Base-Backbone interact. energy: -1.979 local terms energy: -382.961940 where: bonds (distance) C4'-P energy: -68.512 bonds (distance) P-C4' energy: -65.335 flat angles C4'-P-C4' energy: -86.746 flat angles P-C4'-P energy: -54.587 tors. eta vs tors. theta energy: -107.781 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1262.716494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.716494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.105901 (E_RNA) where: Base-Base interactions energy: -906.309 where: short stacking energy: -363.203 Base-Backbone interact. energy: -1.018 local terms energy: -356.778126 where: bonds (distance) C4'-P energy: -58.127 bonds (distance) P-C4' energy: -69.112 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -47.817 tors. eta vs tors. theta energy: -111.988 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: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1230.506730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.506730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.727137 (E_RNA) where: Base-Base interactions energy: -856.331 where: short stacking energy: -364.367 Base-Backbone interact. energy: -0.261 local terms energy: -375.135068 where: bonds (distance) C4'-P energy: -73.499 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -77.319 flat angles P-C4'-P energy: -54.192 tors. eta vs tors. theta energy: -107.250 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1193.942041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.942041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.260628 (E_RNA) where: Base-Base interactions energy: -827.657 where: short stacking energy: -343.563 Base-Backbone interact. energy: -1.852 local terms energy: -367.751809 where: bonds (distance) C4'-P energy: -73.040 bonds (distance) P-C4' energy: -69.868 flat angles C4'-P-C4' energy: -75.881 flat angles P-C4'-P energy: -42.531 tors. eta vs tors. theta energy: -106.432 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1179.824697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.824697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.874080 (E_RNA) where: Base-Base interactions energy: -824.205 where: short stacking energy: -335.287 Base-Backbone interact. energy: -0.158 local terms energy: -357.510851 where: bonds (distance) C4'-P energy: -66.326 bonds (distance) P-C4' energy: -71.530 flat angles C4'-P-C4' energy: -64.585 flat angles P-C4'-P energy: -47.227 tors. eta vs tors. theta energy: -107.843 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1113.024880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.024880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.813375 (E_RNA) where: Base-Base interactions energy: -783.035 where: short stacking energy: -321.572 Base-Backbone interact. energy: 0.931 local terms energy: -331.709238 where: bonds (distance) C4'-P energy: -68.117 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -68.061 flat angles P-C4'-P energy: -53.684 tors. eta vs tors. theta energy: -89.288 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1052.063070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.063070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.134899 (E_RNA) where: Base-Base interactions energy: -725.883 where: short stacking energy: -323.648 Base-Backbone interact. energy: -0.385 local terms energy: -327.866664 where: bonds (distance) C4'-P energy: -59.336 bonds (distance) P-C4' energy: -62.567 flat angles C4'-P-C4' energy: -71.510 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -92.133 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: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1004.786335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.786335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.223696 (E_RNA) where: Base-Base interactions energy: -719.846 where: short stacking energy: -283.826 Base-Backbone interact. energy: 1.447 local terms energy: -287.824869 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -75.287 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: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -993.878887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.878887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.272983 (E_RNA) where: Base-Base interactions energy: -684.197 where: short stacking energy: -302.149 Base-Backbone interact. energy: -1.831 local terms energy: -309.245347 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -71.141 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -87.851 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: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1339.454760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.454760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.945292 (E_RNA) where: Base-Base interactions energy: -962.454 where: short stacking energy: -383.149 Base-Backbone interact. energy: 3.061 local terms energy: -380.552886 where: bonds (distance) C4'-P energy: -70.078 bonds (distance) P-C4' energy: -62.272 flat angles C4'-P-C4' energy: -83.720 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -110.854 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: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1308.302504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.302504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.995451 (E_RNA) where: Base-Base interactions energy: -939.740 where: short stacking energy: -377.634 Base-Backbone interact. energy: 0.494 local terms energy: -369.749455 where: bonds (distance) C4'-P energy: -58.965 bonds (distance) P-C4' energy: -71.092 flat angles C4'-P-C4' energy: -85.237 flat angles P-C4'-P energy: -52.163 tors. eta vs tors. theta energy: -102.292 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: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1258.196851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.196851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.896940 (E_RNA) where: Base-Base interactions energy: -887.714 where: short stacking energy: -358.735 Base-Backbone interact. energy: -0.712 local terms energy: -371.470520 where: bonds (distance) C4'-P energy: -57.195 bonds (distance) P-C4' energy: -67.379 flat angles C4'-P-C4' energy: -83.414 flat angles P-C4'-P energy: -53.174 tors. eta vs tors. theta energy: -110.309 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1212.401539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.401539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.514917 (E_RNA) where: Base-Base interactions energy: -851.232 where: short stacking energy: -353.553 Base-Backbone interact. energy: -1.224 local terms energy: -361.058959 where: bonds (distance) C4'-P energy: -72.422 bonds (distance) P-C4' energy: -67.203 flat angles C4'-P-C4' energy: -76.013 flat angles P-C4'-P energy: -43.250 tors. eta vs tors. theta energy: -102.171 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: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1188.710315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.710315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.123185 (E_RNA) where: Base-Base interactions energy: -817.472 where: short stacking energy: -347.725 Base-Backbone interact. energy: -1.199 local terms energy: -371.451703 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -83.156 flat angles P-C4'-P energy: -61.810 tors. eta vs tors. theta energy: -104.229 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1147.723990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.723990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.839751 (E_RNA) where: Base-Base interactions energy: -816.602 where: short stacking energy: -334.962 Base-Backbone interact. energy: -0.534 local terms energy: -331.703931 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -78.949 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -112.081 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: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1127.150755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.150755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.374743 (E_RNA) where: Base-Base interactions energy: -808.188 where: short stacking energy: -319.494 Base-Backbone interact. energy: -1.705 local terms energy: -318.481748 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -80.614 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -93.045 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1065.645992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.645992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.917323 (E_RNA) where: Base-Base interactions energy: -746.522 where: short stacking energy: -312.734 Base-Backbone interact. energy: -0.573 local terms energy: -319.822256 where: bonds (distance) C4'-P energy: -56.750 bonds (distance) P-C4' energy: -68.323 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -95.603 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: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -990.458743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.458743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.938648 (E_RNA) where: Base-Base interactions energy: -687.641 where: short stacking energy: -283.968 Base-Backbone interact. energy: -1.064 local terms energy: -304.232778 where: bonds (distance) C4'-P energy: -61.256 bonds (distance) P-C4' energy: -57.609 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -83.051 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: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -984.879473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.879473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.984836 (E_RNA) where: Base-Base interactions energy: -677.646 where: short stacking energy: -295.310 Base-Backbone interact. energy: -2.347 local terms energy: -305.991747 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -71.307 flat angles P-C4'-P energy: -48.647 tors. eta vs tors. theta energy: -86.875 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: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1341.274547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.274547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.853116 (E_RNA) where: Base-Base interactions energy: -941.855 where: short stacking energy: -384.535 Base-Backbone interact. energy: -2.707 local terms energy: -397.291589 where: bonds (distance) C4'-P energy: -67.289 bonds (distance) P-C4' energy: -77.551 flat angles C4'-P-C4' energy: -84.330 flat angles P-C4'-P energy: -50.171 tors. eta vs tors. theta energy: -117.950 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1325.790578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.790578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.377396 (E_RNA) where: Base-Base interactions energy: -955.953 where: short stacking energy: -375.978 Base-Backbone interact. energy: -1.227 local terms energy: -369.197177 where: bonds (distance) C4'-P energy: -66.390 bonds (distance) P-C4' energy: -58.160 flat angles C4'-P-C4' energy: -79.872 flat angles P-C4'-P energy: -54.626 tors. eta vs tors. theta energy: -110.149 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1257.058457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.058457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.089312 (E_RNA) where: Base-Base interactions energy: -883.240 where: short stacking energy: -379.598 Base-Backbone interact. energy: -0.171 local terms energy: -374.678250 where: bonds (distance) C4'-P energy: -60.513 bonds (distance) P-C4' energy: -68.845 flat angles C4'-P-C4' energy: -77.517 flat angles P-C4'-P energy: -56.078 tors. eta vs tors. theta energy: -111.725 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1225.440507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.440507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.992278 (E_RNA) where: Base-Base interactions energy: -854.625 where: short stacking energy: -369.363 Base-Backbone interact. energy: -1.708 local terms energy: -369.659487 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -72.624 flat angles C4'-P-C4' energy: -80.397 flat angles P-C4'-P energy: -52.158 tors. eta vs tors. theta energy: -112.365 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1189.032080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.032080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.322174 (E_RNA) where: Base-Base interactions energy: -813.811 where: short stacking energy: -340.921 Base-Backbone interact. energy: -1.109 local terms energy: -375.402784 where: bonds (distance) C4'-P energy: -66.606 bonds (distance) P-C4' energy: -62.148 flat angles C4'-P-C4' energy: -85.509 flat angles P-C4'-P energy: -53.836 tors. eta vs tors. theta energy: -107.304 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1189.271207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.271207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.244305 (E_RNA) where: Base-Base interactions energy: -847.920 where: short stacking energy: -348.704 Base-Backbone interact. energy: -0.758 local terms energy: -341.566350 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -76.392 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -111.362 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: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1117.296792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.296792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.894033 (E_RNA) where: Base-Base interactions energy: -770.643 where: short stacking energy: -305.189 Base-Backbone interact. energy: -0.778 local terms energy: -346.473772 where: bonds (distance) C4'-P energy: -63.400 bonds (distance) P-C4' energy: -63.524 flat angles C4'-P-C4' energy: -79.977 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -100.924 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: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1053.739987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.739987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.531748 (E_RNA) where: Base-Base interactions energy: -754.119 where: short stacking energy: -308.133 Base-Backbone interact. energy: 1.806 local terms energy: -303.218880 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -85.908 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -93.454 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: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -971.515455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.515455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.139511 (E_RNA) where: Base-Base interactions energy: -680.916 where: short stacking energy: -295.929 Base-Backbone interact. energy: 0.222 local terms energy: -291.445356 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -75.562 flat angles P-C4'-P energy: -42.655 tors. eta vs tors. theta energy: -74.216 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -940.903363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.903363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.745798 (E_RNA) where: Base-Base interactions energy: -642.670 where: short stacking energy: -270.819 Base-Backbone interact. energy: -0.783 local terms energy: -298.293088 where: bonds (distance) C4'-P energy: -55.000 bonds (distance) P-C4' energy: -65.505 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -76.118 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: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1342.554062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.554062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.811245 (E_RNA) where: Base-Base interactions energy: -934.445 where: short stacking energy: -378.757 Base-Backbone interact. energy: -2.798 local terms energy: -405.568293 where: bonds (distance) C4'-P energy: -68.841 bonds (distance) P-C4' energy: -73.303 flat angles C4'-P-C4' energy: -85.235 flat angles P-C4'-P energy: -62.177 tors. eta vs tors. theta energy: -116.012 Dist. restrs. and SS energy: 0.257 (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: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1323.036535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.036535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.123951 (E_RNA) where: Base-Base interactions energy: -941.599 where: short stacking energy: -372.229 Base-Backbone interact. energy: -2.194 local terms energy: -380.330627 where: bonds (distance) C4'-P energy: -68.389 bonds (distance) P-C4' energy: -68.320 flat angles C4'-P-C4' energy: -78.508 flat angles P-C4'-P energy: -51.765 tors. eta vs tors. theta energy: -113.348 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1258.528302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.528302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.495206 (E_RNA) where: Base-Base interactions energy: -885.943 where: short stacking energy: -358.282 Base-Backbone interact. energy: -0.377 local terms energy: -373.175602 where: bonds (distance) C4'-P energy: -72.769 bonds (distance) P-C4' energy: -63.576 flat angles C4'-P-C4' energy: -77.379 flat angles P-C4'-P energy: -52.158 tors. eta vs tors. theta energy: -107.294 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1232.696702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.696702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.811749 (E_RNA) where: Base-Base interactions energy: -844.542 where: short stacking energy: -358.902 Base-Backbone interact. energy: -1.387 local terms energy: -388.883326 where: bonds (distance) C4'-P energy: -78.498 bonds (distance) P-C4' energy: -70.899 flat angles C4'-P-C4' energy: -72.944 flat angles P-C4'-P energy: -50.703 tors. eta vs tors. theta energy: -115.839 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: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1184.139277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.139277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.773048 (E_RNA) where: Base-Base interactions energy: -841.999 where: short stacking energy: -340.781 Base-Backbone interact. energy: -1.163 local terms energy: -341.611404 where: bonds (distance) C4'-P energy: -61.543 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -69.209 flat angles P-C4'-P energy: -50.240 tors. eta vs tors. theta energy: -109.743 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1153.639701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.639701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.853238 (E_RNA) where: Base-Base interactions energy: -825.662 where: short stacking energy: -345.179 Base-Backbone interact. energy: -1.775 local terms energy: -327.416125 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -65.351 flat angles C4'-P-C4' energy: -69.721 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -95.958 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1108.019407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.019407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.454723 (E_RNA) where: Base-Base interactions energy: -784.416 where: short stacking energy: -320.922 Base-Backbone interact. energy: 1.361 local terms energy: -326.400180 where: bonds (distance) C4'-P energy: -59.414 bonds (distance) P-C4' energy: -67.077 flat angles C4'-P-C4' energy: -66.771 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -97.818 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1035.663687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.663687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.889365 (E_RNA) where: Base-Base interactions energy: -703.116 where: short stacking energy: -298.476 Base-Backbone interact. energy: -0.787 local terms energy: -332.986658 where: bonds (distance) C4'-P energy: -67.197 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -65.341 flat angles P-C4'-P energy: -52.653 tors. eta vs tors. theta energy: -87.019 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -998.671715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.671715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.411458 (E_RNA) where: Base-Base interactions energy: -698.184 where: short stacking energy: -284.612 Base-Backbone interact. energy: -0.190 local terms energy: -304.037271 where: bonds (distance) C4'-P energy: -62.975 bonds (distance) P-C4' energy: -58.028 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -89.442 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -924.814101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.814101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.973317 (E_RNA) where: Base-Base interactions energy: -656.845 where: short stacking energy: -274.336 Base-Backbone interact. energy: -0.641 local terms energy: -268.486947 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -77.622 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: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1357.232281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.232281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.449341 (E_RNA) where: Base-Base interactions energy: -968.303 where: short stacking energy: -388.133 Base-Backbone interact. energy: -1.665 local terms energy: -387.481565 where: bonds (distance) C4'-P energy: -67.997 bonds (distance) P-C4' energy: -68.413 flat angles C4'-P-C4' energy: -82.426 flat angles P-C4'-P energy: -51.927 tors. eta vs tors. theta energy: -116.719 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1285.544685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.544685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.689403 (E_RNA) where: Base-Base interactions energy: -902.519 where: short stacking energy: -374.360 Base-Backbone interact. energy: -1.057 local terms energy: -383.113928 where: bonds (distance) C4'-P energy: -69.467 bonds (distance) P-C4' energy: -69.174 flat angles C4'-P-C4' energy: -78.730 flat angles P-C4'-P energy: -55.685 tors. eta vs tors. theta energy: -110.057 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1303.798687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.798687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.386312 (E_RNA) where: Base-Base interactions energy: -928.806 where: short stacking energy: -377.560 Base-Backbone interact. energy: -2.193 local terms energy: -373.387314 where: bonds (distance) C4'-P energy: -57.915 bonds (distance) P-C4' energy: -70.249 flat angles C4'-P-C4' energy: -83.025 flat angles P-C4'-P energy: -60.370 tors. eta vs tors. theta energy: -101.828 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1215.851095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.851095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.929890 (E_RNA) where: Base-Base interactions energy: -833.139 where: short stacking energy: -360.086 Base-Backbone interact. energy: -1.072 local terms energy: -382.718345 where: bonds (distance) C4'-P energy: -60.353 bonds (distance) P-C4' energy: -70.824 flat angles C4'-P-C4' energy: -75.046 flat angles P-C4'-P energy: -58.695 tors. eta vs tors. theta energy: -117.801 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1216.898302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.898302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.180415 (E_RNA) where: Base-Base interactions energy: -847.136 where: short stacking energy: -363.078 Base-Backbone interact. energy: -0.719 local terms energy: -370.325624 where: bonds (distance) C4'-P energy: -70.529 bonds (distance) P-C4' energy: -57.259 flat angles C4'-P-C4' energy: -76.969 flat angles P-C4'-P energy: -52.675 tors. eta vs tors. theta energy: -112.893 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: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1164.141015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.141015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.108594 (E_RNA) where: Base-Base interactions energy: -816.367 where: short stacking energy: -344.415 Base-Backbone interact. energy: -1.697 local terms energy: -347.044153 where: bonds (distance) C4'-P energy: -57.745 bonds (distance) P-C4' energy: -69.255 flat angles C4'-P-C4' energy: -69.693 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -105.759 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: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1122.435847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.435847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.216415 (E_RNA) where: Base-Base interactions energy: -798.323 where: short stacking energy: -327.499 Base-Backbone interact. energy: -1.120 local terms energy: -324.773042 where: bonds (distance) C4'-P energy: -63.172 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -68.027 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -98.769 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: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -985.612568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.612568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.087198 (E_RNA) where: Base-Base interactions energy: -696.112 where: short stacking energy: -296.489 Base-Backbone interact. energy: 3.966 local terms energy: -294.941343 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -84.363 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: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1006.118318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.118318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.978926 (E_RNA) where: Base-Base interactions energy: -685.579 where: short stacking energy: -292.093 Base-Backbone interact. energy: -2.625 local terms energy: -319.774942 where: bonds (distance) C4'-P energy: -59.144 bonds (distance) P-C4' energy: -61.436 flat angles C4'-P-C4' energy: -70.997 flat angles P-C4'-P energy: -44.222 tors. eta vs tors. theta energy: -83.977 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: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -929.959961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.959961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.710864 (E_RNA) where: Base-Base interactions energy: -665.649 where: short stacking energy: -288.925 Base-Backbone interact. energy: -0.060 local terms energy: -265.001429 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -51.843 tors. eta vs tors. theta energy: -73.191 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: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1321.643502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.643502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.743873 (E_RNA) where: Base-Base interactions energy: -925.654 where: short stacking energy: -382.673 Base-Backbone interact. energy: -1.037 local terms energy: -396.052911 where: bonds (distance) C4'-P energy: -79.647 bonds (distance) P-C4' energy: -72.505 flat angles C4'-P-C4' energy: -81.453 flat angles P-C4'-P energy: -50.435 tors. eta vs tors. theta energy: -112.013 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: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1291.015398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.015398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.765001 (E_RNA) where: Base-Base interactions energy: -909.769 where: short stacking energy: -370.581 Base-Backbone interact. energy: -2.058 local terms energy: -379.937694 where: bonds (distance) C4'-P energy: -62.137 bonds (distance) P-C4' energy: -66.013 flat angles C4'-P-C4' energy: -78.224 flat angles P-C4'-P energy: -60.252 tors. eta vs tors. theta energy: -113.312 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: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1282.324197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.324197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.147463 (E_RNA) where: Base-Base interactions energy: -919.906 where: short stacking energy: -353.411 Base-Backbone interact. energy: 0.013 local terms energy: -363.253751 where: bonds (distance) C4'-P energy: -66.372 bonds (distance) P-C4' energy: -60.453 flat angles C4'-P-C4' energy: -76.262 flat angles P-C4'-P energy: -55.521 tors. eta vs tors. theta energy: -104.646 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1239.619163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.619163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.082838 (E_RNA) where: Base-Base interactions energy: -864.454 where: short stacking energy: -367.124 Base-Backbone interact. energy: -0.971 local terms energy: -374.657457 where: bonds (distance) C4'-P energy: -68.592 bonds (distance) P-C4' energy: -59.675 flat angles C4'-P-C4' energy: -76.529 flat angles P-C4'-P energy: -58.054 tors. eta vs tors. theta energy: -111.807 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1193.079072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.079072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.783705 (E_RNA) where: Base-Base interactions energy: -830.412 where: short stacking energy: -341.864 Base-Backbone interact. energy: -0.100 local terms energy: -363.271291 where: bonds (distance) C4'-P energy: -71.471 bonds (distance) P-C4' energy: -62.995 flat angles C4'-P-C4' energy: -76.304 flat angles P-C4'-P energy: -48.568 tors. eta vs tors. theta energy: -103.932 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1171.037596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.037596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.672098 (E_RNA) where: Base-Base interactions energy: -829.117 where: short stacking energy: -347.127 Base-Backbone interact. energy: 1.108 local terms energy: -343.663133 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -78.648 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -113.758 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: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1020.262238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.262238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.683889 (E_RNA) where: Base-Base interactions energy: -708.997 where: short stacking energy: -294.306 Base-Backbone interact. energy: -1.622 local terms energy: -311.064995 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -70.808 flat angles C4'-P-C4' energy: -73.620 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -90.846 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1050.968701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.968701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.857368 (E_RNA) where: Base-Base interactions energy: -717.671 where: short stacking energy: -306.206 Base-Backbone interact. energy: -0.929 local terms energy: -333.256875 where: bonds (distance) C4'-P energy: -63.567 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -69.920 flat angles P-C4'-P energy: -55.132 tors. eta vs tors. theta energy: -93.049 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1017.773371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.773371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.254742 (E_RNA) where: Base-Base interactions energy: -712.356 where: short stacking energy: -285.318 Base-Backbone interact. energy: 5.508 local terms energy: -312.406585 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -63.382 flat angles C4'-P-C4' energy: -72.577 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -85.107 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: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -953.321127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.321127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.916555 (E_RNA) where: Base-Base interactions energy: -661.263 where: short stacking energy: -267.736 Base-Backbone interact. energy: 4.568 local terms energy: -297.222081 where: bonds (distance) C4'-P energy: -64.981 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -48.055 tors. eta vs tors. theta energy: -75.674 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: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1325.070443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.070443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.411274 (E_RNA) where: Base-Base interactions energy: -943.655 where: short stacking energy: -369.994 Base-Backbone interact. energy: 0.308 local terms energy: -382.063870 where: bonds (distance) C4'-P energy: -60.173 bonds (distance) P-C4' energy: -75.423 flat angles C4'-P-C4' energy: -77.642 flat angles P-C4'-P energy: -60.559 tors. eta vs tors. theta energy: -108.266 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1285.992527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.992527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.800721 (E_RNA) where: Base-Base interactions energy: -893.926 where: short stacking energy: -369.209 Base-Backbone interact. energy: -2.263 local terms energy: -390.611736 where: bonds (distance) C4'-P energy: -64.192 bonds (distance) P-C4' energy: -76.464 flat angles C4'-P-C4' energy: -78.474 flat angles P-C4'-P energy: -60.040 tors. eta vs tors. theta energy: -111.442 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1281.874217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.874217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.265578 (E_RNA) where: Base-Base interactions energy: -910.788 where: short stacking energy: -347.778 Base-Backbone interact. energy: -3.597 local terms energy: -368.880556 where: bonds (distance) C4'-P energy: -67.511 bonds (distance) P-C4' energy: -67.846 flat angles C4'-P-C4' energy: -76.365 flat angles P-C4'-P energy: -53.926 tors. eta vs tors. theta energy: -103.233 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: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1225.121314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.121314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.764418 (E_RNA) where: Base-Base interactions energy: -843.008 where: short stacking energy: -358.998 Base-Backbone interact. energy: -0.642 local terms energy: -382.114294 where: bonds (distance) C4'-P energy: -69.460 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -81.120 flat angles P-C4'-P energy: -52.267 tors. eta vs tors. theta energy: -109.871 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: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1196.806205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.806205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.815387 (E_RNA) where: Base-Base interactions energy: -813.387 where: short stacking energy: -337.658 Base-Backbone interact. energy: -0.100 local terms energy: -385.327871 where: bonds (distance) C4'-P energy: -65.909 bonds (distance) P-C4' energy: -70.039 flat angles C4'-P-C4' energy: -84.162 flat angles P-C4'-P energy: -56.797 tors. eta vs tors. theta energy: -108.422 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1182.089323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.089323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.021131 (E_RNA) where: Base-Base interactions energy: -831.572 where: short stacking energy: -340.211 Base-Backbone interact. energy: -0.131 local terms energy: -352.318501 where: bonds (distance) C4'-P energy: -64.331 bonds (distance) P-C4' energy: -49.387 flat angles C4'-P-C4' energy: -77.526 flat angles P-C4'-P energy: -52.661 tors. eta vs tors. theta energy: -108.413 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: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1056.162567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.162567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.795073 (E_RNA) where: Base-Base interactions energy: -749.658 where: short stacking energy: -327.435 Base-Backbone interact. energy: 4.206 local terms energy: -312.343322 where: bonds (distance) C4'-P energy: -53.178 bonds (distance) P-C4' energy: -54.468 flat angles C4'-P-C4' energy: -61.468 flat angles P-C4'-P energy: -46.589 tors. eta vs tors. theta energy: -96.641 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: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1044.330558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.330558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.117766 (E_RNA) where: Base-Base interactions energy: -720.362 where: short stacking energy: -328.185 Base-Backbone interact. energy: -0.497 local terms energy: -324.259140 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -76.582 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -90.534 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: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1026.284926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.284926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.445876 (E_RNA) where: Base-Base interactions energy: -716.546 where: short stacking energy: -282.954 Base-Backbone interact. energy: -2.543 local terms energy: -308.356549 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -61.063 flat angles C4'-P-C4' energy: -66.174 flat angles P-C4'-P energy: -50.269 tors. eta vs tors. theta energy: -70.002 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -940.550403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.550403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.323871 (E_RNA) where: Base-Base interactions energy: -647.408 where: short stacking energy: -260.732 Base-Backbone interact. energy: 2.086 local terms energy: -297.001296 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -66.761 flat angles C4'-P-C4' energy: -69.705 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -72.368 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: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1338.244633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.244633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.798986 (E_RNA) where: Base-Base interactions energy: -942.471 where: short stacking energy: -388.261 Base-Backbone interact. energy: -2.537 local terms energy: -393.790931 where: bonds (distance) C4'-P energy: -59.448 bonds (distance) P-C4' energy: -76.656 flat angles C4'-P-C4' energy: -84.079 flat angles P-C4'-P energy: -65.345 tors. eta vs tors. theta energy: -108.263 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1276.644906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.644906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.076542 (E_RNA) where: Base-Base interactions energy: -888.315 where: short stacking energy: -364.149 Base-Backbone interact. energy: -1.447 local terms energy: -387.314296 where: bonds (distance) C4'-P energy: -74.999 bonds (distance) P-C4' energy: -70.049 flat angles C4'-P-C4' energy: -74.143 flat angles P-C4'-P energy: -53.835 tors. eta vs tors. theta energy: -114.287 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1269.370080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.370080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.297412 (E_RNA) where: Base-Base interactions energy: -896.195 where: short stacking energy: -361.770 Base-Backbone interact. energy: -2.099 local terms energy: -372.003047 where: bonds (distance) C4'-P energy: -64.940 bonds (distance) P-C4' energy: -71.071 flat angles C4'-P-C4' energy: -80.199 flat angles P-C4'-P energy: -51.113 tors. eta vs tors. theta energy: -104.680 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1223.913765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.913765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.944957 (E_RNA) where: Base-Base interactions energy: -860.345 where: short stacking energy: -381.729 Base-Backbone interact. energy: 0.162 local terms energy: -364.761516 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -67.693 flat angles C4'-P-C4' energy: -71.106 flat angles P-C4'-P energy: -53.084 tors. eta vs tors. theta energy: -111.385 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1217.671102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.671102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.317987 (E_RNA) where: Base-Base interactions energy: -856.353 where: short stacking energy: -359.989 Base-Backbone interact. energy: -0.192 local terms energy: -362.773407 where: bonds (distance) C4'-P energy: -67.515 bonds (distance) P-C4' energy: -65.514 flat angles C4'-P-C4' energy: -71.875 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -113.763 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: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1169.377717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.377717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.026055 (E_RNA) where: Base-Base interactions energy: -820.607 where: short stacking energy: -343.881 Base-Backbone interact. energy: -0.314 local terms energy: -350.105514 where: bonds (distance) C4'-P energy: -57.892 bonds (distance) P-C4' energy: -73.020 flat angles C4'-P-C4' energy: -77.754 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -101.353 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: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1080.720745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.720745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.894191 (E_RNA) where: Base-Base interactions energy: -739.420 where: short stacking energy: -289.610 Base-Backbone interact. energy: -1.170 local terms energy: -341.303776 where: bonds (distance) C4'-P energy: -57.742 bonds (distance) P-C4' energy: -77.872 flat angles C4'-P-C4' energy: -71.091 flat angles P-C4'-P energy: -44.076 tors. eta vs tors. theta energy: -90.522 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1013.073643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.073643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.960404 (E_RNA) where: Base-Base interactions energy: -699.777 where: short stacking energy: -296.399 Base-Backbone interact. energy: -0.411 local terms energy: -313.772229 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -65.053 flat angles C4'-P-C4' energy: -71.878 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -90.988 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: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1010.377282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.377282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.635414 (E_RNA) where: Base-Base interactions energy: -697.969 where: short stacking energy: -303.021 Base-Backbone interact. energy: 0.684 local terms energy: -314.349733 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -74.438 flat angles P-C4'-P energy: -49.948 tors. eta vs tors. theta energy: -87.746 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1028.206735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.206735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.363506 (E_RNA) where: Base-Base interactions energy: -686.666 where: short stacking energy: -285.805 Base-Backbone interact. energy: -2.369 local terms energy: -340.328107 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -73.322 flat angles C4'-P-C4' energy: -67.700 flat angles P-C4'-P energy: -49.979 tors. eta vs tors. theta energy: -98.085 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: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1327.137469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.137469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.352324 (E_RNA) where: Base-Base interactions energy: -932.616 where: short stacking energy: -373.309 Base-Backbone interact. energy: -2.513 local terms energy: -393.223958 where: bonds (distance) C4'-P energy: -72.677 bonds (distance) P-C4' energy: -74.403 flat angles C4'-P-C4' energy: -79.662 flat angles P-C4'-P energy: -52.543 tors. eta vs tors. theta energy: -113.939 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: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1314.777991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.777991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.775953 (E_RNA) where: Base-Base interactions energy: -937.517 where: short stacking energy: -374.362 Base-Backbone interact. energy: -0.947 local terms energy: -377.311312 where: bonds (distance) C4'-P energy: -66.026 bonds (distance) P-C4' energy: -72.739 flat angles C4'-P-C4' energy: -77.864 flat angles P-C4'-P energy: -53.531 tors. eta vs tors. theta energy: -107.152 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1273.287401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.287401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.948279 (E_RNA) where: Base-Base interactions energy: -894.771 where: short stacking energy: -378.882 Base-Backbone interact. energy: -1.357 local terms energy: -377.819861 where: bonds (distance) C4'-P energy: -69.373 bonds (distance) P-C4' energy: -68.946 flat angles C4'-P-C4' energy: -74.928 flat angles P-C4'-P energy: -50.419 tors. eta vs tors. theta energy: -114.155 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1230.539105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.539105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.927620 (E_RNA) where: Base-Base interactions energy: -867.033 where: short stacking energy: -373.601 Base-Backbone interact. energy: -1.210 local terms energy: -363.684721 where: bonds (distance) C4'-P energy: -69.568 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -73.478 flat angles P-C4'-P energy: -45.856 tors. eta vs tors. theta energy: -116.654 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: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1205.339031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.339031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.861049 (E_RNA) where: Base-Base interactions energy: -859.076 where: short stacking energy: -382.560 Base-Backbone interact. energy: -1.527 local terms energy: -346.257986 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -60.606 flat angles C4'-P-C4' energy: -77.270 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -118.654 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: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1155.700367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.700367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.694941 (E_RNA) where: Base-Base interactions energy: -818.996 where: short stacking energy: -346.476 Base-Backbone interact. energy: -0.545 local terms energy: -338.153682 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -69.286 flat angles C4'-P-C4' energy: -71.096 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -103.650 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: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1053.991952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.991952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.171275 (E_RNA) where: Base-Base interactions energy: -733.958 where: short stacking energy: -309.251 Base-Backbone interact. energy: -0.214 local terms energy: -322.999136 where: bonds (distance) C4'-P energy: -56.418 bonds (distance) P-C4' energy: -70.752 flat angles C4'-P-C4' energy: -65.146 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -90.549 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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1005.490829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.490829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.437363 (E_RNA) where: Base-Base interactions energy: -702.819 where: short stacking energy: -289.826 Base-Backbone interact. energy: -1.367 local terms energy: -302.251202 where: bonds (distance) C4'-P energy: -61.167 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -50.828 tors. eta vs tors. theta energy: -86.700 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -960.758484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.758484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.046093 (E_RNA) where: Base-Base interactions energy: -673.644 where: short stacking energy: -270.043 Base-Backbone interact. energy: 1.256 local terms energy: -292.658423 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -79.507 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: 259 Temperature: 1.350000 Total energy: -980.212380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.212380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.247037 (E_RNA) where: Base-Base interactions energy: -702.609 where: short stacking energy: -288.782 Base-Backbone interact. energy: -0.300 local terms energy: -278.338127 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -69.927 flat angles P-C4'-P energy: -46.684 tors. eta vs tors. theta energy: -76.526 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: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1334.434205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.434205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.256859 (E_RNA) where: Base-Base interactions energy: -949.509 where: short stacking energy: -381.232 Base-Backbone interact. energy: -2.660 local terms energy: -383.088405 where: bonds (distance) C4'-P energy: -71.868 bonds (distance) P-C4' energy: -66.975 flat angles C4'-P-C4' energy: -74.213 flat angles P-C4'-P energy: -57.307 tors. eta vs tors. theta energy: -112.725 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: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1320.423021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.423021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.030911 (E_RNA) where: Base-Base interactions energy: -920.916 where: short stacking energy: -396.747 Base-Backbone interact. energy: -1.155 local terms energy: -398.960065 where: bonds (distance) C4'-P energy: -69.031 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -84.313 flat angles P-C4'-P energy: -53.740 tors. eta vs tors. theta energy: -124.409 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1264.493792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.493792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.297059 (E_RNA) where: Base-Base interactions energy: -870.747 where: short stacking energy: -381.617 Base-Backbone interact. energy: -0.904 local terms energy: -393.646205 where: bonds (distance) C4'-P energy: -75.946 bonds (distance) P-C4' energy: -67.524 flat angles C4'-P-C4' energy: -80.349 flat angles P-C4'-P energy: -53.495 tors. eta vs tors. theta energy: -116.332 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1227.977190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.977190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.641483 (E_RNA) where: Base-Base interactions energy: -862.547 where: short stacking energy: -362.659 Base-Backbone interact. energy: -1.401 local terms energy: -365.693575 where: bonds (distance) C4'-P energy: -71.937 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -77.479 flat angles P-C4'-P energy: -53.185 tors. eta vs tors. theta energy: -107.290 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: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1205.988794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.988794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.803362 (E_RNA) where: Base-Base interactions energy: -854.945 where: short stacking energy: -350.175 Base-Backbone interact. energy: -0.261 local terms energy: -351.597454 where: bonds (distance) C4'-P energy: -57.727 bonds (distance) P-C4' energy: -62.228 flat angles C4'-P-C4' energy: -67.704 flat angles P-C4'-P energy: -49.292 tors. eta vs tors. theta energy: -114.646 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1167.934395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.934395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.730698 (E_RNA) where: Base-Base interactions energy: -825.570 where: short stacking energy: -338.830 Base-Backbone interact. energy: 0.128 local terms energy: -343.288314 where: bonds (distance) C4'-P energy: -58.654 bonds (distance) P-C4' energy: -62.451 flat angles C4'-P-C4' energy: -66.374 flat angles P-C4'-P energy: -50.180 tors. eta vs tors. theta energy: -105.630 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: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1046.607601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.607601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.118278 (E_RNA) where: Base-Base interactions energy: -739.504 where: short stacking energy: -306.417 Base-Backbone interact. energy: 2.033 local terms energy: -311.647275 where: bonds (distance) C4'-P energy: -58.197 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -64.232 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -86.059 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1017.165611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.165611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.305549 (E_RNA) where: Base-Base interactions energy: -687.881 where: short stacking energy: -293.192 Base-Backbone interact. energy: -1.152 local terms energy: -329.272834 where: bonds (distance) C4'-P energy: -57.524 bonds (distance) P-C4' energy: -66.455 flat angles C4'-P-C4' energy: -77.414 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -87.322 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: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -944.005971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.005971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.709372 (E_RNA) where: Base-Base interactions energy: -665.976 where: short stacking energy: -267.520 Base-Backbone interact. energy: -1.119 local terms energy: -278.614664 where: bonds (distance) C4'-P energy: -66.263 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -71.239 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: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -979.298866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.298866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.286896 (E_RNA) where: Base-Base interactions energy: -689.087 where: short stacking energy: -284.225 Base-Backbone interact. energy: -1.050 local terms energy: -291.149883 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -59.372 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -86.013 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: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1350.365237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.365237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.356990 (E_RNA) where: Base-Base interactions energy: -958.984 where: short stacking energy: -390.153 Base-Backbone interact. energy: -0.292 local terms energy: -392.080318 where: bonds (distance) C4'-P energy: -76.506 bonds (distance) P-C4' energy: -66.884 flat angles C4'-P-C4' energy: -83.051 flat angles P-C4'-P energy: -54.617 tors. eta vs tors. theta energy: -111.022 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1312.870181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.870181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.839542 (E_RNA) where: Base-Base interactions energy: -920.676 where: short stacking energy: -390.072 Base-Backbone interact. energy: -1.233 local terms energy: -391.930895 where: bonds (distance) C4'-P energy: -66.199 bonds (distance) P-C4' energy: -67.393 flat angles C4'-P-C4' energy: -88.367 flat angles P-C4'-P energy: -53.810 tors. eta vs tors. theta energy: -116.162 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: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1265.484673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.484673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.191050 (E_RNA) where: Base-Base interactions energy: -890.885 where: short stacking energy: -377.433 Base-Backbone interact. energy: -1.077 local terms energy: -374.229136 where: bonds (distance) C4'-P energy: -62.566 bonds (distance) P-C4' energy: -67.542 flat angles C4'-P-C4' energy: -75.106 flat angles P-C4'-P energy: -57.278 tors. eta vs tors. theta energy: -111.737 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1251.791123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.791123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.433974 (E_RNA) where: Base-Base interactions energy: -878.108 where: short stacking energy: -366.736 Base-Backbone interact. energy: -0.492 local terms energy: -373.833913 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -71.931 flat angles C4'-P-C4' energy: -75.974 flat angles P-C4'-P energy: -48.999 tors. eta vs tors. theta energy: -117.664 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: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1215.563042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.563042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.270905 (E_RNA) where: Base-Base interactions energy: -859.927 where: short stacking energy: -355.318 Base-Backbone interact. energy: 0.810 local terms energy: -357.153841 where: bonds (distance) C4'-P energy: -63.317 bonds (distance) P-C4' energy: -65.209 flat angles C4'-P-C4' energy: -76.256 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -113.824 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: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1172.977415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.977415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.576574 (E_RNA) where: Base-Base interactions energy: -810.107 where: short stacking energy: -350.366 Base-Backbone interact. energy: 2.417 local terms energy: -366.886822 where: bonds (distance) C4'-P energy: -63.722 bonds (distance) P-C4' energy: -77.624 flat angles C4'-P-C4' energy: -70.501 flat angles P-C4'-P energy: -51.551 tors. eta vs tors. theta energy: -103.488 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: 261 Temperature: 1.200000 Total energy: -1058.170736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.170736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.437046 (E_RNA) where: Base-Base interactions energy: -740.861 where: short stacking energy: -308.871 Base-Backbone interact. energy: -0.606 local terms energy: -318.969695 where: bonds (distance) C4'-P energy: -66.210 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -68.013 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -88.537 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: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1069.052406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.052406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.702691 (E_RNA) where: Base-Base interactions energy: -728.406 where: short stacking energy: -335.190 Base-Backbone interact. energy: -0.610 local terms energy: -341.686785 where: bonds (distance) C4'-P energy: -55.330 bonds (distance) P-C4' energy: -63.271 flat angles C4'-P-C4' energy: -75.772 flat angles P-C4'-P energy: -55.087 tors. eta vs tors. theta energy: -92.228 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: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -963.877972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.877972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.932994 (E_RNA) where: Base-Base interactions energy: -690.433 where: short stacking energy: -278.950 Base-Backbone interact. energy: 0.641 local terms energy: -275.141714 where: bonds (distance) C4'-P energy: -65.111 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -76.684 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: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -959.099760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.099760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.044144 (E_RNA) where: Base-Base interactions energy: -671.707 where: short stacking energy: -274.629 Base-Backbone interact. energy: 0.466 local terms energy: -289.803102 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -63.448 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -80.296 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1331.641403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.641403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.174838 (E_RNA) where: Base-Base interactions energy: -935.070 where: short stacking energy: -387.634 Base-Backbone interact. energy: -0.175 local terms energy: -396.930357 where: bonds (distance) C4'-P energy: -71.256 bonds (distance) P-C4' energy: -69.993 flat angles C4'-P-C4' energy: -80.153 flat angles P-C4'-P energy: -58.570 tors. eta vs tors. theta energy: -116.957 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: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1306.714157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.714157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.886792 (E_RNA) where: Base-Base interactions energy: -927.694 where: short stacking energy: -377.885 Base-Backbone interact. energy: -0.510 local terms energy: -379.682510 where: bonds (distance) C4'-P energy: -62.834 bonds (distance) P-C4' energy: -74.195 flat angles C4'-P-C4' energy: -75.993 flat angles P-C4'-P energy: -54.927 tors. eta vs tors. theta energy: -111.734 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1257.059916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.059916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.776422 (E_RNA) where: Base-Base interactions energy: -857.043 where: short stacking energy: -373.652 Base-Backbone interact. energy: -1.142 local terms energy: -399.591047 where: bonds (distance) C4'-P energy: -73.688 bonds (distance) P-C4' energy: -72.487 flat angles C4'-P-C4' energy: -78.905 flat angles P-C4'-P energy: -59.912 tors. eta vs tors. theta energy: -114.599 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1220.349630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.349630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.341899 (E_RNA) where: Base-Base interactions energy: -845.298 where: short stacking energy: -372.898 Base-Backbone interact. energy: -0.294 local terms energy: -375.749796 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -85.045 flat angles P-C4'-P energy: -54.566 tors. eta vs tors. theta energy: -118.953 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1227.269523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.269523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.914934 (E_RNA) where: Base-Base interactions energy: -862.385 where: short stacking energy: -355.722 Base-Backbone interact. energy: 0.333 local terms energy: -365.863292 where: bonds (distance) C4'-P energy: -64.871 bonds (distance) P-C4' energy: -66.607 flat angles C4'-P-C4' energy: -83.047 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -113.959 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: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1171.942862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.942862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.143748 (E_RNA) where: Base-Base interactions energy: -827.253 where: short stacking energy: -362.827 Base-Backbone interact. energy: -1.690 local terms energy: -345.201206 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -71.173 flat angles C4'-P-C4' energy: -67.263 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -112.362 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: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1062.614742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.614742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.961073 (E_RNA) where: Base-Base interactions energy: -737.908 where: short stacking energy: -321.817 Base-Backbone interact. energy: -1.675 local terms energy: -324.377737 where: bonds (distance) C4'-P energy: -66.178 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -64.095 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -94.606 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: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1059.564397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.564397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.924761 (E_RNA) where: Base-Base interactions energy: -726.340 where: short stacking energy: -319.946 Base-Backbone interact. energy: -0.982 local terms energy: -333.602724 where: bonds (distance) C4'-P energy: -58.491 bonds (distance) P-C4' energy: -58.215 flat angles C4'-P-C4' energy: -72.770 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -99.979 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: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1006.716637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.716637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.090939 (E_RNA) where: Base-Base interactions energy: -686.934 where: short stacking energy: -285.158 Base-Backbone interact. energy: -0.991 local terms energy: -321.165053 where: bonds (distance) C4'-P energy: -59.439 bonds (distance) P-C4' energy: -62.025 flat angles C4'-P-C4' energy: -72.726 flat angles P-C4'-P energy: -44.431 tors. eta vs tors. theta energy: -82.544 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: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -961.598471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.598471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.309448 (E_RNA) where: Base-Base interactions energy: -667.406 where: short stacking energy: -281.447 Base-Backbone interact. energy: -1.204 local terms energy: -294.699805 where: bonds (distance) C4'-P energy: -63.627 bonds (distance) P-C4' energy: -61.194 flat angles C4'-P-C4' energy: -64.406 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1325.196652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.196652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.794540 (E_RNA) where: Base-Base interactions energy: -932.396 where: short stacking energy: -385.315 Base-Backbone interact. energy: -1.455 local terms energy: -391.943763 where: bonds (distance) C4'-P energy: -66.906 bonds (distance) P-C4' energy: -63.337 flat angles C4'-P-C4' energy: -85.586 flat angles P-C4'-P energy: -61.879 tors. eta vs tors. theta energy: -114.236 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1296.406075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.406075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.810291 (E_RNA) where: Base-Base interactions energy: -914.250 where: short stacking energy: -374.630 Base-Backbone interact. energy: -0.251 local terms energy: -382.309396 where: bonds (distance) C4'-P energy: -68.844 bonds (distance) P-C4' energy: -65.501 flat angles C4'-P-C4' energy: -77.993 flat angles P-C4'-P energy: -57.993 tors. eta vs tors. theta energy: -111.979 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1278.183544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.183544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.465186 (E_RNA) where: Base-Base interactions energy: -903.228 where: short stacking energy: -372.485 Base-Backbone interact. energy: -0.273 local terms energy: -374.964166 where: bonds (distance) C4'-P energy: -57.784 bonds (distance) P-C4' energy: -65.654 flat angles C4'-P-C4' energy: -80.710 flat angles P-C4'-P energy: -57.476 tors. eta vs tors. theta energy: -113.340 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: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1225.629425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.629425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.369180 (E_RNA) where: Base-Base interactions energy: -862.476 where: short stacking energy: -374.872 Base-Backbone interact. energy: -1.301 local terms energy: -362.592725 where: bonds (distance) C4'-P energy: -61.766 bonds (distance) P-C4' energy: -62.560 flat angles C4'-P-C4' energy: -76.972 flat angles P-C4'-P energy: -51.945 tors. eta vs tors. theta energy: -109.350 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: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1203.956424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.956424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.068040 (E_RNA) where: Base-Base interactions energy: -848.399 where: short stacking energy: -364.473 Base-Backbone interact. energy: -1.402 local terms energy: -355.267072 where: bonds (distance) C4'-P energy: -62.546 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -71.060 flat angles P-C4'-P energy: -48.716 tors. eta vs tors. theta energy: -113.523 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1176.644144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.644144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.875627 (E_RNA) where: Base-Base interactions energy: -822.718 where: short stacking energy: -357.312 Base-Backbone interact. energy: -0.987 local terms energy: -353.170979 where: bonds (distance) C4'-P energy: -64.521 bonds (distance) P-C4' energy: -65.460 flat angles C4'-P-C4' energy: -75.358 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -107.250 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1070.634511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.634511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.328620 (E_RNA) where: Base-Base interactions energy: -744.896 where: short stacking energy: -304.737 Base-Backbone interact. energy: -1.326 local terms energy: -325.107413 where: bonds (distance) C4'-P energy: -59.804 bonds (distance) P-C4' energy: -67.866 flat angles C4'-P-C4' energy: -69.402 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -87.578 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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1011.130879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.130879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.784152 (E_RNA) where: Base-Base interactions energy: -697.362 where: short stacking energy: -282.058 Base-Backbone interact. energy: 0.620 local terms energy: -316.042364 where: bonds (distance) C4'-P energy: -65.485 bonds (distance) P-C4' energy: -65.819 flat angles C4'-P-C4' energy: -65.778 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -73.453 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1004.766629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.766629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.044540 (E_RNA) where: Base-Base interactions energy: -705.197 where: short stacking energy: -283.521 Base-Backbone interact. energy: -0.405 local terms energy: -300.443145 where: bonds (distance) C4'-P energy: -61.511 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -75.986 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -85.275 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: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -951.652489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.652489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.188766 (E_RNA) where: Base-Base interactions energy: -668.430 where: short stacking energy: -274.496 Base-Backbone interact. energy: -0.864 local terms energy: -283.895139 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -62.605 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -79.172 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: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1312.493681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.493681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.809479 (E_RNA) where: Base-Base interactions energy: -933.602 where: short stacking energy: -382.557 Base-Backbone interact. energy: -2.562 local terms energy: -376.646111 where: bonds (distance) C4'-P energy: -61.346 bonds (distance) P-C4' energy: -77.088 flat angles C4'-P-C4' energy: -69.678 flat angles P-C4'-P energy: -56.687 tors. eta vs tors. theta energy: -111.847 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1280.816140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.816140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.523413 (E_RNA) where: Base-Base interactions energy: -908.345 where: short stacking energy: -374.629 Base-Backbone interact. energy: -1.524 local terms energy: -371.654749 where: bonds (distance) C4'-P energy: -66.486 bonds (distance) P-C4' energy: -66.909 flat angles C4'-P-C4' energy: -78.623 flat angles P-C4'-P energy: -46.103 tors. eta vs tors. theta energy: -113.534 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1281.021054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.021054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.798242 (E_RNA) where: Base-Base interactions energy: -885.936 where: short stacking energy: -358.926 Base-Backbone interact. energy: 1.377 local terms energy: -397.238852 where: bonds (distance) C4'-P energy: -74.821 bonds (distance) P-C4' energy: -71.753 flat angles C4'-P-C4' energy: -77.058 flat angles P-C4'-P energy: -58.191 tors. eta vs tors. theta energy: -115.415 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1234.712951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.712951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.433858 (E_RNA) where: Base-Base interactions energy: -868.202 where: short stacking energy: -352.349 Base-Backbone interact. energy: -0.562 local terms energy: -366.669460 where: bonds (distance) C4'-P energy: -69.430 bonds (distance) P-C4' energy: -62.952 flat angles C4'-P-C4' energy: -76.815 flat angles P-C4'-P energy: -50.423 tors. eta vs tors. theta energy: -107.049 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1222.850541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.850541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.283087 (E_RNA) where: Base-Base interactions energy: -854.127 where: short stacking energy: -372.433 Base-Backbone interact. energy: -1.234 local terms energy: -368.922052 where: bonds (distance) C4'-P energy: -58.876 bonds (distance) P-C4' energy: -64.405 flat angles C4'-P-C4' energy: -81.655 flat angles P-C4'-P energy: -46.624 tors. eta vs tors. theta energy: -117.362 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: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1182.177794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.177794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.073387 (E_RNA) where: Base-Base interactions energy: -839.141 where: short stacking energy: -353.059 Base-Backbone interact. energy: -0.853 local terms energy: -344.079831 where: bonds (distance) C4'-P energy: -61.273 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -79.553 flat angles P-C4'-P energy: -45.206 tors. eta vs tors. theta energy: -109.184 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: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1082.778489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.778489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.899411 (E_RNA) where: Base-Base interactions energy: -754.424 where: short stacking energy: -284.713 Base-Backbone interact. energy: -0.074 local terms energy: -329.402061 where: bonds (distance) C4'-P energy: -61.160 bonds (distance) P-C4' energy: -57.801 flat angles C4'-P-C4' energy: -65.429 flat angles P-C4'-P energy: -60.854 tors. eta vs tors. theta energy: -84.158 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1061.829453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.829453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.857108 (E_RNA) where: Base-Base interactions energy: -728.017 where: short stacking energy: -309.715 Base-Backbone interact. energy: -1.692 local terms energy: -333.148287 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -75.076 flat angles P-C4'-P energy: -47.697 tors. eta vs tors. theta energy: -94.594 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: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1008.095697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.095697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.272036 (E_RNA) where: Base-Base interactions energy: -698.245 where: short stacking energy: -276.667 Base-Backbone interact. energy: -1.145 local terms energy: -312.881773 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -66.742 flat angles C4'-P-C4' energy: -70.004 flat angles P-C4'-P energy: -42.801 tors. eta vs tors. theta energy: -79.124 Dist. restrs. and SS energy: 4.176 (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: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -945.361535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.361535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.227081 (E_RNA) where: Base-Base interactions energy: -648.703 where: short stacking energy: -272.604 Base-Backbone interact. energy: -0.315 local terms energy: -299.208718 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -74.059 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -85.674 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1308.300511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.300511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.657604 (E_RNA) where: Base-Base interactions energy: -917.548 where: short stacking energy: -374.631 Base-Backbone interact. energy: -2.329 local terms energy: -388.780206 where: bonds (distance) C4'-P energy: -71.348 bonds (distance) P-C4' energy: -69.177 flat angles C4'-P-C4' energy: -77.700 flat angles P-C4'-P energy: -60.810 tors. eta vs tors. theta energy: -109.745 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: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1297.239630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.239630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.797123 (E_RNA) where: Base-Base interactions energy: -898.714 where: short stacking energy: -382.404 Base-Backbone interact. energy: -0.591 local terms energy: -398.491451 where: bonds (distance) C4'-P energy: -69.828 bonds (distance) P-C4' energy: -67.022 flat angles C4'-P-C4' energy: -84.231 flat angles P-C4'-P energy: -60.396 tors. eta vs tors. theta energy: -117.014 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1285.885604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.885604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.581828 (E_RNA) where: Base-Base interactions energy: -897.322 where: short stacking energy: -390.933 Base-Backbone interact. energy: -0.996 local terms energy: -390.264110 where: bonds (distance) C4'-P energy: -63.509 bonds (distance) P-C4' energy: -72.782 flat angles C4'-P-C4' energy: -83.808 flat angles P-C4'-P energy: -51.042 tors. eta vs tors. theta energy: -119.123 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: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1252.810119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.810119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.860045 (E_RNA) where: Base-Base interactions energy: -864.886 where: short stacking energy: -352.273 Base-Backbone interact. energy: 0.254 local terms energy: -389.228591 where: bonds (distance) C4'-P energy: -75.064 bonds (distance) P-C4' energy: -68.666 flat angles C4'-P-C4' energy: -81.826 flat angles P-C4'-P energy: -56.090 tors. eta vs tors. theta energy: -107.583 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1187.721098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.721098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.588819 (E_RNA) where: Base-Base interactions energy: -827.931 where: short stacking energy: -347.401 Base-Backbone interact. energy: 0.452 local terms energy: -361.109918 where: bonds (distance) C4'-P energy: -60.835 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -80.734 flat angles P-C4'-P energy: -60.078 tors. eta vs tors. theta energy: -106.475 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1195.336944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.336944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.737181 (E_RNA) where: Base-Base interactions energy: -826.890 where: short stacking energy: -360.928 Base-Backbone interact. energy: -1.276 local terms energy: -368.570271 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -68.746 flat angles C4'-P-C4' energy: -82.935 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -113.461 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1075.500976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.500976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.227067 (E_RNA) where: Base-Base interactions energy: -773.446 where: short stacking energy: -327.085 Base-Backbone interact. energy: -0.553 local terms energy: -303.227957 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -73.524 flat angles P-C4'-P energy: -43.212 tors. eta vs tors. theta energy: -92.715 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: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1087.556146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.556146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.903592 (E_RNA) where: Base-Base interactions energy: -754.153 where: short stacking energy: -326.342 Base-Backbone interact. energy: 0.643 local terms energy: -335.393174 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -59.287 flat angles C4'-P-C4' energy: -69.066 flat angles P-C4'-P energy: -51.559 tors. eta vs tors. theta energy: -99.715 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: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -984.266333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.266333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.051849 (E_RNA) where: Base-Base interactions energy: -698.411 where: short stacking energy: -275.248 Base-Backbone interact. energy: -0.379 local terms energy: -286.260925 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -63.045 flat angles C4'-P-C4' energy: -63.150 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -78.008 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -962.503127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.503127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.506468 (E_RNA) where: Base-Base interactions energy: -658.118 where: short stacking energy: -284.786 Base-Backbone interact. energy: -1.688 local terms energy: -303.699776 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -76.340 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -83.482 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: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1328.351454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.351454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.505006 (E_RNA) where: Base-Base interactions energy: -930.273 where: short stacking energy: -391.939 Base-Backbone interact. energy: -0.952 local terms energy: -398.280088 where: bonds (distance) C4'-P energy: -75.882 bonds (distance) P-C4' energy: -64.933 flat angles C4'-P-C4' energy: -81.343 flat angles P-C4'-P energy: -53.738 tors. eta vs tors. theta energy: -122.383 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1286.257688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.257688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.006374 (E_RNA) where: Base-Base interactions energy: -886.965 where: short stacking energy: -374.629 Base-Backbone interact. energy: -1.040 local terms energy: -399.002048 where: bonds (distance) C4'-P energy: -64.730 bonds (distance) P-C4' energy: -75.065 flat angles C4'-P-C4' energy: -83.163 flat angles P-C4'-P energy: -60.254 tors. eta vs tors. theta energy: -115.791 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: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1261.178205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.178205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.537502 (E_RNA) where: Base-Base interactions energy: -885.205 where: short stacking energy: -377.210 Base-Backbone interact. energy: -0.331 local terms energy: -377.001777 where: bonds (distance) C4'-P energy: -70.931 bonds (distance) P-C4' energy: -64.285 flat angles C4'-P-C4' energy: -75.184 flat angles P-C4'-P energy: -56.564 tors. eta vs tors. theta energy: -110.038 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: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1232.677047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.677047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.174421 (E_RNA) where: Base-Base interactions energy: -862.963 where: short stacking energy: -357.144 Base-Backbone interact. energy: -0.138 local terms energy: -371.073884 where: bonds (distance) C4'-P energy: -71.271 bonds (distance) P-C4' energy: -65.160 flat angles C4'-P-C4' energy: -81.471 flat angles P-C4'-P energy: -52.704 tors. eta vs tors. theta energy: -100.468 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: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1208.975782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.975782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.348452 (E_RNA) where: Base-Base interactions energy: -848.876 where: short stacking energy: -347.521 Base-Backbone interact. energy: -1.678 local terms energy: -359.793930 where: bonds (distance) C4'-P energy: -59.786 bonds (distance) P-C4' energy: -72.795 flat angles C4'-P-C4' energy: -73.634 flat angles P-C4'-P energy: -52.569 tors. eta vs tors. theta energy: -101.010 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: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1162.281878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.281878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.370897 (E_RNA) where: Base-Base interactions energy: -799.819 where: short stacking energy: -336.630 Base-Backbone interact. energy: -0.095 local terms energy: -363.457499 where: bonds (distance) C4'-P energy: -72.049 bonds (distance) P-C4' energy: -69.478 flat angles C4'-P-C4' energy: -69.442 flat angles P-C4'-P energy: -53.852 tors. eta vs tors. theta energy: -98.637 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1088.518093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.518093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.533853 (E_RNA) where: Base-Base interactions energy: -734.764 where: short stacking energy: -315.437 Base-Backbone interact. energy: -1.229 local terms energy: -353.541720 where: bonds (distance) C4'-P energy: -72.641 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -74.830 flat angles P-C4'-P energy: -48.698 tors. eta vs tors. theta energy: -103.090 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1072.282884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.282884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.893621 (E_RNA) where: Base-Base interactions energy: -746.732 where: short stacking energy: -304.173 Base-Backbone interact. energy: -1.024 local terms energy: -328.137232 where: bonds (distance) C4'-P energy: -65.232 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -62.675 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -95.009 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: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -983.614536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.614536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.184512 (E_RNA) where: Base-Base interactions energy: -689.659 where: short stacking energy: -281.102 Base-Backbone interact. energy: -2.183 local terms energy: -293.342375 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -65.826 flat angles P-C4'-P energy: -51.074 tors. eta vs tors. theta energy: -90.060 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -956.429817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.429817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.573380 (E_RNA) where: Base-Base interactions energy: -680.570 where: short stacking energy: -266.345 Base-Backbone interact. energy: -1.201 local terms energy: -275.802632 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -65.218 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -75.077 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: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1328.544191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.544191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.646884 (E_RNA) where: Base-Base interactions energy: -938.555 where: short stacking energy: -384.262 Base-Backbone interact. energy: -0.571 local terms energy: -390.520619 where: bonds (distance) C4'-P energy: -65.449 bonds (distance) P-C4' energy: -63.948 flat angles C4'-P-C4' energy: -88.558 flat angles P-C4'-P energy: -54.366 tors. eta vs tors. theta energy: -118.200 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: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1281.424033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.424033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.075408 (E_RNA) where: Base-Base interactions energy: -881.645 where: short stacking energy: -354.862 Base-Backbone interact. energy: -0.839 local terms energy: -399.591762 where: bonds (distance) C4'-P energy: -76.012 bonds (distance) P-C4' energy: -72.620 flat angles C4'-P-C4' energy: -83.488 flat angles P-C4'-P energy: -52.595 tors. eta vs tors. theta energy: -114.876 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1279.227383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.227383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.827321 (E_RNA) where: Base-Base interactions energy: -904.860 where: short stacking energy: -388.578 Base-Backbone interact. energy: -1.331 local terms energy: -373.635917 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -70.966 flat angles C4'-P-C4' energy: -81.763 flat angles P-C4'-P energy: -52.232 tors. eta vs tors. theta energy: -112.201 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1253.807557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.807557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.516296 (E_RNA) where: Base-Base interactions energy: -879.094 where: short stacking energy: -354.347 Base-Backbone interact. energy: -1.539 local terms energy: -374.882679 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -69.347 flat angles C4'-P-C4' energy: -85.358 flat angles P-C4'-P energy: -50.782 tors. eta vs tors. theta energy: -107.184 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: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1209.164332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.164332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.097005 (E_RNA) where: Base-Base interactions energy: -831.269 where: short stacking energy: -358.813 Base-Backbone interact. energy: -1.227 local terms energy: -377.601208 where: bonds (distance) C4'-P energy: -63.226 bonds (distance) P-C4' energy: -68.930 flat angles C4'-P-C4' energy: -83.028 flat angles P-C4'-P energy: -52.932 tors. eta vs tors. theta energy: -109.485 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: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1105.784224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.784224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.250090 (E_RNA) where: Base-Base interactions energy: -763.562 where: short stacking energy: -334.550 Base-Backbone interact. energy: 1.884 local terms energy: -345.572216 where: bonds (distance) C4'-P energy: -69.779 bonds (distance) P-C4' energy: -69.458 flat angles C4'-P-C4' energy: -59.267 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -105.924 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: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1067.207351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.207351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.216693 (E_RNA) where: Base-Base interactions energy: -732.340 where: short stacking energy: -297.949 Base-Backbone interact. energy: 1.290 local terms energy: -337.167430 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -73.276 flat angles C4'-P-C4' energy: -74.676 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -94.718 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1054.594942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.594942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.293603 (E_RNA) where: Base-Base interactions energy: -727.946 where: short stacking energy: -288.834 Base-Backbone interact. energy: -2.296 local terms energy: -327.051660 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -70.996 flat angles C4'-P-C4' energy: -72.916 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -84.806 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: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -964.753639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.753639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.024406 (E_RNA) where: Base-Base interactions energy: -662.926 where: short stacking energy: -282.695 Base-Backbone interact. energy: -0.304 local terms energy: -302.794316 where: bonds (distance) C4'-P energy: -57.895 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -60.869 flat angles P-C4'-P energy: -52.439 tors. eta vs tors. theta energy: -70.816 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: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -989.159822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.159822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.046369 (E_RNA) where: Base-Base interactions energy: -685.926 where: short stacking energy: -288.921 Base-Backbone interact. energy: -0.085 local terms energy: -304.036254 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -62.211 flat angles C4'-P-C4' energy: -70.207 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -86.292 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: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1335.693797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.693797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.527588 (E_RNA) where: Base-Base interactions energy: -937.375 where: short stacking energy: -387.958 Base-Backbone interact. energy: -3.706 local terms energy: -397.446534 where: bonds (distance) C4'-P energy: -79.527 bonds (distance) P-C4' energy: -67.512 flat angles C4'-P-C4' energy: -81.716 flat angles P-C4'-P energy: -51.184 tors. eta vs tors. theta energy: -117.507 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: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1282.011022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.011022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.269816 (E_RNA) where: Base-Base interactions energy: -887.633 where: short stacking energy: -384.321 Base-Backbone interact. energy: -1.069 local terms energy: -394.568143 where: bonds (distance) C4'-P energy: -71.698 bonds (distance) P-C4' energy: -76.000 flat angles C4'-P-C4' energy: -80.791 flat angles P-C4'-P energy: -54.590 tors. eta vs tors. theta energy: -111.489 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: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1260.189674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.189674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.856171 (E_RNA) where: Base-Base interactions energy: -890.052 where: short stacking energy: -360.357 Base-Backbone interact. energy: -0.891 local terms energy: -371.913122 where: bonds (distance) C4'-P energy: -67.935 bonds (distance) P-C4' energy: -69.355 flat angles C4'-P-C4' energy: -72.431 flat angles P-C4'-P energy: -56.312 tors. eta vs tors. theta energy: -105.880 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1251.239078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.239078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.268260 (E_RNA) where: Base-Base interactions energy: -881.451 where: short stacking energy: -367.579 Base-Backbone interact. energy: -0.143 local terms energy: -370.674276 where: bonds (distance) C4'-P energy: -63.445 bonds (distance) P-C4' energy: -72.789 flat angles C4'-P-C4' energy: -73.095 flat angles P-C4'-P energy: -51.830 tors. eta vs tors. theta energy: -109.515 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1199.923407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.923407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.631166 (E_RNA) where: Base-Base interactions energy: -844.191 where: short stacking energy: -363.781 Base-Backbone interact. energy: -0.699 local terms energy: -355.740310 where: bonds (distance) C4'-P energy: -71.970 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -78.549 flat angles P-C4'-P energy: -50.822 tors. eta vs tors. theta energy: -100.848 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: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1123.572003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.572003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.715562 (E_RNA) where: Base-Base interactions energy: -784.549 where: short stacking energy: -330.114 Base-Backbone interact. energy: -0.704 local terms energy: -339.462555 where: bonds (distance) C4'-P energy: -61.218 bonds (distance) P-C4' energy: -60.451 flat angles C4'-P-C4' energy: -80.132 flat angles P-C4'-P energy: -45.233 tors. eta vs tors. theta energy: -92.428 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1123.320188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.320188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.704624 (E_RNA) where: Base-Base interactions energy: -779.163 where: short stacking energy: -340.479 Base-Backbone interact. energy: -1.371 local terms energy: -344.170910 where: bonds (distance) C4'-P energy: -64.811 bonds (distance) P-C4' energy: -61.834 flat angles C4'-P-C4' energy: -69.601 flat angles P-C4'-P energy: -48.300 tors. eta vs tors. theta energy: -99.624 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1013.550197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.550197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.454906 (E_RNA) where: Base-Base interactions energy: -699.443 where: short stacking energy: -299.617 Base-Backbone interact. energy: -0.653 local terms energy: -314.359254 where: bonds (distance) C4'-P energy: -61.671 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -70.940 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -87.011 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -975.812088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.812088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.666937 (E_RNA) where: Base-Base interactions energy: -690.361 where: short stacking energy: -292.325 Base-Backbone interact. energy: 0.674 local terms energy: -286.979930 where: bonds (distance) C4'-P energy: -59.788 bonds (distance) P-C4' energy: -51.744 flat angles C4'-P-C4' energy: -68.503 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -77.665 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: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -921.654900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.654900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.917241 (E_RNA) where: Base-Base interactions energy: -624.180 where: short stacking energy: -256.062 Base-Backbone interact. energy: 0.750 local terms energy: -299.487870 where: bonds (distance) C4'-P energy: -63.382 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -66.456 flat angles P-C4'-P energy: -43.412 tors. eta vs tors. theta energy: -73.610 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1336.629243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.629243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.449927 (E_RNA) where: Base-Base interactions energy: -939.963 where: short stacking energy: -382.406 Base-Backbone interact. energy: -1.919 local terms energy: -395.568513 where: bonds (distance) C4'-P energy: -73.315 bonds (distance) P-C4' energy: -69.917 flat angles C4'-P-C4' energy: -79.456 flat angles P-C4'-P energy: -53.020 tors. eta vs tors. theta energy: -119.861 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1285.020317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.020317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.738327 (E_RNA) where: Base-Base interactions energy: -885.004 where: short stacking energy: -384.613 Base-Backbone interact. energy: -1.882 local terms energy: -398.852402 where: bonds (distance) C4'-P energy: -72.251 bonds (distance) P-C4' energy: -70.910 flat angles C4'-P-C4' energy: -77.392 flat angles P-C4'-P energy: -59.493 tors. eta vs tors. theta energy: -118.807 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1266.792413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.792413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.611065 (E_RNA) where: Base-Base interactions energy: -890.874 where: short stacking energy: -385.409 Base-Backbone interact. energy: -1.619 local terms energy: -375.117610 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -68.212 flat angles C4'-P-C4' energy: -78.949 flat angles P-C4'-P energy: -55.220 tors. eta vs tors. theta energy: -113.514 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1215.861086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.861086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.537646 (E_RNA) where: Base-Base interactions energy: -857.371 where: short stacking energy: -377.945 Base-Backbone interact. energy: -0.630 local terms energy: -358.536028 where: bonds (distance) C4'-P energy: -62.500 bonds (distance) P-C4' energy: -62.788 flat angles C4'-P-C4' energy: -77.252 flat angles P-C4'-P energy: -51.645 tors. eta vs tors. theta energy: -104.351 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1221.645464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.645464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.235038 (E_RNA) where: Base-Base interactions energy: -842.474 where: short stacking energy: -356.662 Base-Backbone interact. energy: -4.961 local terms energy: -375.800441 where: bonds (distance) C4'-P energy: -69.240 bonds (distance) P-C4' energy: -71.709 flat angles C4'-P-C4' energy: -74.179 flat angles P-C4'-P energy: -49.021 tors. eta vs tors. theta energy: -111.651 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: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1144.418341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.418341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.090114 (E_RNA) where: Base-Base interactions energy: -791.803 where: short stacking energy: -332.658 Base-Backbone interact. energy: 1.859 local terms energy: -355.146294 where: bonds (distance) C4'-P energy: -61.127 bonds (distance) P-C4' energy: -65.249 flat angles C4'-P-C4' energy: -75.012 flat angles P-C4'-P energy: -48.626 tors. eta vs tors. theta energy: -105.132 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: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1057.801759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.801759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.214123 (E_RNA) where: Base-Base interactions energy: -725.430 where: short stacking energy: -299.031 Base-Backbone interact. energy: -0.938 local terms energy: -332.846083 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -70.796 flat angles C4'-P-C4' energy: -72.735 flat angles P-C4'-P energy: -43.661 tors. eta vs tors. theta energy: -91.788 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: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1013.531741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.531741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.067367 (E_RNA) where: Base-Base interactions energy: -733.060 where: short stacking energy: -299.071 Base-Backbone interact. energy: -0.981 local terms energy: -281.026284 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -77.944 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: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1016.454081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.454081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.152775 (E_RNA) where: Base-Base interactions energy: -729.066 where: short stacking energy: -306.588 Base-Backbone interact. energy: -0.849 local terms energy: -287.237710 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -70.108 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -83.590 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: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -964.170652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.170652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.050894 (E_RNA) where: Base-Base interactions energy: -661.707 where: short stacking energy: -267.043 Base-Backbone interact. energy: 0.559 local terms energy: -303.902805 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -61.638 tors. eta vs tors. theta energy: -75.942 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: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1348.713769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.713769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.918786 (E_RNA) where: Base-Base interactions energy: -975.058 where: short stacking energy: -392.373 Base-Backbone interact. energy: -0.632 local terms energy: -373.228984 where: bonds (distance) C4'-P energy: -62.125 bonds (distance) P-C4' energy: -74.109 flat angles C4'-P-C4' energy: -74.114 flat angles P-C4'-P energy: -48.461 tors. eta vs tors. theta energy: -114.420 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1296.624315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.624315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.268055 (E_RNA) where: Base-Base interactions energy: -900.361 where: short stacking energy: -393.529 Base-Backbone interact. energy: -0.552 local terms energy: -396.355573 where: bonds (distance) C4'-P energy: -68.946 bonds (distance) P-C4' energy: -66.930 flat angles C4'-P-C4' energy: -86.080 flat angles P-C4'-P energy: -56.158 tors. eta vs tors. theta energy: -118.242 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1243.078329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.078329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.175739 (E_RNA) where: Base-Base interactions energy: -857.081 where: short stacking energy: -370.024 Base-Backbone interact. energy: -1.463 local terms energy: -386.632277 where: bonds (distance) C4'-P energy: -69.415 bonds (distance) P-C4' energy: -73.328 flat angles C4'-P-C4' energy: -79.236 flat angles P-C4'-P energy: -51.993 tors. eta vs tors. theta energy: -112.662 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1242.249090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.249090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.050214 (E_RNA) where: Base-Base interactions energy: -860.594 where: short stacking energy: -340.911 Base-Backbone interact. energy: -0.768 local terms energy: -381.687817 where: bonds (distance) C4'-P energy: -64.148 bonds (distance) P-C4' energy: -71.636 flat angles C4'-P-C4' energy: -76.233 flat angles P-C4'-P energy: -63.490 tors. eta vs tors. theta energy: -106.181 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1229.729800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.729800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.525533 (E_RNA) where: Base-Base interactions energy: -862.375 where: short stacking energy: -353.687 Base-Backbone interact. energy: 0.437 local terms energy: -368.587672 where: bonds (distance) C4'-P energy: -67.252 bonds (distance) P-C4' energy: -68.502 flat angles C4'-P-C4' energy: -74.950 flat angles P-C4'-P energy: -47.950 tors. eta vs tors. theta energy: -109.934 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: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1094.054663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.054663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.087414 (E_RNA) where: Base-Base interactions energy: -749.214 where: short stacking energy: -311.131 Base-Backbone interact. energy: -2.017 local terms energy: -343.856295 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -64.095 flat angles C4'-P-C4' energy: -65.953 flat angles P-C4'-P energy: -51.883 tors. eta vs tors. theta energy: -101.665 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: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1022.902968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.902968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.401354 (E_RNA) where: Base-Base interactions energy: -708.694 where: short stacking energy: -280.056 Base-Backbone interact. energy: -1.851 local terms energy: -312.856371 where: bonds (distance) C4'-P energy: -64.005 bonds (distance) P-C4' energy: -67.448 flat angles C4'-P-C4' energy: -62.751 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -73.907 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: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1056.107477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.107477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.913487 (E_RNA) where: Base-Base interactions energy: -748.013 where: short stacking energy: -306.782 Base-Backbone interact. energy: -0.213 local terms energy: -308.687761 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -76.895 flat angles P-C4'-P energy: -47.503 tors. eta vs tors. theta energy: -89.724 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -988.364753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.364753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.159436 (E_RNA) where: Base-Base interactions energy: -696.591 where: short stacking energy: -283.260 Base-Backbone interact. energy: -1.168 local terms energy: -291.399909 where: bonds (distance) C4'-P energy: -62.518 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -74.297 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -82.800 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -966.242241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.242241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.283312 (E_RNA) where: Base-Base interactions energy: -685.094 where: short stacking energy: -306.438 Base-Backbone interact. energy: -1.314 local terms energy: -280.874514 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -65.257 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -88.675 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: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1312.897721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.897721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.550065 (E_RNA) where: Base-Base interactions energy: -927.441 where: short stacking energy: -385.569 Base-Backbone interact. energy: -1.968 local terms energy: -384.141034 where: bonds (distance) C4'-P energy: -69.201 bonds (distance) P-C4' energy: -66.978 flat angles C4'-P-C4' energy: -75.887 flat angles P-C4'-P energy: -61.457 tors. eta vs tors. theta energy: -110.619 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1315.419385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.419385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.168647 (E_RNA) where: Base-Base interactions energy: -917.223 where: short stacking energy: -412.796 Base-Backbone interact. energy: -0.273 local terms energy: -398.672714 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -70.577 flat angles C4'-P-C4' energy: -80.861 flat angles P-C4'-P energy: -57.958 tors. eta vs tors. theta energy: -122.481 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: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1246.290622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.290622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.871108 (E_RNA) where: Base-Base interactions energy: -888.955 where: short stacking energy: -353.764 Base-Backbone interact. energy: -0.228 local terms energy: -357.688140 where: bonds (distance) C4'-P energy: -65.773 bonds (distance) P-C4' energy: -70.125 flat angles C4'-P-C4' energy: -74.435 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -105.430 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: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1242.246630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.246630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.073061 (E_RNA) where: Base-Base interactions energy: -873.454 where: short stacking energy: -363.168 Base-Backbone interact. energy: 0.331 local terms energy: -369.949700 where: bonds (distance) C4'-P energy: -67.453 bonds (distance) P-C4' energy: -61.407 flat angles C4'-P-C4' energy: -76.282 flat angles P-C4'-P energy: -50.055 tors. eta vs tors. theta energy: -114.752 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: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1222.519384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.519384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.714658 (E_RNA) where: Base-Base interactions energy: -851.005 where: short stacking energy: -366.079 Base-Backbone interact. energy: 0.051 local terms energy: -373.760274 where: bonds (distance) C4'-P energy: -66.204 bonds (distance) P-C4' energy: -66.980 flat angles C4'-P-C4' energy: -73.732 flat angles P-C4'-P energy: -51.790 tors. eta vs tors. theta energy: -115.055 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1132.037337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.037337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.028680 (E_RNA) where: Base-Base interactions energy: -793.082 where: short stacking energy: -342.822 Base-Backbone interact. energy: -2.150 local terms energy: -338.797392 where: bonds (distance) C4'-P energy: -56.430 bonds (distance) P-C4' energy: -65.351 flat angles C4'-P-C4' energy: -76.606 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -98.949 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: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1062.266164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.266164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.067523 (E_RNA) where: Base-Base interactions energy: -739.357 where: short stacking energy: -322.377 Base-Backbone interact. energy: -1.188 local terms energy: -323.522586 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -59.242 flat angles C4'-P-C4' energy: -76.378 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -92.446 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1069.624261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.624261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.624306 (E_RNA) where: Base-Base interactions energy: -747.632 where: short stacking energy: -331.604 Base-Backbone interact. energy: -1.304 local terms energy: -321.688254 where: bonds (distance) C4'-P energy: -61.107 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -69.897 flat angles P-C4'-P energy: -57.015 tors. eta vs tors. theta energy: -91.121 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: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -985.599737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.599737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.557959 (E_RNA) where: Base-Base interactions energy: -690.571 where: short stacking energy: -289.605 Base-Backbone interact. energy: -1.336 local terms energy: -295.650141 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -51.225 tors. eta vs tors. theta energy: -76.913 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: 271 Temperature: 1.350000 Total energy: -987.847741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.847741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.860800 (E_RNA) where: Base-Base interactions energy: -695.357 where: short stacking energy: -282.608 Base-Backbone interact. energy: 0.792 local terms energy: -295.296541 where: bonds (distance) C4'-P energy: -60.728 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -72.407 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -78.810 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1337.897269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.897269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.995969 (E_RNA) where: Base-Base interactions energy: -926.712 where: short stacking energy: -382.838 Base-Backbone interact. energy: -1.174 local terms energy: -411.110054 where: bonds (distance) C4'-P energy: -71.252 bonds (distance) P-C4' energy: -77.041 flat angles C4'-P-C4' energy: -83.895 flat angles P-C4'-P energy: -63.838 tors. eta vs tors. theta energy: -115.084 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1292.568600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.568600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.945464 (E_RNA) where: Base-Base interactions energy: -892.224 where: short stacking energy: -404.914 Base-Backbone interact. energy: -1.244 local terms energy: -400.476586 where: bonds (distance) C4'-P energy: -66.257 bonds (distance) P-C4' energy: -73.625 flat angles C4'-P-C4' energy: -86.750 flat angles P-C4'-P energy: -54.047 tors. eta vs tors. theta energy: -119.798 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: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1270.802326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.802326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.777607 (E_RNA) where: Base-Base interactions energy: -900.627 where: short stacking energy: -356.511 Base-Backbone interact. energy: -0.003 local terms energy: -371.147517 where: bonds (distance) C4'-P energy: -67.845 bonds (distance) P-C4' energy: -66.856 flat angles C4'-P-C4' energy: -76.836 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -114.427 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1216.939608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.939608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.432357 (E_RNA) where: Base-Base interactions energy: -855.683 where: short stacking energy: -344.084 Base-Backbone interact. energy: -0.718 local terms energy: -361.031852 where: bonds (distance) C4'-P energy: -67.635 bonds (distance) P-C4' energy: -66.036 flat angles C4'-P-C4' energy: -77.822 flat angles P-C4'-P energy: -55.639 tors. eta vs tors. theta energy: -93.899 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: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1215.832602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.832602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.974593 (E_RNA) where: Base-Base interactions energy: -850.815 where: short stacking energy: -339.414 Base-Backbone interact. energy: -0.772 local terms energy: -365.387564 where: bonds (distance) C4'-P energy: -65.788 bonds (distance) P-C4' energy: -60.823 flat angles C4'-P-C4' energy: -78.080 flat angles P-C4'-P energy: -55.648 tors. eta vs tors. theta energy: -105.050 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1163.169525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.169525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.375845 (E_RNA) where: Base-Base interactions energy: -817.799 where: short stacking energy: -347.190 Base-Backbone interact. energy: -1.771 local terms energy: -344.805729 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -72.010 flat angles C4'-P-C4' energy: -75.842 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -104.626 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1086.778413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.778413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.332038 (E_RNA) where: Base-Base interactions energy: -763.144 where: short stacking energy: -324.509 Base-Backbone interact. energy: 1.228 local terms energy: -330.416084 where: bonds (distance) C4'-P energy: -58.104 bonds (distance) P-C4' energy: -62.987 flat angles C4'-P-C4' energy: -64.539 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -98.308 Dist. restrs. and SS energy: 5.554 (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: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1081.318397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.318397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.923074 (E_RNA) where: Base-Base interactions energy: -753.094 where: short stacking energy: -326.048 Base-Backbone interact. energy: -1.494 local terms energy: -328.334363 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -64.602 flat angles P-C4'-P energy: -52.425 tors. eta vs tors. theta energy: -106.034 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -990.483602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.483602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.161185 (E_RNA) where: Base-Base interactions energy: -673.705 where: short stacking energy: -295.656 Base-Backbone interact. energy: 0.153 local terms energy: -317.608774 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -61.416 flat angles C4'-P-C4' energy: -68.667 flat angles P-C4'-P energy: -47.115 tors. eta vs tors. theta energy: -84.310 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: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -996.144613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.144613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.034256 (E_RNA) where: Base-Base interactions energy: -701.434 where: short stacking energy: -302.261 Base-Backbone interact. energy: -0.853 local terms energy: -294.746739 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -58.405 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -48.648 tors. eta vs tors. theta energy: -77.105 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: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1360.120727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.120727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.718248 (E_RNA) where: Base-Base interactions energy: -958.468 where: short stacking energy: -396.510 Base-Backbone interact. energy: -2.080 local terms energy: -400.170257 where: bonds (distance) C4'-P energy: -61.844 bonds (distance) P-C4' energy: -73.938 flat angles C4'-P-C4' energy: -88.103 flat angles P-C4'-P energy: -56.817 tors. eta vs tors. theta energy: -119.468 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1284.739513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.739513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.389476 (E_RNA) where: Base-Base interactions energy: -899.646 where: short stacking energy: -380.165 Base-Backbone interact. energy: -1.277 local terms energy: -384.466261 where: bonds (distance) C4'-P energy: -69.581 bonds (distance) P-C4' energy: -64.680 flat angles C4'-P-C4' energy: -84.500 flat angles P-C4'-P energy: -53.051 tors. eta vs tors. theta energy: -112.655 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1253.448764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.448764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.186618 (E_RNA) where: Base-Base interactions energy: -871.490 where: short stacking energy: -368.643 Base-Backbone interact. energy: -1.389 local terms energy: -382.307173 where: bonds (distance) C4'-P energy: -61.964 bonds (distance) P-C4' energy: -60.520 flat angles C4'-P-C4' energy: -83.455 flat angles P-C4'-P energy: -61.863 tors. eta vs tors. theta energy: -114.505 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: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1229.426875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.426875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.733676 (E_RNA) where: Base-Base interactions energy: -856.527 where: short stacking energy: -359.698 Base-Backbone interact. energy: 0.346 local terms energy: -374.552413 where: bonds (distance) C4'-P energy: -67.940 bonds (distance) P-C4' energy: -69.057 flat angles C4'-P-C4' energy: -67.163 flat angles P-C4'-P energy: -53.804 tors. eta vs tors. theta energy: -116.588 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: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1186.207544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.207544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.305780 (E_RNA) where: Base-Base interactions energy: -842.815 where: short stacking energy: -357.834 Base-Backbone interact. energy: 0.320 local terms energy: -344.810218 where: bonds (distance) C4'-P energy: -58.123 bonds (distance) P-C4' energy: -62.233 flat angles C4'-P-C4' energy: -75.486 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -99.853 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1102.906992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.906992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.660833 (E_RNA) where: Base-Base interactions energy: -761.973 where: short stacking energy: -317.106 Base-Backbone interact. energy: -0.257 local terms energy: -343.431486 where: bonds (distance) C4'-P energy: -64.520 bonds (distance) P-C4' energy: -66.447 flat angles C4'-P-C4' energy: -72.544 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -94.906 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1088.317574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.317574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.723463 (E_RNA) where: Base-Base interactions energy: -761.834 where: short stacking energy: -319.339 Base-Backbone interact. energy: -0.947 local terms energy: -326.942568 where: bonds (distance) C4'-P energy: -60.122 bonds (distance) P-C4' energy: -57.108 flat angles C4'-P-C4' energy: -65.567 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -99.464 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: 273 Temperature: 1.250000 Total energy: -1074.959029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.959029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.963123 (E_RNA) where: Base-Base interactions energy: -757.732 where: short stacking energy: -330.947 Base-Backbone interact. energy: -1.660 local terms energy: -316.570929 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -70.766 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -98.382 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: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1005.878253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.878253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.770426 (E_RNA) where: Base-Base interactions energy: -694.342 where: short stacking energy: -296.144 Base-Backbone interact. energy: -0.958 local terms energy: -314.470812 where: bonds (distance) C4'-P energy: -53.952 bonds (distance) P-C4' energy: -63.938 flat angles C4'-P-C4' energy: -62.376 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -93.456 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -972.810442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.810442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.996832 (E_RNA) where: Base-Base interactions energy: -684.808 where: short stacking energy: -269.631 Base-Backbone interact. energy: 1.399 local terms energy: -291.588165 where: bonds (distance) C4'-P energy: -61.194 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -73.465 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1355.291152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.291152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.018936 (E_RNA) where: Base-Base interactions energy: -972.964 where: short stacking energy: -381.311 Base-Backbone interact. energy: -2.179 local terms energy: -380.875806 where: bonds (distance) C4'-P energy: -68.349 bonds (distance) P-C4' energy: -72.744 flat angles C4'-P-C4' energy: -79.014 flat angles P-C4'-P energy: -50.872 tors. eta vs tors. theta energy: -109.897 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: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1309.992224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.992224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.413600 (E_RNA) where: Base-Base interactions energy: -905.843 where: short stacking energy: -384.469 Base-Backbone interact. energy: -0.994 local terms energy: -403.576991 where: bonds (distance) C4'-P energy: -67.584 bonds (distance) P-C4' energy: -66.123 flat angles C4'-P-C4' energy: -89.982 flat angles P-C4'-P energy: -61.425 tors. eta vs tors. theta energy: -118.463 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: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1272.675092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.675092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.238211 (E_RNA) where: Base-Base interactions energy: -887.518 where: short stacking energy: -358.138 Base-Backbone interact. energy: 0.605 local terms energy: -386.325836 where: bonds (distance) C4'-P energy: -69.514 bonds (distance) P-C4' energy: -69.249 flat angles C4'-P-C4' energy: -85.662 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -113.564 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1222.480146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.480146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.440870 (E_RNA) where: Base-Base interactions energy: -843.740 where: short stacking energy: -347.237 Base-Backbone interact. energy: -1.678 local terms energy: -378.023303 where: bonds (distance) C4'-P energy: -69.163 bonds (distance) P-C4' energy: -76.687 flat angles C4'-P-C4' energy: -75.039 flat angles P-C4'-P energy: -52.120 tors. eta vs tors. theta energy: -105.015 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1197.597294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.597294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.467705 (E_RNA) where: Base-Base interactions energy: -832.054 where: short stacking energy: -341.353 Base-Backbone interact. energy: -1.600 local terms energy: -364.814090 where: bonds (distance) C4'-P energy: -66.948 bonds (distance) P-C4' energy: -63.651 flat angles C4'-P-C4' energy: -74.560 flat angles P-C4'-P energy: -53.715 tors. eta vs tors. theta energy: -105.939 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1097.345695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.345695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.523600 (E_RNA) where: Base-Base interactions energy: -758.506 where: short stacking energy: -319.248 Base-Backbone interact. energy: -1.057 local terms energy: -338.960008 where: bonds (distance) C4'-P energy: -59.521 bonds (distance) P-C4' energy: -64.328 flat angles C4'-P-C4' energy: -71.351 flat angles P-C4'-P energy: -50.344 tors. eta vs tors. theta energy: -93.415 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1099.642572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.642572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.973518 (E_RNA) where: Base-Base interactions energy: -741.876 where: short stacking energy: -314.271 Base-Backbone interact. energy: -2.936 local terms energy: -356.160627 where: bonds (distance) C4'-P energy: -67.155 bonds (distance) P-C4' energy: -62.287 flat angles C4'-P-C4' energy: -78.259 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -105.062 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1029.527627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.527627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.994880 (E_RNA) where: Base-Base interactions energy: -694.905 where: short stacking energy: -275.473 Base-Backbone interact. energy: -1.997 local terms energy: -333.092526 where: bonds (distance) C4'-P energy: -63.022 bonds (distance) P-C4' energy: -63.253 flat angles C4'-P-C4' energy: -67.505 flat angles P-C4'-P energy: -52.828 tors. eta vs tors. theta energy: -86.484 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: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1029.381218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.381218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.524750 (E_RNA) where: Base-Base interactions energy: -698.877 where: short stacking energy: -303.675 Base-Backbone interact. energy: 1.491 local terms energy: -333.138932 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -70.160 flat angles C4'-P-C4' energy: -71.867 flat angles P-C4'-P energy: -48.891 tors. eta vs tors. theta energy: -91.626 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: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -960.616901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.616901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.633007 (E_RNA) where: Base-Base interactions energy: -675.314 where: short stacking energy: -283.388 Base-Backbone interact. energy: -0.025 local terms energy: -287.294304 where: bonds (distance) C4'-P energy: -61.335 bonds (distance) P-C4' energy: -61.984 flat angles C4'-P-C4' energy: -60.366 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -77.228 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1351.364141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.364141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.362676 (E_RNA) where: Base-Base interactions energy: -966.604 where: short stacking energy: -378.868 Base-Backbone interact. energy: 0.400 local terms energy: -386.158400 where: bonds (distance) C4'-P energy: -69.554 bonds (distance) P-C4' energy: -72.003 flat angles C4'-P-C4' energy: -86.858 flat angles P-C4'-P energy: -46.630 tors. eta vs tors. theta energy: -111.114 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1306.401702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.401702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.602464 (E_RNA) where: Base-Base interactions energy: -914.245 where: short stacking energy: -391.217 Base-Backbone interact. energy: 0.664 local terms energy: -393.021559 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -78.688 flat angles C4'-P-C4' energy: -81.666 flat angles P-C4'-P energy: -57.455 tors. eta vs tors. theta energy: -114.483 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1244.560600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.560600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.352221 (E_RNA) where: Base-Base interactions energy: -876.591 where: short stacking energy: -348.069 Base-Backbone interact. energy: -0.027 local terms energy: -368.734475 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -65.185 flat angles C4'-P-C4' energy: -76.677 flat angles P-C4'-P energy: -53.806 tors. eta vs tors. theta energy: -108.966 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1236.515719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.515719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.818584 (E_RNA) where: Base-Base interactions energy: -851.646 where: short stacking energy: -366.069 Base-Backbone interact. energy: -1.677 local terms energy: -384.495672 where: bonds (distance) C4'-P energy: -60.620 bonds (distance) P-C4' energy: -71.287 flat angles C4'-P-C4' energy: -81.077 flat angles P-C4'-P energy: -62.539 tors. eta vs tors. theta energy: -108.973 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1200.597099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.597099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.710747 (E_RNA) where: Base-Base interactions energy: -859.235 where: short stacking energy: -341.948 Base-Backbone interact. energy: -1.340 local terms energy: -341.135648 where: bonds (distance) C4'-P energy: -69.586 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -77.382 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -100.853 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1116.968644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.968644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.687998 (E_RNA) where: Base-Base interactions energy: -784.122 where: short stacking energy: -325.820 Base-Backbone interact. energy: -2.412 local terms energy: -332.154540 where: bonds (distance) C4'-P energy: -66.935 bonds (distance) P-C4' energy: -65.226 flat angles C4'-P-C4' energy: -72.670 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -88.014 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: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1055.410685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.410685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.332421 (E_RNA) where: Base-Base interactions energy: -739.053 where: short stacking energy: -308.246 Base-Backbone interact. energy: -2.310 local terms energy: -315.969992 where: bonds (distance) C4'-P energy: -71.289 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -65.942 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -92.789 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: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1005.232167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.232167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.900460 (E_RNA) where: Base-Base interactions energy: -682.801 where: short stacking energy: -283.863 Base-Backbone interact. energy: 0.922 local terms energy: -324.021854 where: bonds (distance) C4'-P energy: -59.987 bonds (distance) P-C4' energy: -62.673 flat angles C4'-P-C4' energy: -72.565 flat angles P-C4'-P energy: -43.991 tors. eta vs tors. theta energy: -84.806 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: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -988.636768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.636768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.980312 (E_RNA) where: Base-Base interactions energy: -685.614 where: short stacking energy: -284.380 Base-Backbone interact. energy: 3.541 local terms energy: -307.907614 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -61.044 flat angles C4'-P-C4' energy: -67.618 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -82.913 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: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -940.606570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.606570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.938200 (E_RNA) where: Base-Base interactions energy: -654.055 where: short stacking energy: -252.735 Base-Backbone interact. energy: -0.674 local terms energy: -287.208472 where: bonds (distance) C4'-P energy: -58.283 bonds (distance) P-C4' energy: -58.245 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -64.111 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1334.116618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.116618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.851091 (E_RNA) where: Base-Base interactions energy: -949.786 where: short stacking energy: -391.028 Base-Backbone interact. energy: -2.678 local terms energy: -382.387031 where: bonds (distance) C4'-P energy: -68.366 bonds (distance) P-C4' energy: -69.733 flat angles C4'-P-C4' energy: -83.108 flat angles P-C4'-P energy: -50.610 tors. eta vs tors. theta energy: -110.571 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: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1308.660300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.660300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.615318 (E_RNA) where: Base-Base interactions energy: -917.404 where: short stacking energy: -398.756 Base-Backbone interact. energy: -1.500 local terms energy: -390.711286 where: bonds (distance) C4'-P energy: -63.225 bonds (distance) P-C4' energy: -69.998 flat angles C4'-P-C4' energy: -84.061 flat angles P-C4'-P energy: -55.005 tors. eta vs tors. theta energy: -118.423 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: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1252.532029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.532029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.745493 (E_RNA) where: Base-Base interactions energy: -874.964 where: short stacking energy: -366.035 Base-Backbone interact. energy: -1.778 local terms energy: -377.003413 where: bonds (distance) C4'-P energy: -68.395 bonds (distance) P-C4' energy: -79.688 flat angles C4'-P-C4' energy: -74.971 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -109.416 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: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1247.830992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.830992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.161582 (E_RNA) where: Base-Base interactions energy: -886.643 where: short stacking energy: -361.175 Base-Backbone interact. energy: -0.189 local terms energy: -362.329612 where: bonds (distance) C4'-P energy: -63.238 bonds (distance) P-C4' energy: -68.735 flat angles C4'-P-C4' energy: -77.966 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -105.581 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: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1212.850998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.850998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.441448 (E_RNA) where: Base-Base interactions energy: -847.118 where: short stacking energy: -347.522 Base-Backbone interact. energy: -2.822 local terms energy: -363.500834 where: bonds (distance) C4'-P energy: -72.937 bonds (distance) P-C4' energy: -69.879 flat angles C4'-P-C4' energy: -76.846 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -102.586 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1150.805654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.805654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.956017 (E_RNA) where: Base-Base interactions energy: -818.710 where: short stacking energy: -350.406 Base-Backbone interact. energy: -0.152 local terms energy: -333.093870 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -69.932 flat angles P-C4'-P energy: -49.399 tors. eta vs tors. theta energy: -102.083 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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1086.797873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.797873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.162706 (E_RNA) where: Base-Base interactions energy: -780.105 where: short stacking energy: -334.318 Base-Backbone interact. energy: -0.513 local terms energy: -307.543864 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -59.167 flat angles C4'-P-C4' energy: -66.084 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -90.868 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: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1012.025541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.025541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.705496 (E_RNA) where: Base-Base interactions energy: -704.442 where: short stacking energy: -280.913 Base-Backbone interact. energy: -1.562 local terms energy: -306.701019 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -62.110 flat angles C4'-P-C4' energy: -67.522 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -84.332 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -985.056035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.056035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.732290 (E_RNA) where: Base-Base interactions energy: -673.652 where: short stacking energy: -279.486 Base-Backbone interact. energy: -0.185 local terms energy: -312.895730 where: bonds (distance) C4'-P energy: -64.106 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -49.995 tors. eta vs tors. theta energy: -91.065 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: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -934.470147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.470147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.646683 (E_RNA) where: Base-Base interactions energy: -645.320 where: short stacking energy: -255.568 Base-Backbone interact. energy: 0.749 local terms energy: -291.075800 where: bonds (distance) C4'-P energy: -56.439 bonds (distance) P-C4' energy: -64.070 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -67.111 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1332.151868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.151868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.059457 (E_RNA) where: Base-Base interactions energy: -936.392 where: short stacking energy: -392.395 Base-Backbone interact. energy: -1.387 local terms energy: -395.280650 where: bonds (distance) C4'-P energy: -68.865 bonds (distance) P-C4' energy: -70.867 flat angles C4'-P-C4' energy: -81.792 flat angles P-C4'-P energy: -55.270 tors. eta vs tors. theta energy: -118.487 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: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1289.670043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.670043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.672243 (E_RNA) where: Base-Base interactions energy: -887.862 where: short stacking energy: -373.695 Base-Backbone interact. energy: -0.401 local terms energy: -402.408797 where: bonds (distance) C4'-P energy: -73.384 bonds (distance) P-C4' energy: -77.522 flat angles C4'-P-C4' energy: -83.248 flat angles P-C4'-P energy: -54.783 tors. eta vs tors. theta energy: -113.472 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: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1282.537596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.537596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.190214 (E_RNA) where: Base-Base interactions energy: -907.519 where: short stacking energy: -386.641 Base-Backbone interact. energy: -0.874 local terms energy: -374.797636 where: bonds (distance) C4'-P energy: -65.675 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -82.836 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -117.815 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1240.805491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.805491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.889204 (E_RNA) where: Base-Base interactions energy: -873.428 where: short stacking energy: -357.134 Base-Backbone interact. energy: -1.703 local terms energy: -366.758611 where: bonds (distance) C4'-P energy: -74.572 bonds (distance) P-C4' energy: -58.553 flat angles C4'-P-C4' energy: -83.175 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -103.415 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1190.752105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.752105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.536766 (E_RNA) where: Base-Base interactions energy: -829.026 where: short stacking energy: -359.398 Base-Backbone interact. energy: -0.564 local terms energy: -361.947259 where: bonds (distance) C4'-P energy: -67.547 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -80.901 flat angles P-C4'-P energy: -51.159 tors. eta vs tors. theta energy: -107.535 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1148.870876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.870876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.935943 (E_RNA) where: Base-Base interactions energy: -799.028 where: short stacking energy: -333.388 Base-Backbone interact. energy: 0.862 local terms energy: -351.769285 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -61.008 flat angles C4'-P-C4' energy: -71.678 flat angles P-C4'-P energy: -60.734 tors. eta vs tors. theta energy: -96.013 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: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1087.810778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.810778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.406113 (E_RNA) where: Base-Base interactions energy: -755.854 where: short stacking energy: -309.832 Base-Backbone interact. energy: -1.159 local terms energy: -332.393177 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -75.704 flat angles C4'-P-C4' energy: -72.055 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: -85.218 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1049.739136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.739136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.093387 (E_RNA) where: Base-Base interactions energy: -729.684 where: short stacking energy: -301.175 Base-Backbone interact. energy: -0.384 local terms energy: -321.025250 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -58.394 flat angles C4'-P-C4' energy: -70.433 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -91.800 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -989.824749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.824749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.382530 (E_RNA) where: Base-Base interactions energy: -667.507 where: short stacking energy: -297.964 Base-Backbone interact. energy: -1.644 local terms energy: -322.231162 where: bonds (distance) C4'-P energy: -59.862 bonds (distance) P-C4' energy: -66.878 flat angles C4'-P-C4' energy: -71.464 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -89.776 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: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -927.854951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.854951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.322672 (E_RNA) where: Base-Base interactions energy: -637.849 where: short stacking energy: -271.428 Base-Backbone interact. energy: -1.556 local terms energy: -289.917300 where: bonds (distance) C4'-P energy: -56.647 bonds (distance) P-C4' energy: -60.157 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -72.306 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: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1332.379966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.379966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.082370 (E_RNA) where: Base-Base interactions energy: -943.507 where: short stacking energy: -387.449 Base-Backbone interact. energy: -2.765 local terms energy: -386.810994 where: bonds (distance) C4'-P energy: -70.496 bonds (distance) P-C4' energy: -72.622 flat angles C4'-P-C4' energy: -80.003 flat angles P-C4'-P energy: -50.161 tors. eta vs tors. theta energy: -113.529 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1312.848042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.848042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.683974 (E_RNA) where: Base-Base interactions energy: -924.711 where: short stacking energy: -387.732 Base-Backbone interact. energy: 0.010 local terms energy: -388.983523 where: bonds (distance) C4'-P energy: -64.895 bonds (distance) P-C4' energy: -71.090 flat angles C4'-P-C4' energy: -82.987 flat angles P-C4'-P energy: -59.195 tors. eta vs tors. theta energy: -110.817 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1282.002763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.002763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.198159 (E_RNA) where: Base-Base interactions energy: -905.443 where: short stacking energy: -369.817 Base-Backbone interact. energy: -2.146 local terms energy: -375.609457 where: bonds (distance) C4'-P energy: -56.741 bonds (distance) P-C4' energy: -80.773 flat angles C4'-P-C4' energy: -84.307 flat angles P-C4'-P energy: -47.288 tors. eta vs tors. theta energy: -106.501 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1247.171167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.171167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.492563 (E_RNA) where: Base-Base interactions energy: -867.833 where: short stacking energy: -364.651 Base-Backbone interact. energy: -1.454 local terms energy: -381.205350 where: bonds (distance) C4'-P energy: -62.572 bonds (distance) P-C4' energy: -68.931 flat angles C4'-P-C4' energy: -79.462 flat angles P-C4'-P energy: -51.006 tors. eta vs tors. theta energy: -119.234 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1191.464565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.464565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.859172 (E_RNA) where: Base-Base interactions energy: -841.685 where: short stacking energy: -346.531 Base-Backbone interact. energy: -1.777 local terms energy: -349.397291 where: bonds (distance) C4'-P energy: -64.951 bonds (distance) P-C4' energy: -66.322 flat angles C4'-P-C4' energy: -69.557 flat angles P-C4'-P energy: -57.642 tors. eta vs tors. theta energy: -90.926 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1167.258273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.258273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.921486 (E_RNA) where: Base-Base interactions energy: -809.505 where: short stacking energy: -342.186 Base-Backbone interact. energy: -1.522 local terms energy: -356.894713 where: bonds (distance) C4'-P energy: -64.076 bonds (distance) P-C4' energy: -67.165 flat angles C4'-P-C4' energy: -75.755 flat angles P-C4'-P energy: -49.897 tors. eta vs tors. theta energy: -100.002 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1065.351148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.351148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.985437 (E_RNA) where: Base-Base interactions energy: -739.919 where: short stacking energy: -306.748 Base-Backbone interact. energy: -0.732 local terms energy: -325.334353 where: bonds (distance) C4'-P energy: -60.522 bonds (distance) P-C4' energy: -63.909 flat angles C4'-P-C4' energy: -65.248 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -94.834 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1042.026451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.026451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.071968 (E_RNA) where: Base-Base interactions energy: -708.735 where: short stacking energy: -296.799 Base-Backbone interact. energy: -0.664 local terms energy: -333.673370 where: bonds (distance) C4'-P energy: -61.792 bonds (distance) P-C4' energy: -67.276 flat angles C4'-P-C4' energy: -73.627 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -88.031 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: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -935.589342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.589342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.627554 (E_RNA) where: Base-Base interactions energy: -666.875 where: short stacking energy: -271.738 Base-Backbone interact. energy: 0.682 local terms energy: -273.434214 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -65.929 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -64.697 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -989.537795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.537795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.204592 (E_RNA) where: Base-Base interactions energy: -715.572 where: short stacking energy: -296.041 Base-Backbone interact. energy: -2.118 local terms energy: -273.515091 where: bonds (distance) C4'-P energy: -58.339 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -80.492 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1339.717704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.717704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.295237 (E_RNA) where: Base-Base interactions energy: -940.875 where: short stacking energy: -394.789 Base-Backbone interact. energy: -1.552 local terms energy: -399.868044 where: bonds (distance) C4'-P energy: -68.184 bonds (distance) P-C4' energy: -80.152 flat angles C4'-P-C4' energy: -82.512 flat angles P-C4'-P energy: -53.537 tors. eta vs tors. theta energy: -115.485 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: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1275.171062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.171062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.659849 (E_RNA) where: Base-Base interactions energy: -892.755 where: short stacking energy: -362.817 Base-Backbone interact. energy: -0.731 local terms energy: -382.173854 where: bonds (distance) C4'-P energy: -58.020 bonds (distance) P-C4' energy: -76.666 flat angles C4'-P-C4' energy: -77.054 flat angles P-C4'-P energy: -59.444 tors. eta vs tors. theta energy: -110.990 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1268.374299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.374299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.353484 (E_RNA) where: Base-Base interactions energy: -895.949 where: short stacking energy: -379.412 Base-Backbone interact. energy: -0.474 local terms energy: -372.930693 where: bonds (distance) C4'-P energy: -64.541 bonds (distance) P-C4' energy: -63.232 flat angles C4'-P-C4' energy: -80.906 flat angles P-C4'-P energy: -48.925 tors. eta vs tors. theta energy: -115.326 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: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1261.151809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.151809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.920601 (E_RNA) where: Base-Base interactions energy: -884.104 where: short stacking energy: -362.919 Base-Backbone interact. energy: -0.363 local terms energy: -378.453538 where: bonds (distance) C4'-P energy: -69.611 bonds (distance) P-C4' energy: -69.868 flat angles C4'-P-C4' energy: -76.097 flat angles P-C4'-P energy: -50.934 tors. eta vs tors. theta energy: -111.943 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: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1183.226012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.226012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.223651 (E_RNA) where: Base-Base interactions energy: -836.503 where: short stacking energy: -348.400 Base-Backbone interact. energy: -1.291 local terms energy: -346.430159 where: bonds (distance) C4'-P energy: -58.816 bonds (distance) P-C4' energy: -67.564 flat angles C4'-P-C4' energy: -74.609 flat angles P-C4'-P energy: -46.634 tors. eta vs tors. theta energy: -98.807 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1179.911995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.911995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.653120 (E_RNA) where: Base-Base interactions energy: -820.249 where: short stacking energy: -353.074 Base-Backbone interact. energy: -1.327 local terms energy: -359.077125 where: bonds (distance) C4'-P energy: -65.187 bonds (distance) P-C4' energy: -66.008 flat angles C4'-P-C4' energy: -78.262 flat angles P-C4'-P energy: -45.324 tors. eta vs tors. theta energy: -104.295 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1080.674774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.674774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.560043 (E_RNA) where: Base-Base interactions energy: -784.447 where: short stacking energy: -317.424 Base-Backbone interact. energy: -0.382 local terms energy: -297.730961 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -71.412 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -84.773 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: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1006.645584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.645584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.740822 (E_RNA) where: Base-Base interactions energy: -714.904 where: short stacking energy: -287.820 Base-Backbone interact. energy: -0.466 local terms energy: -292.370275 where: bonds (distance) C4'-P energy: -66.569 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -55.830 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -76.735 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: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1004.374102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.374102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.448242 (E_RNA) where: Base-Base interactions energy: -692.633 where: short stacking energy: -309.450 Base-Backbone interact. energy: -1.471 local terms energy: -314.344050 where: bonds (distance) C4'-P energy: -59.398 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -66.373 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -94.986 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -982.632514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.632514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.818846 (E_RNA) where: Base-Base interactions energy: -679.424 where: short stacking energy: -285.652 Base-Backbone interact. energy: -2.419 local terms energy: -301.975849 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -67.591 flat angles P-C4'-P energy: -47.716 tors. eta vs tors. theta energy: -77.187 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: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1337.466767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.466767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.120826 (E_RNA) where: Base-Base interactions energy: -931.394 where: short stacking energy: -395.870 Base-Backbone interact. energy: -1.492 local terms energy: -405.234385 where: bonds (distance) C4'-P energy: -70.927 bonds (distance) P-C4' energy: -77.670 flat angles C4'-P-C4' energy: -79.546 flat angles P-C4'-P energy: -58.872 tors. eta vs tors. theta energy: -118.219 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: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1277.665253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.665253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.333992 (E_RNA) where: Base-Base interactions energy: -876.207 where: short stacking energy: -368.717 Base-Backbone interact. energy: -1.362 local terms energy: -400.765068 where: bonds (distance) C4'-P energy: -79.269 bonds (distance) P-C4' energy: -68.690 flat angles C4'-P-C4' energy: -76.922 flat angles P-C4'-P energy: -65.028 tors. eta vs tors. theta energy: -110.855 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1257.802617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.802617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.966695 (E_RNA) where: Base-Base interactions energy: -892.930 where: short stacking energy: -360.726 Base-Backbone interact. energy: -2.174 local terms energy: -363.862202 where: bonds (distance) C4'-P energy: -63.812 bonds (distance) P-C4' energy: -67.531 flat angles C4'-P-C4' energy: -69.687 flat angles P-C4'-P energy: -51.636 tors. eta vs tors. theta energy: -111.195 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1229.117327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.117327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.441152 (E_RNA) where: Base-Base interactions energy: -862.929 where: short stacking energy: -362.936 Base-Backbone interact. energy: -1.295 local terms energy: -366.217255 where: bonds (distance) C4'-P energy: -65.244 bonds (distance) P-C4' energy: -68.460 flat angles C4'-P-C4' energy: -76.347 flat angles P-C4'-P energy: -48.566 tors. eta vs tors. theta energy: -107.600 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: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1178.966448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.966448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.267561 (E_RNA) where: Base-Base interactions energy: -813.191 where: short stacking energy: -352.115 Base-Backbone interact. energy: -0.778 local terms energy: -365.298512 where: bonds (distance) C4'-P energy: -64.690 bonds (distance) P-C4' energy: -68.059 flat angles C4'-P-C4' energy: -72.290 flat angles P-C4'-P energy: -53.593 tors. eta vs tors. theta energy: -106.666 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1164.278613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.278613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.043542 (E_RNA) where: Base-Base interactions energy: -819.621 where: short stacking energy: -324.717 Base-Backbone interact. energy: -1.078 local terms energy: -344.344108 where: bonds (distance) C4'-P energy: -61.720 bonds (distance) P-C4' energy: -67.195 flat angles C4'-P-C4' energy: -77.510 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -92.990 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1037.866516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.866516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.466955 (E_RNA) where: Base-Base interactions energy: -725.586 where: short stacking energy: -320.770 Base-Backbone interact. energy: -1.012 local terms energy: -311.869058 where: bonds (distance) C4'-P energy: -62.843 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -65.871 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -85.192 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: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1046.324727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.324727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.081068 (E_RNA) where: Base-Base interactions energy: -729.739 where: short stacking energy: -309.618 Base-Backbone interact. energy: -0.838 local terms energy: -316.503583 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -69.910 flat angles P-C4'-P energy: -49.478 tors. eta vs tors. theta energy: -93.331 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: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -972.664634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.664634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.576286 (E_RNA) where: Base-Base interactions energy: -650.559 where: short stacking energy: -281.338 Base-Backbone interact. energy: -1.161 local terms energy: -322.856104 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -77.114 flat angles C4'-P-C4' energy: -71.292 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -81.033 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -982.259789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.259789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.532739 (E_RNA) where: Base-Base interactions energy: -656.231 where: short stacking energy: -286.868 Base-Backbone interact. energy: -0.910 local terms energy: -327.391808 where: bonds (distance) C4'-P energy: -57.608 bonds (distance) P-C4' energy: -71.881 flat angles C4'-P-C4' energy: -72.099 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -82.081 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1359.319219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.319219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.182015 (E_RNA) where: Base-Base interactions energy: -953.573 where: short stacking energy: -389.356 Base-Backbone interact. energy: -1.065 local terms energy: -405.543708 where: bonds (distance) C4'-P energy: -78.716 bonds (distance) P-C4' energy: -75.708 flat angles C4'-P-C4' energy: -80.103 flat angles P-C4'-P energy: -57.932 tors. eta vs tors. theta energy: -113.085 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1292.063802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.063802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.162935 (E_RNA) where: Base-Base interactions energy: -908.662 where: short stacking energy: -373.847 Base-Backbone interact. energy: -1.259 local terms energy: -383.241458 where: bonds (distance) C4'-P energy: -66.336 bonds (distance) P-C4' energy: -77.126 flat angles C4'-P-C4' energy: -79.849 flat angles P-C4'-P energy: -49.997 tors. eta vs tors. theta energy: -109.933 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1244.197766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.197766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.765329 (E_RNA) where: Base-Base interactions energy: -861.365 where: short stacking energy: -359.888 Base-Backbone interact. energy: -0.752 local terms energy: -382.647539 where: bonds (distance) C4'-P energy: -69.292 bonds (distance) P-C4' energy: -70.225 flat angles C4'-P-C4' energy: -75.642 flat angles P-C4'-P energy: -56.904 tors. eta vs tors. theta energy: -110.584 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1247.013162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.013162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.447675 (E_RNA) where: Base-Base interactions energy: -883.595 where: short stacking energy: -349.563 Base-Backbone interact. energy: -0.241 local terms energy: -363.611778 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -66.255 flat angles C4'-P-C4' energy: -79.950 flat angles P-C4'-P energy: -54.103 tors. eta vs tors. theta energy: -109.479 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1213.082696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.082696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.514212 (E_RNA) where: Base-Base interactions energy: -837.408 where: short stacking energy: -365.662 Base-Backbone interact. energy: -0.851 local terms energy: -375.255048 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -71.812 flat angles C4'-P-C4' energy: -74.596 flat angles P-C4'-P energy: -54.846 tors. eta vs tors. theta energy: -120.679 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1136.398169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.398169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.750948 (E_RNA) where: Base-Base interactions energy: -796.864 where: short stacking energy: -319.291 Base-Backbone interact. energy: -1.489 local terms energy: -339.397840 where: bonds (distance) C4'-P energy: -57.259 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -80.197 flat angles P-C4'-P energy: -49.533 tors. eta vs tors. theta energy: -92.718 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: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1054.389978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.389978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.851445 (E_RNA) where: Base-Base interactions energy: -743.956 where: short stacking energy: -325.956 Base-Backbone interact. energy: -1.123 local terms energy: -310.771952 where: bonds (distance) C4'-P energy: -63.854 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -87.139 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: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1010.590131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.590131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.669464 (E_RNA) where: Base-Base interactions energy: -698.831 where: short stacking energy: -270.722 Base-Backbone interact. energy: -1.008 local terms energy: -311.830118 where: bonds (distance) C4'-P energy: -62.281 bonds (distance) P-C4' energy: -68.456 flat angles C4'-P-C4' energy: -61.320 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -72.663 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1052.605958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.605958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.201370 (E_RNA) where: Base-Base interactions energy: -738.398 where: short stacking energy: -317.264 Base-Backbone interact. energy: -0.628 local terms energy: -316.174909 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -48.236 tors. eta vs tors. theta energy: -99.571 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: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -995.232577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.232577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.806840 (E_RNA) where: Base-Base interactions energy: -715.327 where: short stacking energy: -298.488 Base-Backbone interact. energy: -2.491 local terms energy: -278.989563 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -66.649 flat angles P-C4'-P energy: -49.074 tors. eta vs tors. theta energy: -78.836 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: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1345.085749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.085749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.287949 (E_RNA) where: Base-Base interactions energy: -959.059 where: short stacking energy: -392.785 Base-Backbone interact. energy: -1.945 local terms energy: -387.284086 where: bonds (distance) C4'-P energy: -60.936 bonds (distance) P-C4' energy: -72.213 flat angles C4'-P-C4' energy: -81.185 flat angles P-C4'-P energy: -56.971 tors. eta vs tors. theta energy: -115.978 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: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1278.738179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.738179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.233232 (E_RNA) where: Base-Base interactions energy: -873.699 where: short stacking energy: -360.973 Base-Backbone interact. energy: -1.502 local terms energy: -404.032579 where: bonds (distance) C4'-P energy: -74.837 bonds (distance) P-C4' energy: -82.154 flat angles C4'-P-C4' energy: -76.533 flat angles P-C4'-P energy: -59.974 tors. eta vs tors. theta energy: -110.535 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1247.670863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.670863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.372382 (E_RNA) where: Base-Base interactions energy: -873.256 where: short stacking energy: -368.442 Base-Backbone interact. energy: -0.785 local terms energy: -374.332095 where: bonds (distance) C4'-P energy: -69.460 bonds (distance) P-C4' energy: -73.257 flat angles C4'-P-C4' energy: -77.957 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -115.503 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1257.014882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.014882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.702880 (E_RNA) where: Base-Base interactions energy: -878.720 where: short stacking energy: -371.252 Base-Backbone interact. energy: -1.219 local terms energy: -377.763248 where: bonds (distance) C4'-P energy: -61.511 bonds (distance) P-C4' energy: -67.718 flat angles C4'-P-C4' energy: -79.119 flat angles P-C4'-P energy: -53.340 tors. eta vs tors. theta energy: -116.074 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1203.768715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.768715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.893804 (E_RNA) where: Base-Base interactions energy: -867.566 where: short stacking energy: -352.346 Base-Backbone interact. energy: 0.876 local terms energy: -338.204325 where: bonds (distance) C4'-P energy: -61.300 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -76.569 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -106.216 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: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1123.831906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.831906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.511883 (E_RNA) where: Base-Base interactions energy: -780.632 where: short stacking energy: -323.171 Base-Backbone interact. energy: -1.134 local terms energy: -342.745625 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -62.640 flat angles C4'-P-C4' energy: -77.405 flat angles P-C4'-P energy: -48.922 tors. eta vs tors. theta energy: -96.336 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1068.128527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.128527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.750880 (E_RNA) where: Base-Base interactions energy: -747.393 where: short stacking energy: -328.314 Base-Backbone interact. energy: -0.201 local terms energy: -322.156532 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -68.382 flat angles C4'-P-C4' energy: -71.309 flat angles P-C4'-P energy: -46.524 tors. eta vs tors. theta energy: -90.049 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: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1041.286556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.286556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.033696 (E_RNA) where: Base-Base interactions energy: -713.930 where: short stacking energy: -298.181 Base-Backbone interact. energy: -0.317 local terms energy: -327.786824 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -62.210 flat angles C4'-P-C4' energy: -74.270 flat angles P-C4'-P energy: -45.804 tors. eta vs tors. theta energy: -93.501 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: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1005.040073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.040073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.028467 (E_RNA) where: Base-Base interactions energy: -699.700 where: short stacking energy: -310.553 Base-Backbone interact. energy: -0.161 local terms energy: -306.168017 where: bonds (distance) C4'-P energy: -64.230 bonds (distance) P-C4' energy: -53.564 flat angles C4'-P-C4' energy: -59.954 flat angles P-C4'-P energy: -45.748 tors. eta vs tors. theta energy: -82.672 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -970.191155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.191155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.499615 (E_RNA) where: Base-Base interactions energy: -664.704 where: short stacking energy: -272.715 Base-Backbone interact. energy: -1.088 local terms energy: -305.707118 where: bonds (distance) C4'-P energy: -69.043 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -64.996 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -84.799 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: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1356.082828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.082828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.540280 (E_RNA) where: Base-Base interactions energy: -959.065 where: short stacking energy: -382.306 Base-Backbone interact. energy: -1.842 local terms energy: -395.633487 where: bonds (distance) C4'-P energy: -75.161 bonds (distance) P-C4' energy: -66.614 flat angles C4'-P-C4' energy: -80.706 flat angles P-C4'-P energy: -56.002 tors. eta vs tors. theta energy: -117.150 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1282.243103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.243103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.832304 (E_RNA) where: Base-Base interactions energy: -885.817 where: short stacking energy: -369.836 Base-Backbone interact. energy: -0.446 local terms energy: -396.569769 where: bonds (distance) C4'-P energy: -70.733 bonds (distance) P-C4' energy: -71.198 flat angles C4'-P-C4' energy: -82.060 flat angles P-C4'-P energy: -55.324 tors. eta vs tors. theta energy: -117.255 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1236.304323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.304323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.015063 (E_RNA) where: Base-Base interactions energy: -854.431 where: short stacking energy: -371.507 Base-Backbone interact. energy: 1.057 local terms energy: -383.641132 where: bonds (distance) C4'-P energy: -68.833 bonds (distance) P-C4' energy: -66.916 flat angles C4'-P-C4' energy: -79.553 flat angles P-C4'-P energy: -55.061 tors. eta vs tors. theta energy: -113.278 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: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1257.526004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.526004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.556345 (E_RNA) where: Base-Base interactions energy: -880.884 where: short stacking energy: -372.307 Base-Backbone interact. energy: -0.800 local terms energy: -376.872681 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -63.166 flat angles C4'-P-C4' energy: -83.328 flat angles P-C4'-P energy: -57.017 tors. eta vs tors. theta energy: -114.888 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1188.225269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.225269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.220116 (E_RNA) where: Base-Base interactions energy: -822.910 where: short stacking energy: -356.521 Base-Backbone interact. energy: -1.549 local terms energy: -364.761139 where: bonds (distance) C4'-P energy: -66.103 bonds (distance) P-C4' energy: -60.151 flat angles C4'-P-C4' energy: -69.040 flat angles P-C4'-P energy: -58.987 tors. eta vs tors. theta energy: -110.481 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: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1120.451268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.451268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.498123 (E_RNA) where: Base-Base interactions energy: -800.187 where: short stacking energy: -340.341 Base-Backbone interact. energy: -1.626 local terms energy: -319.684810 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -70.765 flat angles P-C4'-P energy: -51.622 tors. eta vs tors. theta energy: -103.696 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: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1036.679680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.679680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.936519 (E_RNA) where: Base-Base interactions energy: -714.123 where: short stacking energy: -292.784 Base-Backbone interact. energy: 1.300 local terms energy: -325.113837 where: bonds (distance) C4'-P energy: -61.072 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -71.343 flat angles P-C4'-P energy: -53.003 tors. eta vs tors. theta energy: -80.139 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: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1043.724992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.724992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.025785 (E_RNA) where: Base-Base interactions energy: -722.031 where: short stacking energy: -314.310 Base-Backbone interact. energy: -0.083 local terms energy: -322.911419 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -62.682 flat angles C4'-P-C4' energy: -66.875 flat angles P-C4'-P energy: -50.161 tors. eta vs tors. theta energy: -87.754 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: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1027.541760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.541760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.550452 (E_RNA) where: Base-Base interactions energy: -702.331 where: short stacking energy: -300.758 Base-Backbone interact. energy: 0.083 local terms energy: -326.303133 where: bonds (distance) C4'-P energy: -55.305 bonds (distance) P-C4' energy: -64.217 flat angles C4'-P-C4' energy: -71.022 flat angles P-C4'-P energy: -49.894 tors. eta vs tors. theta energy: -85.865 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -991.948699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.948699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.314423 (E_RNA) where: Base-Base interactions energy: -667.137 where: short stacking energy: -292.695 Base-Backbone interact. energy: -2.243 local terms energy: -323.933814 where: bonds (distance) C4'-P energy: -58.106 bonds (distance) P-C4' energy: -72.892 flat angles C4'-P-C4' energy: -75.856 flat angles P-C4'-P energy: -43.956 tors. eta vs tors. theta energy: -73.124 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: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1354.350091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.350091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.765037 (E_RNA) where: Base-Base interactions energy: -945.357 where: short stacking energy: -389.968 Base-Backbone interact. energy: -1.291 local terms energy: -409.116496 where: bonds (distance) C4'-P energy: -72.975 bonds (distance) P-C4' energy: -74.321 flat angles C4'-P-C4' energy: -81.602 flat angles P-C4'-P energy: -63.747 tors. eta vs tors. theta energy: -116.471 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1295.958160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.958160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.274916 (E_RNA) where: Base-Base interactions energy: -911.599 where: short stacking energy: -379.191 Base-Backbone interact. energy: -1.023 local terms energy: -383.652529 where: bonds (distance) C4'-P energy: -66.420 bonds (distance) P-C4' energy: -63.623 flat angles C4'-P-C4' energy: -85.733 flat angles P-C4'-P energy: -57.463 tors. eta vs tors. theta energy: -110.414 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: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1293.799436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.799436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.262061 (E_RNA) where: Base-Base interactions energy: -918.748 where: short stacking energy: -394.240 Base-Backbone interact. energy: 0.672 local terms energy: -377.187037 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -70.016 flat angles C4'-P-C4' energy: -75.103 flat angles P-C4'-P energy: -56.051 tors. eta vs tors. theta energy: -122.068 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1182.633069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.633069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.027353 (E_RNA) where: Base-Base interactions energy: -833.008 where: short stacking energy: -360.111 Base-Backbone interact. energy: 0.966 local terms energy: -350.984735 where: bonds (distance) C4'-P energy: -64.391 bonds (distance) P-C4' energy: -62.640 flat angles C4'-P-C4' energy: -66.099 flat angles P-C4'-P energy: -49.778 tors. eta vs tors. theta energy: -108.076 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: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1178.921293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.921293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.038532 (E_RNA) where: Base-Base interactions energy: -819.449 where: short stacking energy: -354.487 Base-Backbone interact. energy: 0.047 local terms energy: -360.636879 where: bonds (distance) C4'-P energy: -59.553 bonds (distance) P-C4' energy: -61.511 flat angles C4'-P-C4' energy: -85.154 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -107.794 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: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1147.431776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.431776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.970876 (E_RNA) where: Base-Base interactions energy: -789.940 where: short stacking energy: -324.073 Base-Backbone interact. energy: -2.001 local terms energy: -356.030023 where: bonds (distance) C4'-P energy: -61.840 bonds (distance) P-C4' energy: -67.567 flat angles C4'-P-C4' energy: -79.946 flat angles P-C4'-P energy: -50.851 tors. eta vs tors. theta energy: -95.827 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1014.678659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.678659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.927541 (E_RNA) where: Base-Base interactions energy: -678.063 where: short stacking energy: -281.500 Base-Backbone interact. energy: 1.555 local terms energy: -339.419240 where: bonds (distance) C4'-P energy: -65.418 bonds (distance) P-C4' energy: -68.661 flat angles C4'-P-C4' energy: -78.813 flat angles P-C4'-P energy: -50.579 tors. eta vs tors. theta energy: -75.948 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1059.438332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.438332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.194100 (E_RNA) where: Base-Base interactions energy: -752.032 where: short stacking energy: -310.147 Base-Backbone interact. energy: -1.118 local terms energy: -308.044058 where: bonds (distance) C4'-P energy: -52.871 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -67.483 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -97.403 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: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1019.587450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.587450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.928266 (E_RNA) where: Base-Base interactions energy: -689.247 where: short stacking energy: -289.006 Base-Backbone interact. energy: 2.181 local terms energy: -333.863144 where: bonds (distance) C4'-P energy: -64.604 bonds (distance) P-C4' energy: -61.701 flat angles C4'-P-C4' energy: -77.237 flat angles P-C4'-P energy: -45.127 tors. eta vs tors. theta energy: -85.193 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: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1009.522288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.522288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.750997 (E_RNA) where: Base-Base interactions energy: -733.403 where: short stacking energy: -300.487 Base-Backbone interact. energy: 1.120 local terms energy: -278.467457 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -63.317 flat angles P-C4'-P energy: -44.991 tors. eta vs tors. theta energy: -81.347 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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1328.831728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.831728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.885528 (E_RNA) where: Base-Base interactions energy: -945.934 where: short stacking energy: -388.504 Base-Backbone interact. energy: -1.779 local terms energy: -382.172196 where: bonds (distance) C4'-P energy: -62.468 bonds (distance) P-C4' energy: -69.219 flat angles C4'-P-C4' energy: -80.348 flat angles P-C4'-P energy: -53.638 tors. eta vs tors. theta energy: -116.500 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1317.128044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.128044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.175069 (E_RNA) where: Base-Base interactions energy: -906.032 where: short stacking energy: -391.934 Base-Backbone interact. energy: -2.074 local terms energy: -410.069202 where: bonds (distance) C4'-P energy: -69.296 bonds (distance) P-C4' energy: -74.244 flat angles C4'-P-C4' energy: -76.282 flat angles P-C4'-P energy: -65.815 tors. eta vs tors. theta energy: -124.432 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: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1278.548004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.548004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.382701 (E_RNA) where: Base-Base interactions energy: -893.426 where: short stacking energy: -373.422 Base-Backbone interact. energy: -0.773 local terms energy: -385.184481 where: bonds (distance) C4'-P energy: -68.341 bonds (distance) P-C4' energy: -65.268 flat angles C4'-P-C4' energy: -86.482 flat angles P-C4'-P energy: -53.525 tors. eta vs tors. theta energy: -111.569 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: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1200.535304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.535304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.214170 (E_RNA) where: Base-Base interactions energy: -840.208 where: short stacking energy: -363.486 Base-Backbone interact. energy: -1.047 local terms energy: -359.959042 where: bonds (distance) C4'-P energy: -60.553 bonds (distance) P-C4' energy: -60.200 flat angles C4'-P-C4' energy: -83.155 flat angles P-C4'-P energy: -50.535 tors. eta vs tors. theta energy: -105.516 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1164.671136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.671136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.060341 (E_RNA) where: Base-Base interactions energy: -823.590 where: short stacking energy: -369.526 Base-Backbone interact. energy: 0.010 local terms energy: -342.480707 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -78.685 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -107.321 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: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1144.505245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.505245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.223207 (E_RNA) where: Base-Base interactions energy: -807.532 where: short stacking energy: -344.644 Base-Backbone interact. energy: 1.195 local terms energy: -338.886426 where: bonds (distance) C4'-P energy: -66.961 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -73.931 flat angles P-C4'-P energy: -45.778 tors. eta vs tors. theta energy: -106.477 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1011.085464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.085464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.421889 (E_RNA) where: Base-Base interactions energy: -691.948 where: short stacking energy: -285.494 Base-Backbone interact. energy: 0.240 local terms energy: -320.714119 where: bonds (distance) C4'-P energy: -63.002 bonds (distance) P-C4' energy: -68.647 flat angles C4'-P-C4' energy: -69.738 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -75.291 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1080.556906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.556906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.397454 (E_RNA) where: Base-Base interactions energy: -729.880 where: short stacking energy: -303.824 Base-Backbone interact. energy: -1.093 local terms energy: -351.424407 where: bonds (distance) C4'-P energy: -54.475 bonds (distance) P-C4' energy: -72.865 flat angles C4'-P-C4' energy: -75.230 flat angles P-C4'-P energy: -55.705 tors. eta vs tors. theta energy: -93.149 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: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -991.855364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.855364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.129290 (E_RNA) where: Base-Base interactions energy: -703.895 where: short stacking energy: -294.041 Base-Backbone interact. energy: 1.249 local terms energy: -290.483285 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -63.431 flat angles P-C4'-P energy: -46.637 tors. eta vs tors. theta energy: -81.247 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -973.785195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.785195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.661290 (E_RNA) where: Base-Base interactions energy: -675.235 where: short stacking energy: -284.252 Base-Backbone interact. energy: -1.036 local terms energy: -298.389858 where: bonds (distance) C4'-P energy: -66.696 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -46.102 tors. eta vs tors. theta energy: -79.865 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: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1325.413638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.413638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.116286 (E_RNA) where: Base-Base interactions energy: -943.297 where: short stacking energy: -383.039 Base-Backbone interact. energy: -2.153 local terms energy: -380.666409 where: bonds (distance) C4'-P energy: -71.466 bonds (distance) P-C4' energy: -67.237 flat angles C4'-P-C4' energy: -78.860 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -110.207 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1332.523837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.523837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.337000 (E_RNA) where: Base-Base interactions energy: -931.252 where: short stacking energy: -389.278 Base-Backbone interact. energy: -1.017 local terms energy: -401.067758 where: bonds (distance) C4'-P energy: -74.302 bonds (distance) P-C4' energy: -69.360 flat angles C4'-P-C4' energy: -78.335 flat angles P-C4'-P energy: -57.713 tors. eta vs tors. theta energy: -121.358 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1261.045066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.045066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.724580 (E_RNA) where: Base-Base interactions energy: -892.277 where: short stacking energy: -367.469 Base-Backbone interact. energy: -0.835 local terms energy: -369.612133 where: bonds (distance) C4'-P energy: -58.813 bonds (distance) P-C4' energy: -67.356 flat angles C4'-P-C4' energy: -80.765 flat angles P-C4'-P energy: -53.569 tors. eta vs tors. theta energy: -109.110 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: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1222.608539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.608539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.076801 (E_RNA) where: Base-Base interactions energy: -858.275 where: short stacking energy: -384.105 Base-Backbone interact. energy: -0.084 local terms energy: -364.717913 where: bonds (distance) C4'-P energy: -64.220 bonds (distance) P-C4' energy: -59.653 flat angles C4'-P-C4' energy: -77.921 flat angles P-C4'-P energy: -47.318 tors. eta vs tors. theta energy: -115.606 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1198.088402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.088402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.859540 (E_RNA) where: Base-Base interactions energy: -855.076 where: short stacking energy: -364.090 Base-Backbone interact. energy: -0.808 local terms energy: -342.975764 where: bonds (distance) C4'-P energy: -65.587 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -74.219 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -107.816 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1151.019318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.019318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.778969 (E_RNA) where: Base-Base interactions energy: -796.057 where: short stacking energy: -354.403 Base-Backbone interact. energy: -1.346 local terms energy: -354.375840 where: bonds (distance) C4'-P energy: -56.981 bonds (distance) P-C4' energy: -66.664 flat angles C4'-P-C4' energy: -79.854 flat angles P-C4'-P energy: -45.976 tors. eta vs tors. theta energy: -104.902 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1092.650642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.650642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.915122 (E_RNA) where: Base-Base interactions energy: -758.535 where: short stacking energy: -304.082 Base-Backbone interact. energy: 0.206 local terms energy: -334.586335 where: bonds (distance) C4'-P energy: -67.378 bonds (distance) P-C4' energy: -68.230 flat angles C4'-P-C4' energy: -70.029 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -90.191 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1012.807526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.807526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.334241 (E_RNA) where: Base-Base interactions energy: -693.982 where: short stacking energy: -300.761 Base-Backbone interact. energy: -1.851 local terms energy: -318.501805 where: bonds (distance) C4'-P energy: -55.000 bonds (distance) P-C4' energy: -58.172 flat angles C4'-P-C4' energy: -77.421 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -89.770 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -991.409890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.409890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.476736 (E_RNA) where: Base-Base interactions energy: -697.690 where: short stacking energy: -275.907 Base-Backbone interact. energy: -1.040 local terms energy: -293.747106 where: bonds (distance) C4'-P energy: -58.245 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -62.146 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -84.306 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: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -984.139540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.139540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.462845 (E_RNA) where: Base-Base interactions energy: -690.036 where: short stacking energy: -293.744 Base-Backbone interact. energy: -0.631 local terms energy: -294.795782 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -60.947 flat angles C4'-P-C4' energy: -66.923 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -73.630 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: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1327.163416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.163416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.142377 (E_RNA) where: Base-Base interactions energy: -939.359 where: short stacking energy: -391.139 Base-Backbone interact. energy: -2.446 local terms energy: -386.337280 where: bonds (distance) C4'-P energy: -66.588 bonds (distance) P-C4' energy: -67.803 flat angles C4'-P-C4' energy: -80.526 flat angles P-C4'-P energy: -56.496 tors. eta vs tors. theta energy: -114.924 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: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1317.995741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.995741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.175265 (E_RNA) where: Base-Base interactions energy: -939.584 where: short stacking energy: -378.902 Base-Backbone interact. energy: -1.703 local terms energy: -377.888525 where: bonds (distance) C4'-P energy: -65.227 bonds (distance) P-C4' energy: -72.754 flat angles C4'-P-C4' energy: -80.111 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -116.329 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1269.093485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.093485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.623590 (E_RNA) where: Base-Base interactions energy: -880.434 where: short stacking energy: -355.781 Base-Backbone interact. energy: -1.115 local terms energy: -388.075287 where: bonds (distance) C4'-P energy: -78.523 bonds (distance) P-C4' energy: -73.116 flat angles C4'-P-C4' energy: -78.026 flat angles P-C4'-P energy: -56.775 tors. eta vs tors. theta energy: -101.636 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1213.790212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.790212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.516247 (E_RNA) where: Base-Base interactions energy: -832.242 where: short stacking energy: -386.150 Base-Backbone interact. energy: -0.566 local terms energy: -381.708123 where: bonds (distance) C4'-P energy: -60.365 bonds (distance) P-C4' energy: -74.198 flat angles C4'-P-C4' energy: -78.267 flat angles P-C4'-P energy: -51.267 tors. eta vs tors. theta energy: -117.611 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: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1215.176933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.176933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.812299 (E_RNA) where: Base-Base interactions energy: -858.288 where: short stacking energy: -365.888 Base-Backbone interact. energy: -1.881 local terms energy: -355.643469 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -64.040 flat angles C4'-P-C4' energy: -70.120 flat angles P-C4'-P energy: -48.841 tors. eta vs tors. theta energy: -117.137 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1172.181745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.181745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.599137 (E_RNA) where: Base-Base interactions energy: -810.280 where: short stacking energy: -351.399 Base-Backbone interact. energy: -0.434 local terms energy: -361.884856 where: bonds (distance) C4'-P energy: -55.596 bonds (distance) P-C4' energy: -61.958 flat angles C4'-P-C4' energy: -79.081 flat angles P-C4'-P energy: -56.986 tors. eta vs tors. theta energy: -108.263 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1079.267016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.267016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.541721 (E_RNA) where: Base-Base interactions energy: -753.835 where: short stacking energy: -307.580 Base-Backbone interact. energy: -1.085 local terms energy: -325.621926 where: bonds (distance) C4'-P energy: -52.542 bonds (distance) P-C4' energy: -64.145 flat angles C4'-P-C4' energy: -72.324 flat angles P-C4'-P energy: -54.933 tors. eta vs tors. theta energy: -81.677 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -995.096032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.096032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.632164 (E_RNA) where: Base-Base interactions energy: -667.067 where: short stacking energy: -278.606 Base-Backbone interact. energy: -1.477 local terms energy: -328.088496 where: bonds (distance) C4'-P energy: -63.185 bonds (distance) P-C4' energy: -60.292 flat angles C4'-P-C4' energy: -67.753 flat angles P-C4'-P energy: -54.297 tors. eta vs tors. theta energy: -82.561 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: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -973.727381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.727381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.781769 (E_RNA) where: Base-Base interactions energy: -688.460 where: short stacking energy: -299.302 Base-Backbone interact. energy: -1.105 local terms energy: -286.216587 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -60.621 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -81.350 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -955.812937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.812937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.799544 (E_RNA) where: Base-Base interactions energy: -684.038 where: short stacking energy: -280.438 Base-Backbone interact. energy: -0.924 local terms energy: -271.837211 where: bonds (distance) C4'-P energy: -57.659 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -75.588 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: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1329.164050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.164050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.670055 (E_RNA) where: Base-Base interactions energy: -925.439 where: short stacking energy: -388.628 Base-Backbone interact. energy: -2.541 local terms energy: -401.690735 where: bonds (distance) C4'-P energy: -69.987 bonds (distance) P-C4' energy: -72.384 flat angles C4'-P-C4' energy: -83.147 flat angles P-C4'-P energy: -62.480 tors. eta vs tors. theta energy: -113.693 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1330.558222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.558222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.162633 (E_RNA) where: Base-Base interactions energy: -937.839 where: short stacking energy: -380.252 Base-Backbone interact. energy: 0.652 local terms energy: -393.975370 where: bonds (distance) C4'-P energy: -68.854 bonds (distance) P-C4' energy: -78.792 flat angles C4'-P-C4' energy: -80.219 flat angles P-C4'-P energy: -55.467 tors. eta vs tors. theta energy: -110.643 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: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1244.433905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.433905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.196801 (E_RNA) where: Base-Base interactions energy: -860.967 where: short stacking energy: -375.432 Base-Backbone interact. energy: -0.956 local terms energy: -383.273478 where: bonds (distance) C4'-P energy: -58.706 bonds (distance) P-C4' energy: -71.761 flat angles C4'-P-C4' energy: -81.158 flat angles P-C4'-P energy: -53.881 tors. eta vs tors. theta energy: -117.767 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: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1246.749597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.749597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.139862 (E_RNA) where: Base-Base interactions energy: -860.328 where: short stacking energy: -358.844 Base-Backbone interact. energy: -0.144 local terms energy: -386.667999 where: bonds (distance) C4'-P energy: -68.281 bonds (distance) P-C4' energy: -71.273 flat angles C4'-P-C4' energy: -81.046 flat angles P-C4'-P energy: -55.756 tors. eta vs tors. theta energy: -110.311 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1211.388151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.388151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.485408 (E_RNA) where: Base-Base interactions energy: -840.034 where: short stacking energy: -351.702 Base-Backbone interact. energy: -0.610 local terms energy: -371.840602 where: bonds (distance) C4'-P energy: -64.799 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -79.147 flat angles P-C4'-P energy: -54.425 tors. eta vs tors. theta energy: -107.830 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: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1168.833503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.833503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.287287 (E_RNA) where: Base-Base interactions energy: -821.448 where: short stacking energy: -329.405 Base-Backbone interact. energy: -2.168 local terms energy: -346.671371 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -73.807 flat angles C4'-P-C4' energy: -75.463 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -109.152 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1030.265804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.265804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.581013 (E_RNA) where: Base-Base interactions energy: -695.730 where: short stacking energy: -287.053 Base-Backbone interact. energy: -2.324 local terms energy: -333.526949 where: bonds (distance) C4'-P energy: -72.133 bonds (distance) P-C4' energy: -57.517 flat angles C4'-P-C4' energy: -74.802 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -82.109 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1012.496005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.496005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.244779 (E_RNA) where: Base-Base interactions energy: -705.823 where: short stacking energy: -302.616 Base-Backbone interact. energy: -1.699 local terms energy: -305.722509 where: bonds (distance) C4'-P energy: -55.762 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -64.907 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -91.123 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: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -965.996086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.996086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.892888 (E_RNA) where: Base-Base interactions energy: -691.082 where: short stacking energy: -286.513 Base-Backbone interact. energy: -1.968 local terms energy: -274.843774 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -67.843 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -79.200 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -988.939190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.939190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.080046 (E_RNA) where: Base-Base interactions energy: -683.168 where: short stacking energy: -282.354 Base-Backbone interact. energy: -0.345 local terms energy: -308.566282 where: bonds (distance) C4'-P energy: -64.649 bonds (distance) P-C4' energy: -56.295 flat angles C4'-P-C4' energy: -57.004 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -89.813 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: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1346.906782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.906782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.147937 (E_RNA) where: Base-Base interactions energy: -939.011 where: short stacking energy: -373.906 Base-Backbone interact. energy: -1.544 local terms energy: -406.592761 where: bonds (distance) C4'-P energy: -72.634 bonds (distance) P-C4' energy: -81.820 flat angles C4'-P-C4' energy: -85.644 flat angles P-C4'-P energy: -55.113 tors. eta vs tors. theta energy: -111.382 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1319.196239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.196239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.880995 (E_RNA) where: Base-Base interactions energy: -932.151 where: short stacking energy: -394.622 Base-Backbone interact. energy: -0.845 local terms energy: -386.885093 where: bonds (distance) C4'-P energy: -60.018 bonds (distance) P-C4' energy: -73.268 flat angles C4'-P-C4' energy: -81.376 flat angles P-C4'-P energy: -50.835 tors. eta vs tors. theta energy: -121.388 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: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1244.417837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.417837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.412081 (E_RNA) where: Base-Base interactions energy: -864.295 where: short stacking energy: -381.233 Base-Backbone interact. energy: -1.420 local terms energy: -379.697374 where: bonds (distance) C4'-P energy: -56.764 bonds (distance) P-C4' energy: -77.743 flat angles C4'-P-C4' energy: -74.202 flat angles P-C4'-P energy: -52.057 tors. eta vs tors. theta energy: -118.931 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: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1263.733177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.733177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.701333 (E_RNA) where: Base-Base interactions energy: -900.599 where: short stacking energy: -367.860 Base-Backbone interact. energy: 0.951 local terms energy: -365.053211 where: bonds (distance) C4'-P energy: -62.863 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -81.980 flat angles P-C4'-P energy: -48.850 tors. eta vs tors. theta energy: -114.456 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1220.176511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.176511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.013768 (E_RNA) where: Base-Base interactions energy: -843.235 where: short stacking energy: -342.926 Base-Backbone interact. energy: -1.510 local terms energy: -376.268726 where: bonds (distance) C4'-P energy: -61.842 bonds (distance) P-C4' energy: -76.104 flat angles C4'-P-C4' energy: -78.732 flat angles P-C4'-P energy: -47.184 tors. eta vs tors. theta energy: -112.407 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1148.870625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.870625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.269152 (E_RNA) where: Base-Base interactions energy: -808.127 where: short stacking energy: -345.310 Base-Backbone interact. energy: 2.127 local terms energy: -344.269518 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -62.629 flat angles C4'-P-C4' energy: -72.236 flat angles P-C4'-P energy: -50.748 tors. eta vs tors. theta energy: -104.749 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: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1015.010440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.010440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.909475 (E_RNA) where: Base-Base interactions energy: -695.985 where: short stacking energy: -299.444 Base-Backbone interact. energy: 2.835 local terms energy: -322.759808 where: bonds (distance) C4'-P energy: -57.407 bonds (distance) P-C4' energy: -61.089 flat angles C4'-P-C4' energy: -75.747 flat angles P-C4'-P energy: -46.122 tors. eta vs tors. theta energy: -82.395 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: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1010.227618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.227618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.828405 (E_RNA) where: Base-Base interactions energy: -705.234 where: short stacking energy: -298.749 Base-Backbone interact. energy: -1.599 local terms energy: -303.995898 where: bonds (distance) C4'-P energy: -56.443 bonds (distance) P-C4' energy: -60.242 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -87.989 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: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1004.545068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.545068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.548211 (E_RNA) where: Base-Base interactions energy: -692.212 where: short stacking energy: -292.700 Base-Backbone interact. energy: -1.442 local terms energy: -311.893959 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -63.190 flat angles P-C4'-P energy: -47.922 tors. eta vs tors. theta energy: -89.069 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -960.409351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.409351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.014221 (E_RNA) where: Base-Base interactions energy: -666.771 where: short stacking energy: -270.288 Base-Backbone interact. energy: -3.007 local terms energy: -292.236235 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -64.594 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -83.880 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: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1331.451706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.451706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.782429 (E_RNA) where: Base-Base interactions energy: -926.464 where: short stacking energy: -387.366 Base-Backbone interact. energy: -1.464 local terms energy: -403.854163 where: bonds (distance) C4'-P energy: -67.046 bonds (distance) P-C4' energy: -74.985 flat angles C4'-P-C4' energy: -85.807 flat angles P-C4'-P energy: -60.835 tors. eta vs tors. theta energy: -115.181 Dist. restrs. and SS energy: 0.331 (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: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1318.770079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.770079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.855402 (E_RNA) where: Base-Base interactions energy: -921.171 where: short stacking energy: -390.537 Base-Backbone interact. energy: -1.893 local terms energy: -396.791326 where: bonds (distance) C4'-P energy: -64.522 bonds (distance) P-C4' energy: -74.547 flat angles C4'-P-C4' energy: -80.923 flat angles P-C4'-P energy: -55.587 tors. eta vs tors. theta energy: -121.212 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1239.264680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.264680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.696786 (E_RNA) where: Base-Base interactions energy: -850.675 where: short stacking energy: -371.389 Base-Backbone interact. energy: -0.862 local terms energy: -389.159509 where: bonds (distance) C4'-P energy: -60.819 bonds (distance) P-C4' energy: -74.628 flat angles C4'-P-C4' energy: -84.374 flat angles P-C4'-P energy: -51.672 tors. eta vs tors. theta energy: -117.667 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1245.914615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.914615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.411406 (E_RNA) where: Base-Base interactions energy: -863.784 where: short stacking energy: -360.862 Base-Backbone interact. energy: -0.597 local terms energy: -382.030370 where: bonds (distance) C4'-P energy: -65.765 bonds (distance) P-C4' energy: -65.764 flat angles C4'-P-C4' energy: -75.456 flat angles P-C4'-P energy: -60.353 tors. eta vs tors. theta energy: -114.693 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1208.652886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.652886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.343101 (E_RNA) where: Base-Base interactions energy: -854.431 where: short stacking energy: -360.959 Base-Backbone interact. energy: -0.114 local terms energy: -354.798138 where: bonds (distance) C4'-P energy: -71.574 bonds (distance) P-C4' energy: -65.148 flat angles C4'-P-C4' energy: -64.486 flat angles P-C4'-P energy: -48.078 tors. eta vs tors. theta energy: -105.513 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1148.958685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.958685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.163204 (E_RNA) where: Base-Base interactions energy: -786.255 where: short stacking energy: -326.408 Base-Backbone interact. energy: -0.553 local terms energy: -363.355259 where: bonds (distance) C4'-P energy: -65.102 bonds (distance) P-C4' energy: -63.683 flat angles C4'-P-C4' energy: -71.623 flat angles P-C4'-P energy: -54.621 tors. eta vs tors. theta energy: -108.326 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1042.796836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.796836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.744529 (E_RNA) where: Base-Base interactions energy: -710.247 where: short stacking energy: -286.819 Base-Backbone interact. energy: -0.482 local terms energy: -333.016150 where: bonds (distance) C4'-P energy: -63.588 bonds (distance) P-C4' energy: -69.719 flat angles C4'-P-C4' energy: -59.318 flat angles P-C4'-P energy: -56.504 tors. eta vs tors. theta energy: -83.888 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1018.560025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.560025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.242144 (E_RNA) where: Base-Base interactions energy: -696.842 where: short stacking energy: -301.692 Base-Backbone interact. energy: -1.621 local terms energy: -320.779254 where: bonds (distance) C4'-P energy: -59.746 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -69.936 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -89.379 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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -965.134030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.134030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.628065 (E_RNA) where: Base-Base interactions energy: -646.651 where: short stacking energy: -264.208 Base-Backbone interact. energy: 0.225 local terms energy: -320.202184 where: bonds (distance) C4'-P energy: -69.767 bonds (distance) P-C4' energy: -62.632 flat angles C4'-P-C4' energy: -77.325 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -71.665 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: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -967.948981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.948981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.314969 (E_RNA) where: Base-Base interactions energy: -666.056 where: short stacking energy: -269.170 Base-Backbone interact. energy: -0.415 local terms energy: -304.844394 where: bonds (distance) C4'-P energy: -54.473 bonds (distance) P-C4' energy: -59.555 flat angles C4'-P-C4' energy: -67.648 flat angles P-C4'-P energy: -35.270 tors. eta vs tors. theta energy: -87.898 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1320.129212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.129212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.562123 (E_RNA) where: Base-Base interactions energy: -933.994 where: short stacking energy: -381.086 Base-Backbone interact. energy: -2.266 local terms energy: -384.301896 where: bonds (distance) C4'-P energy: -63.511 bonds (distance) P-C4' energy: -71.311 flat angles C4'-P-C4' energy: -80.992 flat angles P-C4'-P energy: -52.079 tors. eta vs tors. theta energy: -116.409 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1309.571698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.571698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.914490 (E_RNA) where: Base-Base interactions energy: -918.847 where: short stacking energy: -386.110 Base-Backbone interact. energy: -1.936 local terms energy: -390.131612 where: bonds (distance) C4'-P energy: -71.632 bonds (distance) P-C4' energy: -72.833 flat angles C4'-P-C4' energy: -84.322 flat angles P-C4'-P energy: -50.415 tors. eta vs tors. theta energy: -110.930 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: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1247.831997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.831997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.335801 (E_RNA) where: Base-Base interactions energy: -877.173 where: short stacking energy: -356.559 Base-Backbone interact. energy: -0.289 local terms energy: -370.874053 where: bonds (distance) C4'-P energy: -73.979 bonds (distance) P-C4' energy: -67.504 flat angles C4'-P-C4' energy: -79.384 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -106.814 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1251.920316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.920316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.827091 (E_RNA) where: Base-Base interactions energy: -883.977 where: short stacking energy: -357.656 Base-Backbone interact. energy: -2.569 local terms energy: -366.281301 where: bonds (distance) C4'-P energy: -64.119 bonds (distance) P-C4' energy: -77.263 flat angles C4'-P-C4' energy: -73.586 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -106.318 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1180.502625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.502625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.328518 (E_RNA) where: Base-Base interactions energy: -813.149 where: short stacking energy: -368.782 Base-Backbone interact. energy: -0.828 local terms energy: -367.351279 where: bonds (distance) C4'-P energy: -66.918 bonds (distance) P-C4' energy: -64.713 flat angles C4'-P-C4' energy: -81.303 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -111.260 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: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1143.874757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.874757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.780767 (E_RNA) where: Base-Base interactions energy: -792.405 where: short stacking energy: -329.723 Base-Backbone interact. energy: -1.369 local terms energy: -351.007264 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -71.161 flat angles C4'-P-C4' energy: -77.298 flat angles P-C4'-P energy: -49.487 tors. eta vs tors. theta energy: -101.921 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1002.896888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.896888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.523232 (E_RNA) where: Base-Base interactions energy: -696.436 where: short stacking energy: -294.569 Base-Backbone interact. energy: 1.196 local terms energy: -309.282925 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -67.581 flat angles C4'-P-C4' energy: -69.746 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -80.190 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -999.606812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.606812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.712142 (E_RNA) where: Base-Base interactions energy: -689.070 where: short stacking energy: -287.049 Base-Backbone interact. energy: -1.091 local terms energy: -310.551107 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -74.003 flat angles P-C4'-P energy: -52.122 tors. eta vs tors. theta energy: -76.136 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: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -977.093109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.093109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.078073 (E_RNA) where: Base-Base interactions energy: -687.062 where: short stacking energy: -287.400 Base-Backbone interact. energy: 2.172 local terms energy: -293.188596 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -64.055 flat angles C4'-P-C4' energy: -65.713 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -81.577 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: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -984.642327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.642327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.973310 (E_RNA) where: Base-Base interactions energy: -680.051 where: short stacking energy: -273.576 Base-Backbone interact. energy: -0.426 local terms energy: -305.496013 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -64.749 flat angles C4'-P-C4' energy: -66.597 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -77.084 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: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1337.202677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.202677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.746033 (E_RNA) where: Base-Base interactions energy: -944.491 where: short stacking energy: -395.367 Base-Backbone interact. energy: -2.065 local terms energy: -391.190447 where: bonds (distance) C4'-P energy: -67.876 bonds (distance) P-C4' energy: -68.586 flat angles C4'-P-C4' energy: -84.053 flat angles P-C4'-P energy: -55.136 tors. eta vs tors. theta energy: -115.539 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1326.368374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.368374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.143652 (E_RNA) where: Base-Base interactions energy: -938.709 where: short stacking energy: -380.793 Base-Backbone interact. energy: -2.863 local terms energy: -385.571747 where: bonds (distance) C4'-P energy: -60.826 bonds (distance) P-C4' energy: -68.816 flat angles C4'-P-C4' energy: -86.106 flat angles P-C4'-P energy: -54.107 tors. eta vs tors. theta energy: -115.716 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: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1278.080553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.080553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.642384 (E_RNA) where: Base-Base interactions energy: -914.793 where: short stacking energy: -370.698 Base-Backbone interact. energy: -1.906 local terms energy: -362.943677 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -71.435 flat angles C4'-P-C4' energy: -72.082 flat angles P-C4'-P energy: -51.317 tors. eta vs tors. theta energy: -111.252 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: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1210.391001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.391001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.898589 (E_RNA) where: Base-Base interactions energy: -837.884 where: short stacking energy: -364.961 Base-Backbone interact. energy: -0.878 local terms energy: -372.136786 where: bonds (distance) C4'-P energy: -57.942 bonds (distance) P-C4' energy: -70.118 flat angles C4'-P-C4' energy: -75.167 flat angles P-C4'-P energy: -50.418 tors. eta vs tors. theta energy: -118.492 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1194.019862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.019862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.599570 (E_RNA) where: Base-Base interactions energy: -830.031 where: short stacking energy: -350.706 Base-Backbone interact. energy: -1.030 local terms energy: -363.538399 where: bonds (distance) C4'-P energy: -70.730 bonds (distance) P-C4' energy: -61.425 flat angles C4'-P-C4' energy: -74.374 flat angles P-C4'-P energy: -53.474 tors. eta vs tors. theta energy: -103.536 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: 292 Temperature: 1.150000 Total energy: -1136.905503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.905503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.175344 (E_RNA) where: Base-Base interactions energy: -798.314 where: short stacking energy: -338.731 Base-Backbone interact. energy: -0.552 local terms energy: -340.309842 where: bonds (distance) C4'-P energy: -51.910 bonds (distance) P-C4' energy: -64.436 flat angles C4'-P-C4' energy: -70.051 flat angles P-C4'-P energy: -52.726 tors. eta vs tors. theta energy: -101.186 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: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1034.333657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.333657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.215779 (E_RNA) where: Base-Base interactions energy: -713.393 where: short stacking energy: -306.268 Base-Backbone interact. energy: -1.061 local terms energy: -320.761741 where: bonds (distance) C4'-P energy: -63.551 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -65.562 flat angles P-C4'-P energy: -49.799 tors. eta vs tors. theta energy: -84.009 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1063.170701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.170701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.899420 (E_RNA) where: Base-Base interactions energy: -720.799 where: short stacking energy: -304.587 Base-Backbone interact. energy: -0.864 local terms energy: -342.236023 where: bonds (distance) C4'-P energy: -67.343 bonds (distance) P-C4' energy: -63.654 flat angles C4'-P-C4' energy: -79.546 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -89.570 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: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1014.497032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.497032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.133199 (E_RNA) where: Base-Base interactions energy: -717.685 where: short stacking energy: -283.161 Base-Backbone interact. energy: -0.866 local terms energy: -297.581995 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -71.304 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -81.308 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: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -959.640850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.640850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.288142 (E_RNA) where: Base-Base interactions energy: -674.275 where: short stacking energy: -279.028 Base-Backbone interact. energy: -1.436 local terms energy: -285.576842 where: bonds (distance) C4'-P energy: -60.712 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -58.873 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -83.964 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1320.165039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.165039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.455441 (E_RNA) where: Base-Base interactions energy: -937.597 where: short stacking energy: -384.539 Base-Backbone interact. energy: -1.163 local terms energy: -382.695198 where: bonds (distance) C4'-P energy: -67.318 bonds (distance) P-C4' energy: -74.529 flat angles C4'-P-C4' energy: -77.949 flat angles P-C4'-P energy: -52.402 tors. eta vs tors. theta energy: -110.496 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: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1335.039166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.039166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.870424 (E_RNA) where: Base-Base interactions energy: -938.296 where: short stacking energy: -378.989 Base-Backbone interact. energy: -1.604 local terms energy: -395.970212 where: bonds (distance) C4'-P energy: -68.942 bonds (distance) P-C4' energy: -74.109 flat angles C4'-P-C4' energy: -83.095 flat angles P-C4'-P energy: -50.546 tors. eta vs tors. theta energy: -119.279 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: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1297.258069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.258069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.514758 (E_RNA) where: Base-Base interactions energy: -928.158 where: short stacking energy: -375.135 Base-Backbone interact. energy: 1.059 local terms energy: -371.415653 where: bonds (distance) C4'-P energy: -56.426 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -74.598 flat angles P-C4'-P energy: -61.727 tors. eta vs tors. theta energy: -114.986 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: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1214.065942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.065942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.044397 (E_RNA) where: Base-Base interactions energy: -841.668 where: short stacking energy: -365.785 Base-Backbone interact. energy: -2.116 local terms energy: -371.260135 where: bonds (distance) C4'-P energy: -55.602 bonds (distance) P-C4' energy: -64.558 flat angles C4'-P-C4' energy: -81.256 flat angles P-C4'-P energy: -53.646 tors. eta vs tors. theta energy: -116.198 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1166.488986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.488986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.172894 (E_RNA) where: Base-Base interactions energy: -808.375 where: short stacking energy: -341.444 Base-Backbone interact. energy: -0.148 local terms energy: -358.649590 where: bonds (distance) C4'-P energy: -62.508 bonds (distance) P-C4' energy: -61.906 flat angles C4'-P-C4' energy: -78.069 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -114.129 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1139.708511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.708511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.445546 (E_RNA) where: Base-Base interactions energy: -796.867 where: short stacking energy: -340.569 Base-Backbone interact. energy: -0.378 local terms energy: -343.200080 where: bonds (distance) C4'-P energy: -57.362 bonds (distance) P-C4' energy: -57.069 flat angles C4'-P-C4' energy: -78.570 flat angles P-C4'-P energy: -48.700 tors. eta vs tors. theta energy: -101.500 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1042.289356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.289356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.732205 (E_RNA) where: Base-Base interactions energy: -743.114 where: short stacking energy: -315.366 Base-Backbone interact. energy: -1.288 local terms energy: -299.329977 where: bonds (distance) C4'-P energy: -55.058 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -64.298 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -84.217 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: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1065.986536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.986536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.604528 (E_RNA) where: Base-Base interactions energy: -706.126 where: short stacking energy: -311.101 Base-Backbone interact. energy: -1.428 local terms energy: -360.050371 where: bonds (distance) C4'-P energy: -67.893 bonds (distance) P-C4' energy: -61.514 flat angles C4'-P-C4' energy: -72.829 flat angles P-C4'-P energy: -53.698 tors. eta vs tors. theta energy: -104.116 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1028.638790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.638790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.813982 (E_RNA) where: Base-Base interactions energy: -727.777 where: short stacking energy: -302.207 Base-Backbone interact. energy: -0.399 local terms energy: -301.637996 where: bonds (distance) C4'-P energy: -58.314 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -58.006 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -95.970 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -975.488388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.488388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.404668 (E_RNA) where: Base-Base interactions energy: -679.308 where: short stacking energy: -283.696 Base-Backbone interact. energy: 1.552 local terms energy: -298.648925 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -73.281 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -77.101 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: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1336.926096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.926096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.396202 (E_RNA) where: Base-Base interactions energy: -958.490 where: short stacking energy: -383.124 Base-Backbone interact. energy: -2.240 local terms energy: -376.666434 where: bonds (distance) C4'-P energy: -63.683 bonds (distance) P-C4' energy: -63.987 flat angles C4'-P-C4' energy: -78.677 flat angles P-C4'-P energy: -53.873 tors. eta vs tors. theta energy: -116.446 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1311.217980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.217980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.609168 (E_RNA) where: Base-Base interactions energy: -920.018 where: short stacking energy: -382.139 Base-Backbone interact. energy: -3.013 local terms energy: -389.577909 where: bonds (distance) C4'-P energy: -70.860 bonds (distance) P-C4' energy: -70.290 flat angles C4'-P-C4' energy: -78.717 flat angles P-C4'-P energy: -53.482 tors. eta vs tors. theta energy: -116.230 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: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1291.899635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.899635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.026260 (E_RNA) where: Base-Base interactions energy: -905.326 where: short stacking energy: -362.782 Base-Backbone interact. energy: -1.405 local terms energy: -386.295684 where: bonds (distance) C4'-P energy: -70.005 bonds (distance) P-C4' energy: -64.390 flat angles C4'-P-C4' energy: -77.313 flat angles P-C4'-P energy: -53.134 tors. eta vs tors. theta energy: -121.452 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: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1201.579501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.579501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.315210 (E_RNA) where: Base-Base interactions energy: -836.774 where: short stacking energy: -371.588 Base-Backbone interact. energy: -1.379 local terms energy: -364.162837 where: bonds (distance) C4'-P energy: -62.522 bonds (distance) P-C4' energy: -62.162 flat angles C4'-P-C4' energy: -74.110 flat angles P-C4'-P energy: -57.229 tors. eta vs tors. theta energy: -108.140 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1199.320151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.320151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.998978 (E_RNA) where: Base-Base interactions energy: -835.034 where: short stacking energy: -358.978 Base-Backbone interact. energy: -0.946 local terms energy: -364.019201 where: bonds (distance) C4'-P energy: -69.377 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -79.606 flat angles P-C4'-P energy: -51.583 tors. eta vs tors. theta energy: -109.940 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1170.853970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.853970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.314140 (E_RNA) where: Base-Base interactions energy: -804.747 where: short stacking energy: -350.021 Base-Backbone interact. energy: -1.728 local terms energy: -364.839301 where: bonds (distance) C4'-P energy: -65.747 bonds (distance) P-C4' energy: -64.730 flat angles C4'-P-C4' energy: -78.358 flat angles P-C4'-P energy: -48.594 tors. eta vs tors. theta energy: -107.410 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: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1088.779232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.779232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.726263 (E_RNA) where: Base-Base interactions energy: -767.853 where: short stacking energy: -332.587 Base-Backbone interact. energy: 0.419 local terms energy: -325.292362 where: bonds (distance) C4'-P energy: -64.336 bonds (distance) P-C4' energy: -63.045 flat angles C4'-P-C4' energy: -73.548 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -85.713 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1008.483425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.483425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.780630 (E_RNA) where: Base-Base interactions energy: -704.878 where: short stacking energy: -305.649 Base-Backbone interact. energy: -0.591 local terms energy: -304.311461 where: bonds (distance) C4'-P energy: -54.963 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -68.891 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -78.878 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: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1001.307448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.307448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.471207 (E_RNA) where: Base-Base interactions energy: -687.328 where: short stacking energy: -292.274 Base-Backbone interact. energy: 1.288 local terms energy: -316.431386 where: bonds (distance) C4'-P energy: -57.515 bonds (distance) P-C4' energy: -60.575 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -50.612 tors. eta vs tors. theta energy: -84.475 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: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -979.869316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.869316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.019201 (E_RNA) where: Base-Base interactions energy: -655.251 where: short stacking energy: -276.346 Base-Backbone interact. energy: 0.393 local terms energy: -327.161131 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -75.030 flat angles P-C4'-P energy: -56.010 tors. eta vs tors. theta energy: -88.433 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: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1332.087196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.087196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.559745 (E_RNA) where: Base-Base interactions energy: -950.992 where: short stacking energy: -378.870 Base-Backbone interact. energy: 2.212 local terms energy: -383.779412 where: bonds (distance) C4'-P energy: -67.148 bonds (distance) P-C4' energy: -73.733 flat angles C4'-P-C4' energy: -74.028 flat angles P-C4'-P energy: -55.887 tors. eta vs tors. theta energy: -112.984 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1325.206394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.206394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.188040 (E_RNA) where: Base-Base interactions energy: -935.422 where: short stacking energy: -385.706 Base-Backbone interact. energy: 0.458 local terms energy: -391.224125 where: bonds (distance) C4'-P energy: -70.222 bonds (distance) P-C4' energy: -78.419 flat angles C4'-P-C4' energy: -72.763 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -125.087 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1290.736734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.736734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.694431 (E_RNA) where: Base-Base interactions energy: -903.586 where: short stacking energy: -382.411 Base-Backbone interact. energy: -1.839 local terms energy: -386.269264 where: bonds (distance) C4'-P energy: -69.946 bonds (distance) P-C4' energy: -66.708 flat angles C4'-P-C4' energy: -77.592 flat angles P-C4'-P energy: -54.642 tors. eta vs tors. theta energy: -117.381 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1211.001421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.001421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.919255 (E_RNA) where: Base-Base interactions energy: -838.557 where: short stacking energy: -345.587 Base-Backbone interact. energy: -2.245 local terms energy: -371.117131 where: bonds (distance) C4'-P energy: -65.253 bonds (distance) P-C4' energy: -65.384 flat angles C4'-P-C4' energy: -80.889 flat angles P-C4'-P energy: -51.785 tors. eta vs tors. theta energy: -107.806 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1155.470858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.470858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.236448 (E_RNA) where: Base-Base interactions energy: -796.481 where: short stacking energy: -356.014 Base-Backbone interact. energy: -0.736 local terms energy: -359.019847 where: bonds (distance) C4'-P energy: -59.402 bonds (distance) P-C4' energy: -70.531 flat angles C4'-P-C4' energy: -71.729 flat angles P-C4'-P energy: -55.062 tors. eta vs tors. theta energy: -102.296 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: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1142.234097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.234097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.952102 (E_RNA) where: Base-Base interactions energy: -801.540 where: short stacking energy: -355.234 Base-Backbone interact. energy: -1.044 local terms energy: -341.368788 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -76.206 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -110.220 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: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1058.039946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.039946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.287179 (E_RNA) where: Base-Base interactions energy: -733.592 where: short stacking energy: -310.731 Base-Backbone interact. energy: -0.372 local terms energy: -327.324010 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -64.000 flat angles C4'-P-C4' energy: -66.672 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -98.195 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1013.495863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.495863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.591798 (E_RNA) where: Base-Base interactions energy: -695.942 where: short stacking energy: -290.901 Base-Backbone interact. energy: 3.155 local terms energy: -321.804702 where: bonds (distance) C4'-P energy: -61.198 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -64.340 flat angles P-C4'-P energy: -48.052 tors. eta vs tors. theta energy: -87.611 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -978.388232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.388232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.903402 (E_RNA) where: Base-Base interactions energy: -673.622 where: short stacking energy: -291.942 Base-Backbone interact. energy: -0.999 local terms energy: -306.281767 where: bonds (distance) C4'-P energy: -64.335 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -72.429 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -79.316 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: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -956.564591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.564591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.754582 (E_RNA) where: Base-Base interactions energy: -671.481 where: short stacking energy: -292.402 Base-Backbone interact. energy: -1.195 local terms energy: -286.078659 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -87.633 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1328.880996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.880996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.371674 (E_RNA) where: Base-Base interactions energy: -937.751 where: short stacking energy: -378.737 Base-Backbone interact. energy: 0.415 local terms energy: -392.036064 where: bonds (distance) C4'-P energy: -65.213 bonds (distance) P-C4' energy: -78.771 flat angles C4'-P-C4' energy: -80.786 flat angles P-C4'-P energy: -55.165 tors. eta vs tors. theta energy: -112.101 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1339.232885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.232885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.150737 (E_RNA) where: Base-Base interactions energy: -952.891 where: short stacking energy: -387.415 Base-Backbone interact. energy: -1.855 local terms energy: -385.404498 where: bonds (distance) C4'-P energy: -68.577 bonds (distance) P-C4' energy: -63.069 flat angles C4'-P-C4' energy: -85.426 flat angles P-C4'-P energy: -53.258 tors. eta vs tors. theta energy: -115.074 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1292.558013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.558013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.852528 (E_RNA) where: Base-Base interactions energy: -913.025 where: short stacking energy: -388.444 Base-Backbone interact. energy: -2.153 local terms energy: -378.675247 where: bonds (distance) C4'-P energy: -63.127 bonds (distance) P-C4' energy: -64.265 flat angles C4'-P-C4' energy: -75.018 flat angles P-C4'-P energy: -59.015 tors. eta vs tors. theta energy: -117.250 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: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1195.648490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.648490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.674795 (E_RNA) where: Base-Base interactions energy: -827.115 where: short stacking energy: -347.226 Base-Backbone interact. energy: -0.806 local terms energy: -368.753713 where: bonds (distance) C4'-P energy: -67.965 bonds (distance) P-C4' energy: -67.441 flat angles C4'-P-C4' energy: -74.840 flat angles P-C4'-P energy: -50.842 tors. eta vs tors. theta energy: -107.666 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: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1167.369771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.369771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.291403 (E_RNA) where: Base-Base interactions energy: -821.563 where: short stacking energy: -349.869 Base-Backbone interact. energy: -0.514 local terms energy: -346.214021 where: bonds (distance) C4'-P energy: -60.538 bonds (distance) P-C4' energy: -57.557 flat angles C4'-P-C4' energy: -67.501 flat angles P-C4'-P energy: -56.257 tors. eta vs tors. theta energy: -104.362 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1172.696517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.696517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.841899 (E_RNA) where: Base-Base interactions energy: -825.221 where: short stacking energy: -355.610 Base-Backbone interact. energy: -0.065 local terms energy: -351.555659 where: bonds (distance) C4'-P energy: -61.002 bonds (distance) P-C4' energy: -66.801 flat angles C4'-P-C4' energy: -71.408 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -112.507 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1071.346295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.346295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.833292 (E_RNA) where: Base-Base interactions energy: -741.088 where: short stacking energy: -309.731 Base-Backbone interact. energy: -1.594 local terms energy: -330.151559 where: bonds (distance) C4'-P energy: -68.082 bonds (distance) P-C4' energy: -64.560 flat angles C4'-P-C4' energy: -69.137 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -93.470 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1055.833743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.833743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.268391 (E_RNA) where: Base-Base interactions energy: -736.028 where: short stacking energy: -302.128 Base-Backbone interact. energy: 0.068 local terms energy: -321.308752 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -67.949 flat angles C4'-P-C4' energy: -70.927 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -92.919 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -991.698781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.698781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.507746 (E_RNA) where: Base-Base interactions energy: -677.768 where: short stacking energy: -289.383 Base-Backbone interact. energy: -1.397 local terms energy: -313.342919 where: bonds (distance) C4'-P energy: -58.504 bonds (distance) P-C4' energy: -59.397 flat angles C4'-P-C4' energy: -71.743 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -84.814 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: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -942.869998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.869998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.699173 (E_RNA) where: Base-Base interactions energy: -639.812 where: short stacking energy: -253.848 Base-Backbone interact. energy: -0.810 local terms energy: -304.077187 where: bonds (distance) C4'-P energy: -71.686 bonds (distance) P-C4' energy: -62.039 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -70.259 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1336.814506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.814506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.162676 (E_RNA) where: Base-Base interactions energy: -924.654 where: short stacking energy: -375.460 Base-Backbone interact. energy: -2.129 local terms energy: -410.380092 where: bonds (distance) C4'-P energy: -72.614 bonds (distance) P-C4' energy: -78.405 flat angles C4'-P-C4' energy: -88.069 flat angles P-C4'-P energy: -54.237 tors. eta vs tors. theta energy: -117.055 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1310.608737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.608737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.334422 (E_RNA) where: Base-Base interactions energy: -941.742 where: short stacking energy: -373.180 Base-Backbone interact. energy: -1.311 local terms energy: -368.281597 where: bonds (distance) C4'-P energy: -60.975 bonds (distance) P-C4' energy: -68.954 flat angles C4'-P-C4' energy: -67.473 flat angles P-C4'-P energy: -55.357 tors. eta vs tors. theta energy: -115.524 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1271.554277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.554277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.054495 (E_RNA) where: Base-Base interactions energy: -885.833 where: short stacking energy: -394.074 Base-Backbone interact. energy: -2.816 local terms energy: -384.404800 where: bonds (distance) C4'-P energy: -58.331 bonds (distance) P-C4' energy: -68.783 flat angles C4'-P-C4' energy: -80.590 flat angles P-C4'-P energy: -55.780 tors. eta vs tors. theta energy: -120.922 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: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1231.085027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.085027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.894684 (E_RNA) where: Base-Base interactions energy: -857.684 where: short stacking energy: -352.425 Base-Backbone interact. energy: -0.381 local terms energy: -373.830045 where: bonds (distance) C4'-P energy: -61.348 bonds (distance) P-C4' energy: -69.787 flat angles C4'-P-C4' energy: -76.921 flat angles P-C4'-P energy: -56.026 tors. eta vs tors. theta energy: -109.748 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1147.280751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.280751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.188709 (E_RNA) where: Base-Base interactions energy: -805.406 where: short stacking energy: -322.351 Base-Backbone interact. energy: -0.837 local terms energy: -342.945882 where: bonds (distance) C4'-P energy: -65.033 bonds (distance) P-C4' energy: -70.087 flat angles C4'-P-C4' energy: -73.965 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -92.415 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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1162.022398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.022398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.930846 (E_RNA) where: Base-Base interactions energy: -820.461 where: short stacking energy: -336.392 Base-Backbone interact. energy: -0.713 local terms energy: -341.757448 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -66.407 flat angles C4'-P-C4' energy: -74.485 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -100.318 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: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1103.635650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.635650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.850309 (E_RNA) where: Base-Base interactions energy: -759.899 where: short stacking energy: -342.430 Base-Backbone interact. energy: -1.296 local terms energy: -343.655677 where: bonds (distance) C4'-P energy: -61.339 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -69.451 flat angles P-C4'-P energy: -43.141 tors. eta vs tors. theta energy: -108.790 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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1030.655201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.655201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.002845 (E_RNA) where: Base-Base interactions energy: -711.851 where: short stacking energy: -309.200 Base-Backbone interact. energy: -1.521 local terms energy: -318.631150 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -65.834 flat angles C4'-P-C4' energy: -68.576 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -91.350 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -968.830920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.830920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.745340 (E_RNA) where: Base-Base interactions energy: -659.546 where: short stacking energy: -273.863 Base-Backbone interact. energy: 0.449 local terms energy: -310.647828 where: bonds (distance) C4'-P energy: -62.163 bonds (distance) P-C4' energy: -60.562 flat angles C4'-P-C4' energy: -76.023 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -79.159 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -960.367072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.367072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.386459 (E_RNA) where: Base-Base interactions energy: -676.776 where: short stacking energy: -272.097 Base-Backbone interact. energy: -1.898 local terms energy: -283.712490 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -68.869 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -70.321 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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1343.022143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.022143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.377255 (E_RNA) where: Base-Base interactions energy: -935.406 where: short stacking energy: -393.861 Base-Backbone interact. energy: -1.717 local terms energy: -406.253709 where: bonds (distance) C4'-P energy: -72.458 bonds (distance) P-C4' energy: -71.101 flat angles C4'-P-C4' energy: -83.796 flat angles P-C4'-P energy: -56.505 tors. eta vs tors. theta energy: -122.392 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1320.491143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.491143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.749513 (E_RNA) where: Base-Base interactions energy: -944.184 where: short stacking energy: -394.927 Base-Backbone interact. energy: -1.186 local terms energy: -376.379399 where: bonds (distance) C4'-P energy: -67.335 bonds (distance) P-C4' energy: -67.580 flat angles C4'-P-C4' energy: -83.624 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -111.648 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: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1263.791567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.791567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.205182 (E_RNA) where: Base-Base interactions energy: -901.997 where: short stacking energy: -383.161 Base-Backbone interact. energy: -2.387 local terms energy: -359.820766 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -84.804 flat angles P-C4'-P energy: -52.688 tors. eta vs tors. theta energy: -106.189 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1250.822777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.822777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.929048 (E_RNA) where: Base-Base interactions energy: -879.960 where: short stacking energy: -374.739 Base-Backbone interact. energy: -1.570 local terms energy: -370.398727 where: bonds (distance) C4'-P energy: -62.240 bonds (distance) P-C4' energy: -63.490 flat angles C4'-P-C4' energy: -81.699 flat angles P-C4'-P energy: -50.604 tors. eta vs tors. theta energy: -112.365 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1217.422478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.422478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.628171 (E_RNA) where: Base-Base interactions energy: -858.217 where: short stacking energy: -358.795 Base-Backbone interact. energy: -0.276 local terms energy: -360.135066 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -67.457 flat angles C4'-P-C4' energy: -71.589 flat angles P-C4'-P energy: -63.252 tors. eta vs tors. theta energy: -106.053 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1168.370278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.370278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.215838 (E_RNA) where: Base-Base interactions energy: -821.404 where: short stacking energy: -335.171 Base-Backbone interact. energy: 0.778 local terms energy: -349.589631 where: bonds (distance) C4'-P energy: -67.621 bonds (distance) P-C4' energy: -65.742 flat angles C4'-P-C4' energy: -72.823 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -100.249 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1106.613692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.613692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.445615 (E_RNA) where: Base-Base interactions energy: -758.948 where: short stacking energy: -316.439 Base-Backbone interact. energy: -1.354 local terms energy: -347.143209 where: bonds (distance) C4'-P energy: -60.927 bonds (distance) P-C4' energy: -64.789 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -47.833 tors. eta vs tors. theta energy: -101.778 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: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1038.644806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.644806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.642925 (E_RNA) where: Base-Base interactions energy: -723.901 where: short stacking energy: -312.105 Base-Backbone interact. energy: -2.140 local terms energy: -317.601438 where: bonds (distance) C4'-P energy: -60.696 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -68.014 flat angles P-C4'-P energy: -39.195 tors. eta vs tors. theta energy: -96.929 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1002.932383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.932383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.083574 (E_RNA) where: Base-Base interactions energy: -698.419 where: short stacking energy: -287.791 Base-Backbone interact. energy: 2.305 local terms energy: -307.969579 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -73.378 flat angles P-C4'-P energy: -49.820 tors. eta vs tors. theta energy: -78.628 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -958.876801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.876801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.982903 (E_RNA) where: Base-Base interactions energy: -671.519 where: short stacking energy: -298.687 Base-Backbone interact. energy: -0.109 local terms energy: -289.354698 where: bonds (distance) C4'-P energy: -57.792 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -86.849 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1337.194036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.194036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.613363 (E_RNA) where: Base-Base interactions energy: -934.724 where: short stacking energy: -400.761 Base-Backbone interact. energy: -1.303 local terms energy: -401.586287 where: bonds (distance) C4'-P energy: -69.780 bonds (distance) P-C4' energy: -83.864 flat angles C4'-P-C4' energy: -82.942 flat angles P-C4'-P energy: -50.189 tors. eta vs tors. theta energy: -114.812 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1298.748035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.748035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.634120 (E_RNA) where: Base-Base interactions energy: -918.618 where: short stacking energy: -358.758 Base-Backbone interact. energy: -0.710 local terms energy: -380.305840 where: bonds (distance) C4'-P energy: -77.412 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -74.073 flat angles P-C4'-P energy: -60.146 tors. eta vs tors. theta energy: -111.949 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: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1282.375943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.375943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.322235 (E_RNA) where: Base-Base interactions energy: -908.307 where: short stacking energy: -374.521 Base-Backbone interact. energy: -0.403 local terms energy: -374.611398 where: bonds (distance) C4'-P energy: -56.545 bonds (distance) P-C4' energy: -69.014 flat angles C4'-P-C4' energy: -80.646 flat angles P-C4'-P energy: -54.461 tors. eta vs tors. theta energy: -113.945 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: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1244.896587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.896587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.378442 (E_RNA) where: Base-Base interactions energy: -854.929 where: short stacking energy: -368.981 Base-Backbone interact. energy: -1.169 local terms energy: -389.280448 where: bonds (distance) C4'-P energy: -71.261 bonds (distance) P-C4' energy: -69.115 flat angles C4'-P-C4' energy: -75.916 flat angles P-C4'-P energy: -57.288 tors. eta vs tors. theta energy: -115.700 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1196.256355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.256355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.800358 (E_RNA) where: Base-Base interactions energy: -850.476 where: short stacking energy: -362.729 Base-Backbone interact. energy: -0.350 local terms energy: -346.974986 where: bonds (distance) C4'-P energy: -55.820 bonds (distance) P-C4' energy: -64.457 flat angles C4'-P-C4' energy: -82.254 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -104.221 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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1175.757983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.757983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.545770 (E_RNA) where: Base-Base interactions energy: -813.044 where: short stacking energy: -343.883 Base-Backbone interact. energy: -0.773 local terms energy: -363.729145 where: bonds (distance) C4'-P energy: -66.431 bonds (distance) P-C4' energy: -65.683 flat angles C4'-P-C4' energy: -71.411 flat angles P-C4'-P energy: -51.823 tors. eta vs tors. theta energy: -108.381 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: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1103.493009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.493009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.388079 (E_RNA) where: Base-Base interactions energy: -781.824 where: short stacking energy: -337.844 Base-Backbone interact. energy: -1.418 local terms energy: -321.146576 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -68.061 flat angles C4'-P-C4' energy: -72.705 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -96.707 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: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1057.465704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.465704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.511308 (E_RNA) where: Base-Base interactions energy: -740.218 where: short stacking energy: -301.651 Base-Backbone interact. energy: -0.577 local terms energy: -318.715945 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -73.994 flat angles P-C4'-P energy: -54.824 tors. eta vs tors. theta energy: -83.633 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1011.790581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.790581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.999275 (E_RNA) where: Base-Base interactions energy: -711.841 where: short stacking energy: -305.585 Base-Backbone interact. energy: -0.878 local terms energy: -300.279816 where: bonds (distance) C4'-P energy: -59.025 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -66.382 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -84.731 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: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -951.258106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.258106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.567585 (E_RNA) where: Base-Base interactions energy: -662.300 where: short stacking energy: -280.114 Base-Backbone interact. energy: -1.790 local terms energy: -288.477416 where: bonds (distance) C4'-P energy: -58.026 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -68.054 flat angles P-C4'-P energy: -45.269 tors. eta vs tors. theta energy: -64.333 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1332.357859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.357859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.661367 (E_RNA) where: Base-Base interactions energy: -931.849 where: short stacking energy: -386.600 Base-Backbone interact. energy: -0.891 local terms energy: -399.920606 where: bonds (distance) C4'-P energy: -69.686 bonds (distance) P-C4' energy: -77.771 flat angles C4'-P-C4' energy: -76.036 flat angles P-C4'-P energy: -55.942 tors. eta vs tors. theta energy: -120.486 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: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1300.702360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.702360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.946983 (E_RNA) where: Base-Base interactions energy: -925.172 where: short stacking energy: -366.204 Base-Backbone interact. energy: -1.134 local terms energy: -374.640725 where: bonds (distance) C4'-P energy: -69.373 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -81.961 flat angles P-C4'-P energy: -50.537 tors. eta vs tors. theta energy: -109.266 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1297.636387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.636387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.155908 (E_RNA) where: Base-Base interactions energy: -908.851 where: short stacking energy: -350.909 Base-Backbone interact. energy: -1.998 local terms energy: -387.307814 where: bonds (distance) C4'-P energy: -63.092 bonds (distance) P-C4' energy: -77.028 flat angles C4'-P-C4' energy: -82.529 flat angles P-C4'-P energy: -49.960 tors. eta vs tors. theta energy: -114.700 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1239.399196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.399196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.929318 (E_RNA) where: Base-Base interactions energy: -848.091 where: short stacking energy: -371.859 Base-Backbone interact. energy: 1.995 local terms energy: -393.834014 where: bonds (distance) C4'-P energy: -73.232 bonds (distance) P-C4' energy: -60.704 flat angles C4'-P-C4' energy: -84.634 flat angles P-C4'-P energy: -56.910 tors. eta vs tors. theta energy: -118.354 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1173.674161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.674161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.291127 (E_RNA) where: Base-Base interactions energy: -808.892 where: short stacking energy: -354.766 Base-Backbone interact. energy: -0.308 local terms energy: -365.091305 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -75.608 flat angles C4'-P-C4' energy: -78.954 flat angles P-C4'-P energy: -49.326 tors. eta vs tors. theta energy: -104.683 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: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1155.737629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.737629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.353283 (E_RNA) where: Base-Base interactions energy: -824.232 where: short stacking energy: -335.011 Base-Backbone interact. energy: -0.196 local terms energy: -331.925006 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -61.084 flat angles C4'-P-C4' energy: -79.017 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -97.875 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: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1107.487172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.487172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.468918 (E_RNA) where: Base-Base interactions energy: -784.864 where: short stacking energy: -325.156 Base-Backbone interact. energy: -2.153 local terms energy: -323.452219 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -70.863 flat angles P-C4'-P energy: -57.515 tors. eta vs tors. theta energy: -94.813 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: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1025.614745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.614745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.942028 (E_RNA) where: Base-Base interactions energy: -715.861 where: short stacking energy: -296.831 Base-Backbone interact. energy: 3.225 local terms energy: -313.306062 where: bonds (distance) C4'-P energy: -68.995 bonds (distance) P-C4' energy: -71.832 flat angles C4'-P-C4' energy: -63.579 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -77.433 Dist. restrs. and SS energy: 0.327 (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: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -958.992493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.992493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.087480 (E_RNA) where: Base-Base interactions energy: -673.154 where: short stacking energy: -289.130 Base-Backbone interact. energy: -0.750 local terms energy: -287.184127 where: bonds (distance) C4'-P energy: -57.847 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -50.121 tors. eta vs tors. theta energy: -73.564 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1000.318416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.318416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.494571 (E_RNA) where: Base-Base interactions energy: -700.788 where: short stacking energy: -316.288 Base-Backbone interact. energy: -1.136 local terms energy: -299.570808 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -44.665 tors. eta vs tors. theta energy: -92.412 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1347.544993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.544993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.524241 (E_RNA) where: Base-Base interactions energy: -942.446 where: short stacking energy: -391.828 Base-Backbone interact. energy: -1.898 local terms energy: -404.180038 where: bonds (distance) C4'-P energy: -64.000 bonds (distance) P-C4' energy: -72.898 flat angles C4'-P-C4' energy: -84.677 flat angles P-C4'-P energy: -58.848 tors. eta vs tors. theta energy: -123.757 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: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1340.972009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.972009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.990362 (E_RNA) where: Base-Base interactions energy: -954.058 where: short stacking energy: -382.202 Base-Backbone interact. energy: -0.805 local terms energy: -387.127211 where: bonds (distance) C4'-P energy: -71.190 bonds (distance) P-C4' energy: -60.097 flat angles C4'-P-C4' energy: -87.867 flat angles P-C4'-P energy: -59.026 tors. eta vs tors. theta energy: -108.948 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: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1284.204821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.204821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.853388 (E_RNA) where: Base-Base interactions energy: -921.522 where: short stacking energy: -356.188 Base-Backbone interact. energy: -0.510 local terms energy: -362.821923 where: bonds (distance) C4'-P energy: -63.213 bonds (distance) P-C4' energy: -62.901 flat angles C4'-P-C4' energy: -75.481 flat angles P-C4'-P energy: -51.348 tors. eta vs tors. theta energy: -109.879 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1231.485378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.485378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.171115 (E_RNA) where: Base-Base interactions energy: -853.679 where: short stacking energy: -381.260 Base-Backbone interact. energy: -0.958 local terms energy: -379.534086 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -67.730 flat angles C4'-P-C4' energy: -82.555 flat angles P-C4'-P energy: -56.454 tors. eta vs tors. theta energy: -119.283 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: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1160.508045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.508045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.205875 (E_RNA) where: Base-Base interactions energy: -801.445 where: short stacking energy: -344.371 Base-Backbone interact. energy: -1.532 local terms energy: -359.229836 where: bonds (distance) C4'-P energy: -64.925 bonds (distance) P-C4' energy: -69.124 flat angles C4'-P-C4' energy: -71.897 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -104.546 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: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1166.493073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.493073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.723207 (E_RNA) where: Base-Base interactions energy: -811.601 where: short stacking energy: -341.483 Base-Backbone interact. energy: -1.270 local terms energy: -354.852472 where: bonds (distance) C4'-P energy: -59.245 bonds (distance) P-C4' energy: -70.528 flat angles C4'-P-C4' energy: -74.435 flat angles P-C4'-P energy: -48.739 tors. eta vs tors. theta energy: -101.906 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1144.148535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.148535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.362498 (E_RNA) where: Base-Base interactions energy: -794.830 where: short stacking energy: -329.818 Base-Backbone interact. energy: 1.157 local terms energy: -352.689001 where: bonds (distance) C4'-P energy: -66.834 bonds (distance) P-C4' energy: -67.696 flat angles C4'-P-C4' energy: -72.592 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -103.281 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: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1033.361217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.361217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.176365 (E_RNA) where: Base-Base interactions energy: -714.303 where: short stacking energy: -311.588 Base-Backbone interact. energy: 0.430 local terms energy: -320.303707 where: bonds (distance) C4'-P energy: -58.469 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -74.751 flat angles P-C4'-P energy: -47.778 tors. eta vs tors. theta energy: -88.886 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -941.222258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.222258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.647980 (E_RNA) where: Base-Base interactions energy: -655.165 where: short stacking energy: -266.858 Base-Backbone interact. energy: -0.864 local terms energy: -285.619192 where: bonds (distance) C4'-P energy: -59.772 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -73.408 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -981.247050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.247050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.990017 (E_RNA) where: Base-Base interactions energy: -680.463 where: short stacking energy: -284.183 Base-Backbone interact. energy: 0.210 local terms energy: -302.736942 where: bonds (distance) C4'-P energy: -60.343 bonds (distance) P-C4' energy: -63.745 flat angles C4'-P-C4' energy: -56.822 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -83.773 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: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1356.843660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.843660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.951096 (E_RNA) where: Base-Base interactions energy: -953.136 where: short stacking energy: -390.380 Base-Backbone interact. energy: -1.422 local terms energy: -403.393298 where: bonds (distance) C4'-P energy: -72.914 bonds (distance) P-C4' energy: -65.087 flat angles C4'-P-C4' energy: -86.551 flat angles P-C4'-P energy: -57.645 tors. eta vs tors. theta energy: -121.197 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1306.283413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.283413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.244774 (E_RNA) where: Base-Base interactions energy: -921.203 where: short stacking energy: -374.252 Base-Backbone interact. energy: -2.243 local terms energy: -383.798228 where: bonds (distance) C4'-P energy: -61.247 bonds (distance) P-C4' energy: -68.907 flat angles C4'-P-C4' energy: -84.478 flat angles P-C4'-P energy: -52.717 tors. eta vs tors. theta energy: -116.449 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1263.021259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.021259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.754176 (E_RNA) where: Base-Base interactions energy: -885.633 where: short stacking energy: -379.742 Base-Backbone interact. energy: -1.547 local terms energy: -376.574977 where: bonds (distance) C4'-P energy: -65.677 bonds (distance) P-C4' energy: -76.427 flat angles C4'-P-C4' energy: -72.301 flat angles P-C4'-P energy: -50.865 tors. eta vs tors. theta energy: -111.305 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1255.267912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.267912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.729128 (E_RNA) where: Base-Base interactions energy: -897.585 where: short stacking energy: -339.586 Base-Backbone interact. energy: -0.331 local terms energy: -359.813026 where: bonds (distance) C4'-P energy: -55.765 bonds (distance) P-C4' energy: -69.889 flat angles C4'-P-C4' energy: -83.440 flat angles P-C4'-P energy: -49.331 tors. eta vs tors. theta energy: -101.388 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: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1185.282744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.282744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.871802 (E_RNA) where: Base-Base interactions energy: -844.472 where: short stacking energy: -363.707 Base-Backbone interact. energy: -0.866 local terms energy: -341.533921 where: bonds (distance) C4'-P energy: -61.022 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -105.884 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: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1118.306785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.306785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.071429 (E_RNA) where: Base-Base interactions energy: -782.288 where: short stacking energy: -337.844 Base-Backbone interact. energy: -1.246 local terms energy: -335.537141 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -69.255 flat angles C4'-P-C4' energy: -74.410 flat angles P-C4'-P energy: -47.311 tors. eta vs tors. theta energy: -92.497 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1102.934039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.934039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.435804 (E_RNA) where: Base-Base interactions energy: -764.152 where: short stacking energy: -323.694 Base-Backbone interact. energy: -0.411 local terms energy: -338.873355 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -62.743 flat angles C4'-P-C4' energy: -72.076 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -99.523 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: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1055.261674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.261674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.519860 (E_RNA) where: Base-Base interactions energy: -739.565 where: short stacking energy: -300.870 Base-Backbone interact. energy: 1.821 local terms energy: -318.776653 where: bonds (distance) C4'-P energy: -68.200 bonds (distance) P-C4' energy: -67.264 flat angles C4'-P-C4' energy: -65.188 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -85.553 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: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -992.549559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.549559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.613200 (E_RNA) where: Base-Base interactions energy: -690.901 where: short stacking energy: -287.535 Base-Backbone interact. energy: -0.695 local terms energy: -304.017800 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -65.570 flat angles C4'-P-C4' energy: -64.154 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -81.349 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: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -940.055077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.055077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.452266 (E_RNA) where: Base-Base interactions energy: -628.928 where: short stacking energy: -264.046 Base-Backbone interact. energy: 0.487 local terms energy: -313.011617 where: bonds (distance) C4'-P energy: -57.652 bonds (distance) P-C4' energy: -78.189 flat angles C4'-P-C4' energy: -72.780 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -77.295 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: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1343.038762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.038762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.698290 (E_RNA) where: Base-Base interactions energy: -947.332 where: short stacking energy: -370.330 Base-Backbone interact. energy: 1.790 local terms energy: -398.156594 where: bonds (distance) C4'-P energy: -76.343 bonds (distance) P-C4' energy: -72.614 flat angles C4'-P-C4' energy: -80.544 flat angles P-C4'-P energy: -59.707 tors. eta vs tors. theta energy: -108.948 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1290.857464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.857464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.489435 (E_RNA) where: Base-Base interactions energy: -909.352 where: short stacking energy: -366.857 Base-Backbone interact. energy: 1.188 local terms energy: -383.325379 where: bonds (distance) C4'-P energy: -72.686 bonds (distance) P-C4' energy: -65.936 flat angles C4'-P-C4' energy: -79.357 flat angles P-C4'-P energy: -51.470 tors. eta vs tors. theta energy: -113.877 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1267.311029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.311029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.084720 (E_RNA) where: Base-Base interactions energy: -885.094 where: short stacking energy: -379.368 Base-Backbone interact. energy: -0.346 local terms energy: -382.645081 where: bonds (distance) C4'-P energy: -66.310 bonds (distance) P-C4' energy: -66.350 flat angles C4'-P-C4' energy: -82.811 flat angles P-C4'-P energy: -54.479 tors. eta vs tors. theta energy: -112.695 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1243.014898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.014898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.117086 (E_RNA) where: Base-Base interactions energy: -901.394 where: short stacking energy: -361.946 Base-Backbone interact. energy: -0.320 local terms energy: -343.403947 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -65.888 flat angles C4'-P-C4' energy: -77.991 flat angles P-C4'-P energy: -48.485 tors. eta vs tors. theta energy: -105.802 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: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1183.125485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.125485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.212240 (E_RNA) where: Base-Base interactions energy: -820.547 where: short stacking energy: -354.125 Base-Backbone interact. energy: -1.430 local terms energy: -362.234863 where: bonds (distance) C4'-P energy: -65.314 bonds (distance) P-C4' energy: -65.175 flat angles C4'-P-C4' energy: -76.009 flat angles P-C4'-P energy: -43.209 tors. eta vs tors. theta energy: -112.528 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: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1146.600040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.600040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.059267 (E_RNA) where: Base-Base interactions energy: -812.003 where: short stacking energy: -352.573 Base-Backbone interact. energy: -0.558 local terms energy: -334.497701 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -61.489 flat angles C4'-P-C4' energy: -76.480 flat angles P-C4'-P energy: -37.811 tors. eta vs tors. theta energy: -112.432 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1065.551807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.551807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.359080 (E_RNA) where: Base-Base interactions energy: -731.788 where: short stacking energy: -326.210 Base-Backbone interact. energy: 2.767 local terms energy: -337.337375 where: bonds (distance) C4'-P energy: -63.654 bonds (distance) P-C4' energy: -64.832 flat angles C4'-P-C4' energy: -75.120 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -92.947 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: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1040.497773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.497773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.252043 (E_RNA) where: Base-Base interactions energy: -738.304 where: short stacking energy: -305.114 Base-Backbone interact. energy: -0.567 local terms energy: -302.380700 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -66.576 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -90.257 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -986.937310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.937310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.983072 (E_RNA) where: Base-Base interactions energy: -693.254 where: short stacking energy: -299.456 Base-Backbone interact. energy: 1.455 local terms energy: -296.183882 where: bonds (distance) C4'-P energy: -54.440 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -85.168 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: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -958.076872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.076872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.313437 (E_RNA) where: Base-Base interactions energy: -674.754 where: short stacking energy: -273.904 Base-Backbone interact. energy: -0.724 local terms energy: -283.835499 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -69.663 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -74.770 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: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1331.256667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.256667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.669881 (E_RNA) where: Base-Base interactions energy: -948.827 where: short stacking energy: -395.131 Base-Backbone interact. energy: -1.895 local terms energy: -380.947864 where: bonds (distance) C4'-P energy: -66.003 bonds (distance) P-C4' energy: -68.673 flat angles C4'-P-C4' energy: -73.721 flat angles P-C4'-P energy: -60.095 tors. eta vs tors. theta energy: -112.455 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: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1333.780208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.780208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.230621 (E_RNA) where: Base-Base interactions energy: -954.192 where: short stacking energy: -377.130 Base-Backbone interact. energy: -1.769 local terms energy: -378.269492 where: bonds (distance) C4'-P energy: -67.797 bonds (distance) P-C4' energy: -76.200 flat angles C4'-P-C4' energy: -80.255 flat angles P-C4'-P energy: -45.761 tors. eta vs tors. theta energy: -108.256 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: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1271.080756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.080756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.586952 (E_RNA) where: Base-Base interactions energy: -888.240 where: short stacking energy: -385.975 Base-Backbone interact. energy: -0.729 local terms energy: -383.617447 where: bonds (distance) C4'-P energy: -72.214 bonds (distance) P-C4' energy: -65.243 flat angles C4'-P-C4' energy: -79.055 flat angles P-C4'-P energy: -49.135 tors. eta vs tors. theta energy: -117.970 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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1273.651391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.651391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.318987 (E_RNA) where: Base-Base interactions energy: -912.196 where: short stacking energy: -364.688 Base-Backbone interact. energy: -0.642 local terms energy: -361.480590 where: bonds (distance) C4'-P energy: -61.839 bonds (distance) P-C4' energy: -62.780 flat angles C4'-P-C4' energy: -74.939 flat angles P-C4'-P energy: -54.095 tors. eta vs tors. theta energy: -107.828 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1179.660903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.660903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.735362 (E_RNA) where: Base-Base interactions energy: -809.447 where: short stacking energy: -358.686 Base-Backbone interact. energy: -0.626 local terms energy: -370.662588 where: bonds (distance) C4'-P energy: -60.492 bonds (distance) P-C4' energy: -71.639 flat angles C4'-P-C4' energy: -70.098 flat angles P-C4'-P energy: -53.424 tors. eta vs tors. theta energy: -115.008 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: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1102.322851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.322851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.764683 (E_RNA) where: Base-Base interactions energy: -754.654 where: short stacking energy: -331.532 Base-Backbone interact. energy: 0.341 local terms energy: -349.451382 where: bonds (distance) C4'-P energy: -65.331 bonds (distance) P-C4' energy: -62.628 flat angles C4'-P-C4' energy: -71.432 flat angles P-C4'-P energy: -59.256 tors. eta vs tors. theta energy: -90.805 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1037.019665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.019665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.892170 (E_RNA) where: Base-Base interactions energy: -735.936 where: short stacking energy: -301.520 Base-Backbone interact. energy: -2.302 local terms energy: -299.653956 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -58.594 flat angles P-C4'-P energy: -44.204 tors. eta vs tors. theta energy: -93.673 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: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1025.123351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.123351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.619005 (E_RNA) where: Base-Base interactions energy: -710.671 where: short stacking energy: -284.177 Base-Backbone interact. energy: -1.012 local terms energy: -313.935826 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -58.329 flat angles C4'-P-C4' energy: -72.801 flat angles P-C4'-P energy: -50.470 tors. eta vs tors. theta energy: -84.332 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: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -986.017193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.017193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.519352 (E_RNA) where: Base-Base interactions energy: -685.830 where: short stacking energy: -272.638 Base-Backbone interact. energy: -0.743 local terms energy: -300.947094 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -56.477 flat angles C4'-P-C4' energy: -66.132 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -85.949 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -915.600384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.600384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.603361 (E_RNA) where: Base-Base interactions energy: -649.371 where: short stacking energy: -273.494 Base-Backbone interact. energy: 0.143 local terms energy: -267.375385 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -60.176 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -41.317 tors. eta vs tors. theta energy: -70.431 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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1331.264642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.264642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.714537 (E_RNA) where: Base-Base interactions energy: -934.188 where: short stacking energy: -387.600 Base-Backbone interact. energy: -1.523 local terms energy: -396.003502 where: bonds (distance) C4'-P energy: -70.521 bonds (distance) P-C4' energy: -68.216 flat angles C4'-P-C4' energy: -85.496 flat angles P-C4'-P energy: -54.134 tors. eta vs tors. theta energy: -117.637 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: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1331.714024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.714024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.261251 (E_RNA) where: Base-Base interactions energy: -939.153 where: short stacking energy: -373.987 Base-Backbone interact. energy: -2.404 local terms energy: -390.703929 where: bonds (distance) C4'-P energy: -66.391 bonds (distance) P-C4' energy: -70.393 flat angles C4'-P-C4' energy: -79.920 flat angles P-C4'-P energy: -55.428 tors. eta vs tors. theta energy: -118.572 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1260.909068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.909068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.256236 (E_RNA) where: Base-Base interactions energy: -870.696 where: short stacking energy: -376.773 Base-Backbone interact. energy: -0.359 local terms energy: -391.201311 where: bonds (distance) C4'-P energy: -70.994 bonds (distance) P-C4' energy: -65.153 flat angles C4'-P-C4' energy: -78.474 flat angles P-C4'-P energy: -59.778 tors. eta vs tors. theta energy: -116.803 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1206.008624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.008624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.639803 (E_RNA) where: Base-Base interactions energy: -828.884 where: short stacking energy: -377.517 Base-Backbone interact. energy: 0.265 local terms energy: -379.020969 where: bonds (distance) C4'-P energy: -67.540 bonds (distance) P-C4' energy: -61.735 flat angles C4'-P-C4' energy: -72.782 flat angles P-C4'-P energy: -51.962 tors. eta vs tors. theta energy: -125.002 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: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1258.231006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.231006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.204081 (E_RNA) where: Base-Base interactions energy: -894.486 where: short stacking energy: -367.430 Base-Backbone interact. energy: 0.151 local terms energy: -364.869640 where: bonds (distance) C4'-P energy: -65.593 bonds (distance) P-C4' energy: -60.857 flat angles C4'-P-C4' energy: -74.771 flat angles P-C4'-P energy: -50.796 tors. eta vs tors. theta energy: -112.853 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: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1104.642822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.642822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.272621 (E_RNA) where: Base-Base interactions energy: -768.334 where: short stacking energy: -324.976 Base-Backbone interact. energy: -1.220 local terms energy: -336.718730 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -69.831 flat angles P-C4'-P energy: -61.605 tors. eta vs tors. theta energy: -99.770 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: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1036.272715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.272715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.545342 (E_RNA) where: Base-Base interactions energy: -719.575 where: short stacking energy: -293.378 Base-Backbone interact. energy: 2.791 local terms energy: -320.761049 where: bonds (distance) C4'-P energy: -64.256 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -69.506 flat angles P-C4'-P energy: -47.826 tors. eta vs tors. theta energy: -81.860 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1038.034640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.034640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.880881 (E_RNA) where: Base-Base interactions energy: -722.193 where: short stacking energy: -306.110 Base-Backbone interact. energy: 0.295 local terms energy: -316.982408 where: bonds (distance) C4'-P energy: -61.266 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -47.860 tors. eta vs tors. theta energy: -91.362 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: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -977.531186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.531186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.264285 (E_RNA) where: Base-Base interactions energy: -682.707 where: short stacking energy: -290.755 Base-Backbone interact. energy: -0.645 local terms energy: -297.911721 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -73.851 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -77.815 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: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -943.951248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.951248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.691448 (E_RNA) where: Base-Base interactions energy: -655.190 where: short stacking energy: -277.369 Base-Backbone interact. energy: -1.697 local terms energy: -288.804706 where: bonds (distance) C4'-P energy: -54.590 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -67.611 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -76.401 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: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1344.988898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.988898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.914012 (E_RNA) where: Base-Base interactions energy: -952.861 where: short stacking energy: -381.980 Base-Backbone interact. energy: -1.549 local terms energy: -391.503569 where: bonds (distance) C4'-P energy: -67.072 bonds (distance) P-C4' energy: -76.118 flat angles C4'-P-C4' energy: -76.477 flat angles P-C4'-P energy: -54.451 tors. eta vs tors. theta energy: -117.385 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1299.300415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.300415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.207233 (E_RNA) where: Base-Base interactions energy: -915.969 where: short stacking energy: -375.495 Base-Backbone interact. energy: -0.938 local terms energy: -383.300651 where: bonds (distance) C4'-P energy: -74.772 bonds (distance) P-C4' energy: -61.753 flat angles C4'-P-C4' energy: -80.199 flat angles P-C4'-P energy: -49.632 tors. eta vs tors. theta energy: -116.944 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: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1254.327178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.327178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.751084 (E_RNA) where: Base-Base interactions energy: -863.855 where: short stacking energy: -365.483 Base-Backbone interact. energy: -1.456 local terms energy: -389.440367 where: bonds (distance) C4'-P energy: -66.892 bonds (distance) P-C4' energy: -67.717 flat angles C4'-P-C4' energy: -83.809 flat angles P-C4'-P energy: -55.058 tors. eta vs tors. theta energy: -115.965 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1171.425137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.425137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.322592 (E_RNA) where: Base-Base interactions energy: -808.499 where: short stacking energy: -355.195 Base-Backbone interact. energy: 0.068 local terms energy: -363.891859 where: bonds (distance) C4'-P energy: -59.381 bonds (distance) P-C4' energy: -68.004 flat angles C4'-P-C4' energy: -79.243 flat angles P-C4'-P energy: -50.447 tors. eta vs tors. theta energy: -106.817 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1225.705012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.705012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.538265 (E_RNA) where: Base-Base interactions energy: -847.743 where: short stacking energy: -356.729 Base-Backbone interact. energy: -2.245 local terms energy: -377.550499 where: bonds (distance) C4'-P energy: -73.316 bonds (distance) P-C4' energy: -64.317 flat angles C4'-P-C4' energy: -69.156 flat angles P-C4'-P energy: -56.900 tors. eta vs tors. theta energy: -113.861 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: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1111.473717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.473717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.763669 (E_RNA) where: Base-Base interactions energy: -775.851 where: short stacking energy: -321.655 Base-Backbone interact. energy: -0.130 local terms energy: -336.782331 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -65.442 flat angles C4'-P-C4' energy: -62.655 flat angles P-C4'-P energy: -50.653 tors. eta vs tors. theta energy: -99.797 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: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1060.023776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.023776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.474315 (E_RNA) where: Base-Base interactions energy: -726.704 where: short stacking energy: -324.290 Base-Backbone interact. energy: -0.909 local terms energy: -333.861593 where: bonds (distance) C4'-P energy: -57.930 bonds (distance) P-C4' energy: -60.202 flat angles C4'-P-C4' energy: -66.614 flat angles P-C4'-P energy: -51.686 tors. eta vs tors. theta energy: -97.430 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1001.500203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.500203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.937489 (E_RNA) where: Base-Base interactions energy: -690.988 where: short stacking energy: -295.082 Base-Backbone interact. energy: -1.688 local terms energy: -310.261368 where: bonds (distance) C4'-P energy: -61.835 bonds (distance) P-C4' energy: -56.325 flat angles C4'-P-C4' energy: -59.804 flat angles P-C4'-P energy: -45.446 tors. eta vs tors. theta energy: -86.852 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: 306 Temperature: 1.300000 Total energy: -979.313740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.313740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.517574 (E_RNA) where: Base-Base interactions energy: -674.665 where: short stacking energy: -287.373 Base-Backbone interact. energy: -0.652 local terms energy: -305.200052 where: bonds (distance) C4'-P energy: -63.187 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -65.485 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -88.662 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -950.301853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.301853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.304041 (E_RNA) where: Base-Base interactions energy: -659.871 where: short stacking energy: -278.484 Base-Backbone interact. energy: -0.823 local terms energy: -290.610223 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -70.291 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -78.721 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: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1347.690023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.690023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.520641 (E_RNA) where: Base-Base interactions energy: -950.177 where: short stacking energy: -385.613 Base-Backbone interact. energy: -2.578 local terms energy: -395.766159 where: bonds (distance) C4'-P energy: -66.093 bonds (distance) P-C4' energy: -74.552 flat angles C4'-P-C4' energy: -87.857 flat angles P-C4'-P energy: -47.922 tors. eta vs tors. theta energy: -119.343 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: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1286.425648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.425648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.456360 (E_RNA) where: Base-Base interactions energy: -892.226 where: short stacking energy: -385.204 Base-Backbone interact. energy: -0.641 local terms energy: -394.589333 where: bonds (distance) C4'-P energy: -67.092 bonds (distance) P-C4' energy: -68.087 flat angles C4'-P-C4' energy: -84.520 flat angles P-C4'-P energy: -59.334 tors. eta vs tors. theta energy: -115.556 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: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1252.413981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.413981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.185100 (E_RNA) where: Base-Base interactions energy: -871.418 where: short stacking energy: -365.173 Base-Backbone interact. energy: -1.446 local terms energy: -381.320363 where: bonds (distance) C4'-P energy: -73.192 bonds (distance) P-C4' energy: -69.940 flat angles C4'-P-C4' energy: -74.820 flat angles P-C4'-P energy: -51.351 tors. eta vs tors. theta energy: -112.017 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: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1272.345392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.345392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.262549 (E_RNA) where: Base-Base interactions energy: -894.560 where: short stacking energy: -364.510 Base-Backbone interact. energy: -0.006 local terms energy: -378.696729 where: bonds (distance) C4'-P energy: -67.674 bonds (distance) P-C4' energy: -61.865 flat angles C4'-P-C4' energy: -76.676 flat angles P-C4'-P energy: -54.654 tors. eta vs tors. theta energy: -117.829 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: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1189.669382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.669382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.381309 (E_RNA) where: Base-Base interactions energy: -817.182 where: short stacking energy: -359.613 Base-Backbone interact. energy: 4.262 local terms energy: -377.461406 where: bonds (distance) C4'-P energy: -64.898 bonds (distance) P-C4' energy: -61.441 flat angles C4'-P-C4' energy: -79.944 flat angles P-C4'-P energy: -58.544 tors. eta vs tors. theta energy: -112.635 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1105.963945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.963945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.665746 (E_RNA) where: Base-Base interactions energy: -752.870 where: short stacking energy: -331.042 Base-Backbone interact. energy: -1.448 local terms energy: -353.348313 where: bonds (distance) C4'-P energy: -63.033 bonds (distance) P-C4' energy: -66.569 flat angles C4'-P-C4' energy: -75.275 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -103.819 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: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1064.410264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.410264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.505483 (E_RNA) where: Base-Base interactions energy: -733.766 where: short stacking energy: -307.263 Base-Backbone interact. energy: -0.713 local terms energy: -331.027116 where: bonds (distance) C4'-P energy: -60.314 bonds (distance) P-C4' energy: -61.713 flat angles C4'-P-C4' energy: -73.747 flat angles P-C4'-P energy: -44.413 tors. eta vs tors. theta energy: -90.841 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: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1008.810919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.810919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.771683 (E_RNA) where: Base-Base interactions energy: -679.518 where: short stacking energy: -295.153 Base-Backbone interact. energy: -0.086 local terms energy: -330.167613 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -70.950 flat angles C4'-P-C4' energy: -73.911 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -84.657 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -939.621465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.621465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.366981 (E_RNA) where: Base-Base interactions energy: -658.395 where: short stacking energy: -270.504 Base-Backbone interact. energy: -0.502 local terms energy: -282.470140 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -75.887 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -77.584 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: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -951.665043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.665043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.520764 (E_RNA) where: Base-Base interactions energy: -651.058 where: short stacking energy: -287.034 Base-Backbone interact. energy: 0.627 local terms energy: -303.089795 where: bonds (distance) C4'-P energy: -54.934 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -71.030 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -85.551 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: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1375.642467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.642467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.361277 (E_RNA) where: Base-Base interactions energy: -978.920 where: short stacking energy: -403.107 Base-Backbone interact. energy: -1.342 local terms energy: -396.099422 where: bonds (distance) C4'-P energy: -65.938 bonds (distance) P-C4' energy: -67.724 flat angles C4'-P-C4' energy: -89.454 flat angles P-C4'-P energy: -53.007 tors. eta vs tors. theta energy: -119.976 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1290.467203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.467203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.353013 (E_RNA) where: Base-Base interactions energy: -889.828 where: short stacking energy: -373.479 Base-Backbone interact. energy: 0.415 local terms energy: -401.940074 where: bonds (distance) C4'-P energy: -77.147 bonds (distance) P-C4' energy: -76.386 flat angles C4'-P-C4' energy: -82.331 flat angles P-C4'-P energy: -50.173 tors. eta vs tors. theta energy: -115.903 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: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1260.032225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.032225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.989327 (E_RNA) where: Base-Base interactions energy: -896.611 where: short stacking energy: -361.713 Base-Backbone interact. energy: -2.355 local terms energy: -362.023076 where: bonds (distance) C4'-P energy: -71.350 bonds (distance) P-C4' energy: -64.699 flat angles C4'-P-C4' energy: -69.237 flat angles P-C4'-P energy: -53.241 tors. eta vs tors. theta energy: -103.495 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1239.747226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.747226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.175269 (E_RNA) where: Base-Base interactions energy: -890.659 where: short stacking energy: -355.860 Base-Backbone interact. energy: -0.590 local terms energy: -348.926197 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -69.596 flat angles C4'-P-C4' energy: -71.212 flat angles P-C4'-P energy: -52.191 tors. eta vs tors. theta energy: -104.579 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: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1192.814708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.814708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.107394 (E_RNA) where: Base-Base interactions energy: -821.298 where: short stacking energy: -365.341 Base-Backbone interact. energy: -0.281 local terms energy: -372.527702 where: bonds (distance) C4'-P energy: -65.095 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -87.860 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -117.087 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: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1092.579844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.579844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.852311 (E_RNA) where: Base-Base interactions energy: -769.103 where: short stacking energy: -320.476 Base-Backbone interact. energy: -0.503 local terms energy: -325.246678 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -60.584 flat angles C4'-P-C4' energy: -75.229 flat angles P-C4'-P energy: -46.443 tors. eta vs tors. theta energy: -89.887 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1043.001631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.001631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.999825 (E_RNA) where: Base-Base interactions energy: -704.323 where: short stacking energy: -282.198 Base-Backbone interact. energy: -1.756 local terms energy: -337.920861 where: bonds (distance) C4'-P energy: -64.127 bonds (distance) P-C4' energy: -66.772 flat angles C4'-P-C4' energy: -74.390 flat angles P-C4'-P energy: -48.076 tors. eta vs tors. theta energy: -84.556 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: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1025.182480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.182480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.991317 (E_RNA) where: Base-Base interactions energy: -696.930 where: short stacking energy: -308.682 Base-Backbone interact. energy: -0.015 local terms energy: -330.046533 where: bonds (distance) C4'-P energy: -65.417 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -72.927 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -90.945 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -983.271325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.271325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.283708 (E_RNA) where: Base-Base interactions energy: -696.679 where: short stacking energy: -275.300 Base-Backbone interact. energy: 4.398 local terms energy: -292.003283 where: bonds (distance) C4'-P energy: -59.739 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -63.848 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -72.565 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: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -956.577374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.577374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.683695 (E_RNA) where: Base-Base interactions energy: -662.579 where: short stacking energy: -284.683 Base-Backbone interact. energy: -0.372 local terms energy: -294.732330 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -64.905 flat angles C4'-P-C4' energy: -65.267 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -78.810 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1354.441572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.441572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.203669 (E_RNA) where: Base-Base interactions energy: -943.224 where: short stacking energy: -392.294 Base-Backbone interact. energy: -1.863 local terms energy: -410.115864 where: bonds (distance) C4'-P energy: -76.758 bonds (distance) P-C4' energy: -74.562 flat angles C4'-P-C4' energy: -86.858 flat angles P-C4'-P energy: -56.224 tors. eta vs tors. theta energy: -115.714 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1300.614547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.614547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.283206 (E_RNA) where: Base-Base interactions energy: -900.911 where: short stacking energy: -386.536 Base-Backbone interact. energy: -1.377 local terms energy: -399.994345 where: bonds (distance) C4'-P energy: -71.486 bonds (distance) P-C4' energy: -71.120 flat angles C4'-P-C4' energy: -87.665 flat angles P-C4'-P energy: -50.829 tors. eta vs tors. theta energy: -118.895 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: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1245.132795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.132795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.131772 (E_RNA) where: Base-Base interactions energy: -872.193 where: short stacking energy: -365.946 Base-Backbone interact. energy: -2.457 local terms energy: -371.481421 where: bonds (distance) C4'-P energy: -61.828 bonds (distance) P-C4' energy: -73.508 flat angles C4'-P-C4' energy: -78.818 flat angles P-C4'-P energy: -51.156 tors. eta vs tors. theta energy: -106.171 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1255.076348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.076348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.468609 (E_RNA) where: Base-Base interactions energy: -897.585 where: short stacking energy: -362.303 Base-Backbone interact. energy: -1.766 local terms energy: -356.118016 where: bonds (distance) C4'-P energy: -61.409 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -74.024 flat angles P-C4'-P energy: -55.509 tors. eta vs tors. theta energy: -107.485 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1192.929321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.929321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.673741 (E_RNA) where: Base-Base interactions energy: -840.469 where: short stacking energy: -361.342 Base-Backbone interact. energy: -0.896 local terms energy: -352.309045 where: bonds (distance) C4'-P energy: -59.697 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -78.523 flat angles P-C4'-P energy: -45.607 tors. eta vs tors. theta energy: -115.540 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1126.739944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.739944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.830296 (E_RNA) where: Base-Base interactions energy: -791.342 where: short stacking energy: -326.554 Base-Backbone interact. energy: -1.666 local terms energy: -334.822195 where: bonds (distance) C4'-P energy: -70.063 bonds (distance) P-C4' energy: -64.607 flat angles C4'-P-C4' energy: -68.473 flat angles P-C4'-P energy: -42.710 tors. eta vs tors. theta energy: -88.969 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: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1079.869890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.869890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.671274 (E_RNA) where: Base-Base interactions energy: -748.233 where: short stacking energy: -319.767 Base-Backbone interact. energy: -0.298 local terms energy: -332.140083 where: bonds (distance) C4'-P energy: -57.262 bonds (distance) P-C4' energy: -66.103 flat angles C4'-P-C4' energy: -69.565 flat angles P-C4'-P energy: -48.006 tors. eta vs tors. theta energy: -91.204 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: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1005.932042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.932042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.401564 (E_RNA) where: Base-Base interactions energy: -713.271 where: short stacking energy: -311.938 Base-Backbone interact. energy: -0.610 local terms energy: -292.520160 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -69.707 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -90.890 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -995.005067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.005067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.675076 (E_RNA) where: Base-Base interactions energy: -702.804 where: short stacking energy: -293.954 Base-Backbone interact. energy: 1.733 local terms energy: -295.604358 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -67.262 flat angles P-C4'-P energy: -45.801 tors. eta vs tors. theta energy: -95.499 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: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -937.844806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.844806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.006015 (E_RNA) where: Base-Base interactions energy: -656.835 where: short stacking energy: -270.341 Base-Backbone interact. energy: 0.201 local terms energy: -282.371564 where: bonds (distance) C4'-P energy: -60.937 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -59.956 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -73.125 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1367.889839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.889839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.740340 (E_RNA) where: Base-Base interactions energy: -962.394 where: short stacking energy: -385.228 Base-Backbone interact. energy: -1.894 local terms energy: -404.451374 where: bonds (distance) C4'-P energy: -68.168 bonds (distance) P-C4' energy: -80.022 flat angles C4'-P-C4' energy: -79.875 flat angles P-C4'-P energy: -52.943 tors. eta vs tors. theta energy: -123.444 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1273.637409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.637409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.916776 (E_RNA) where: Base-Base interactions energy: -876.815 where: short stacking energy: -381.878 Base-Backbone interact. energy: -1.508 local terms energy: -396.593818 where: bonds (distance) C4'-P energy: -69.916 bonds (distance) P-C4' energy: -77.021 flat angles C4'-P-C4' energy: -78.501 flat angles P-C4'-P energy: -57.958 tors. eta vs tors. theta energy: -113.197 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1264.940779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.940779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.704379 (E_RNA) where: Base-Base interactions energy: -888.569 where: short stacking energy: -379.273 Base-Backbone interact. energy: -0.637 local terms energy: -376.498361 where: bonds (distance) C4'-P energy: -70.604 bonds (distance) P-C4' energy: -61.268 flat angles C4'-P-C4' energy: -81.533 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -107.454 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1236.090775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.090775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.241466 (E_RNA) where: Base-Base interactions energy: -866.881 where: short stacking energy: -364.895 Base-Backbone interact. energy: -2.461 local terms energy: -367.899161 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -70.587 flat angles C4'-P-C4' energy: -78.189 flat angles P-C4'-P energy: -51.310 tors. eta vs tors. theta energy: -113.242 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: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1207.324069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.324069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.701187 (E_RNA) where: Base-Base interactions energy: -834.279 where: short stacking energy: -372.371 Base-Backbone interact. energy: 0.128 local terms energy: -374.549951 where: bonds (distance) C4'-P energy: -68.591 bonds (distance) P-C4' energy: -61.812 flat angles C4'-P-C4' energy: -81.508 flat angles P-C4'-P energy: -52.473 tors. eta vs tors. theta energy: -110.165 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: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1167.587853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.587853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.072655 (E_RNA) where: Base-Base interactions energy: -816.300 where: short stacking energy: -333.430 Base-Backbone interact. energy: -2.469 local terms energy: -350.304019 where: bonds (distance) C4'-P energy: -69.816 bonds (distance) P-C4' energy: -65.702 flat angles C4'-P-C4' energy: -69.689 flat angles P-C4'-P energy: -43.739 tors. eta vs tors. theta energy: -101.359 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: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1080.000114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.000114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.401118 (E_RNA) where: Base-Base interactions energy: -748.028 where: short stacking energy: -313.836 Base-Backbone interact. energy: -2.154 local terms energy: -330.219522 where: bonds (distance) C4'-P energy: -60.121 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -71.115 flat angles P-C4'-P energy: -42.794 tors. eta vs tors. theta energy: -97.363 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: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1006.487538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.487538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.961695 (E_RNA) where: Base-Base interactions energy: -695.972 where: short stacking energy: -307.053 Base-Backbone interact. energy: -1.445 local terms energy: -310.545353 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -66.173 flat angles C4'-P-C4' energy: -60.926 flat angles P-C4'-P energy: -40.217 tors. eta vs tors. theta energy: -93.240 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1032.784455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.784455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.031149 (E_RNA) where: Base-Base interactions energy: -716.724 where: short stacking energy: -298.230 Base-Backbone interact. energy: -1.500 local terms energy: -315.806381 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -73.119 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -94.760 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: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -947.998291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.998291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.006552 (E_RNA) where: Base-Base interactions energy: -674.986 where: short stacking energy: -283.482 Base-Backbone interact. energy: -1.137 local terms energy: -272.882667 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -66.025 flat angles C4'-P-C4' energy: -63.730 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -72.767 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: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1348.049500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.049500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.835933 (E_RNA) where: Base-Base interactions energy: -960.851 where: short stacking energy: -391.561 Base-Backbone interact. energy: -1.157 local terms energy: -387.827718 where: bonds (distance) C4'-P energy: -62.422 bonds (distance) P-C4' energy: -80.266 flat angles C4'-P-C4' energy: -82.252 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -118.109 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: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1298.792536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.792536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.714441 (E_RNA) where: Base-Base interactions energy: -910.900 where: short stacking energy: -381.740 Base-Backbone interact. energy: -0.651 local terms energy: -388.162835 where: bonds (distance) C4'-P energy: -72.296 bonds (distance) P-C4' energy: -71.082 flat angles C4'-P-C4' energy: -79.105 flat angles P-C4'-P energy: -56.102 tors. eta vs tors. theta energy: -109.577 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: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1263.469740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.469740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.298973 (E_RNA) where: Base-Base interactions energy: -898.618 where: short stacking energy: -362.208 Base-Backbone interact. energy: 0.667 local terms energy: -367.348306 where: bonds (distance) C4'-P energy: -60.405 bonds (distance) P-C4' energy: -70.006 flat angles C4'-P-C4' energy: -80.002 flat angles P-C4'-P energy: -53.826 tors. eta vs tors. theta energy: -103.109 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1240.160734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.160734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.864023 (E_RNA) where: Base-Base interactions energy: -870.330 where: short stacking energy: -355.381 Base-Backbone interact. energy: -1.157 local terms energy: -369.377248 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -72.125 flat angles C4'-P-C4' energy: -74.840 flat angles P-C4'-P energy: -57.039 tors. eta vs tors. theta energy: -105.050 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1206.996595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.996595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.869311 (E_RNA) where: Base-Base interactions energy: -848.889 where: short stacking energy: -362.504 Base-Backbone interact. energy: -2.485 local terms energy: -357.495181 where: bonds (distance) C4'-P energy: -61.695 bonds (distance) P-C4' energy: -69.965 flat angles C4'-P-C4' energy: -71.874 flat angles P-C4'-P energy: -48.786 tors. eta vs tors. theta energy: -105.175 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: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1109.328966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.328966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.899382 (E_RNA) where: Base-Base interactions energy: -777.787 where: short stacking energy: -312.489 Base-Backbone interact. energy: 0.488 local terms energy: -334.600107 where: bonds (distance) C4'-P energy: -65.892 bonds (distance) P-C4' energy: -65.133 flat angles C4'-P-C4' energy: -65.060 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -93.955 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1094.364048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.364048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.920808 (E_RNA) where: Base-Base interactions energy: -735.138 where: short stacking energy: -295.443 Base-Backbone interact. energy: -1.569 local terms energy: -358.213490 where: bonds (distance) C4'-P energy: -67.126 bonds (distance) P-C4' energy: -71.542 flat angles C4'-P-C4' energy: -72.978 flat angles P-C4'-P energy: -58.248 tors. eta vs tors. theta energy: -88.319 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: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1110.433227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.433227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.265557 (E_RNA) where: Base-Base interactions energy: -756.531 where: short stacking energy: -326.334 Base-Backbone interact. energy: -0.495 local terms energy: -354.239398 where: bonds (distance) C4'-P energy: -65.758 bonds (distance) P-C4' energy: -59.739 flat angles C4'-P-C4' energy: -73.123 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -107.059 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: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -982.277428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.277428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.047175 (E_RNA) where: Base-Base interactions energy: -675.829 where: short stacking energy: -273.282 Base-Backbone interact. energy: -1.438 local terms energy: -306.779884 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -62.450 flat angles C4'-P-C4' energy: -66.693 flat angles P-C4'-P energy: -45.766 tors. eta vs tors. theta energy: -85.448 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: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -954.543232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.543232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.467530 (E_RNA) where: Base-Base interactions energy: -681.123 where: short stacking energy: -290.837 Base-Backbone interact. energy: -1.763 local terms energy: -272.581906 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -59.805 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -81.093 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: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1292.544112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.544112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.647052 (E_RNA) where: Base-Base interactions energy: -922.620 where: short stacking energy: -389.538 Base-Backbone interact. energy: -0.534 local terms energy: -370.493214 where: bonds (distance) C4'-P energy: -69.006 bonds (distance) P-C4' energy: -72.611 flat angles C4'-P-C4' energy: -72.807 flat angles P-C4'-P energy: -44.460 tors. eta vs tors. theta energy: -111.610 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: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1341.746177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.746177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.958977 (E_RNA) where: Base-Base interactions energy: -967.268 where: short stacking energy: -386.534 Base-Backbone interact. energy: -2.120 local terms energy: -373.571689 where: bonds (distance) C4'-P energy: -73.610 bonds (distance) P-C4' energy: -66.756 flat angles C4'-P-C4' energy: -77.813 flat angles P-C4'-P energy: -49.091 tors. eta vs tors. theta energy: -106.301 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1250.828735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.828735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.771160 (E_RNA) where: Base-Base interactions energy: -887.116 where: short stacking energy: -356.597 Base-Backbone interact. energy: 0.271 local terms energy: -365.925732 where: bonds (distance) C4'-P energy: -68.804 bonds (distance) P-C4' energy: -66.417 flat angles C4'-P-C4' energy: -75.208 flat angles P-C4'-P energy: -48.630 tors. eta vs tors. theta energy: -106.866 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1247.707333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.707333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.649363 (E_RNA) where: Base-Base interactions energy: -881.291 where: short stacking energy: -350.776 Base-Backbone interact. energy: -2.778 local terms energy: -364.580856 where: bonds (distance) C4'-P energy: -70.544 bonds (distance) P-C4' energy: -67.970 flat angles C4'-P-C4' energy: -75.969 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -105.705 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1215.507524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.507524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.642037 (E_RNA) where: Base-Base interactions energy: -863.180 where: short stacking energy: -370.038 Base-Backbone interact. energy: 0.116 local terms energy: -353.578174 where: bonds (distance) C4'-P energy: -60.205 bonds (distance) P-C4' energy: -60.653 flat angles C4'-P-C4' energy: -77.589 flat angles P-C4'-P energy: -45.620 tors. eta vs tors. theta energy: -109.511 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1166.351145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.351145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.960746 (E_RNA) where: Base-Base interactions energy: -818.028 where: short stacking energy: -335.447 Base-Backbone interact. energy: -1.368 local terms energy: -347.565070 where: bonds (distance) C4'-P energy: -57.369 bonds (distance) P-C4' energy: -64.741 flat angles C4'-P-C4' energy: -77.093 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -104.132 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1071.097437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.097437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.772399 (E_RNA) where: Base-Base interactions energy: -750.048 where: short stacking energy: -312.292 Base-Backbone interact. energy: -1.663 local terms energy: -320.061684 where: bonds (distance) C4'-P energy: -56.184 bonds (distance) P-C4' energy: -61.831 flat angles C4'-P-C4' energy: -66.667 flat angles P-C4'-P energy: -43.479 tors. eta vs tors. theta energy: -91.901 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1039.113804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.113804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.413027 (E_RNA) where: Base-Base interactions energy: -741.126 where: short stacking energy: -293.425 Base-Backbone interact. energy: -1.889 local terms energy: -298.397950 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -71.785 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -78.571 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: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -975.884099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.884099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.536789 (E_RNA) where: Base-Base interactions energy: -692.876 where: short stacking energy: -272.976 Base-Backbone interact. energy: -0.691 local terms energy: -283.969676 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -60.730 flat angles C4'-P-C4' energy: -75.486 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -74.293 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: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -964.677340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.677340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.759593 (E_RNA) where: Base-Base interactions energy: -670.875 where: short stacking energy: -284.045 Base-Backbone interact. energy: 2.446 local terms energy: -299.330718 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -58.626 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -47.696 tors. eta vs tors. theta energy: -85.146 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1312.459836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.459836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.455903 (E_RNA) where: Base-Base interactions energy: -915.573 where: short stacking energy: -390.204 Base-Backbone interact. energy: -1.417 local terms energy: -396.465768 where: bonds (distance) C4'-P energy: -69.067 bonds (distance) P-C4' energy: -68.480 flat angles C4'-P-C4' energy: -88.277 flat angles P-C4'-P energy: -60.875 tors. eta vs tors. theta energy: -109.767 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: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1326.798663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.798663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.697107 (E_RNA) where: Base-Base interactions energy: -931.844 where: short stacking energy: -380.758 Base-Backbone interact. energy: -0.009 local terms energy: -395.843488 where: bonds (distance) C4'-P energy: -75.667 bonds (distance) P-C4' energy: -70.591 flat angles C4'-P-C4' energy: -81.481 flat angles P-C4'-P energy: -53.949 tors. eta vs tors. theta energy: -114.155 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1276.404921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.404921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.684716 (E_RNA) where: Base-Base interactions energy: -906.228 where: short stacking energy: -357.485 Base-Backbone interact. energy: -0.982 local terms energy: -370.474694 where: bonds (distance) C4'-P energy: -69.355 bonds (distance) P-C4' energy: -68.385 flat angles C4'-P-C4' energy: -77.472 flat angles P-C4'-P energy: -50.507 tors. eta vs tors. theta energy: -104.756 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1255.360733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.360733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.747340 (E_RNA) where: Base-Base interactions energy: -882.721 where: short stacking energy: -380.219 Base-Backbone interact. energy: -0.519 local terms energy: -372.507131 where: bonds (distance) C4'-P energy: -63.858 bonds (distance) P-C4' energy: -58.103 flat angles C4'-P-C4' energy: -76.368 flat angles P-C4'-P energy: -52.668 tors. eta vs tors. theta energy: -121.510 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1222.728481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.728481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.988530 (E_RNA) where: Base-Base interactions energy: -873.286 where: short stacking energy: -347.557 Base-Backbone interact. energy: -1.584 local terms energy: -349.118250 where: bonds (distance) C4'-P energy: -57.181 bonds (distance) P-C4' energy: -64.261 flat angles C4'-P-C4' energy: -74.054 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -101.689 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1163.229439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.229439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.152497 (E_RNA) where: Base-Base interactions energy: -821.223 where: short stacking energy: -323.764 Base-Backbone interact. energy: -1.577 local terms energy: -342.352689 where: bonds (distance) C4'-P energy: -58.730 bonds (distance) P-C4' energy: -58.082 flat angles C4'-P-C4' energy: -76.801 flat angles P-C4'-P energy: -50.270 tors. eta vs tors. theta energy: -98.470 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1124.309696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.309696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.289668 (E_RNA) where: Base-Base interactions energy: -771.725 where: short stacking energy: -318.928 Base-Backbone interact. energy: -1.881 local terms energy: -351.683962 where: bonds (distance) C4'-P energy: -69.714 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -66.396 flat angles P-C4'-P energy: -57.827 tors. eta vs tors. theta energy: -96.519 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: 313 Temperature: 1.250000 Total energy: -1045.427685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.427685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.880291 (E_RNA) where: Base-Base interactions energy: -735.999 where: short stacking energy: -307.600 Base-Backbone interact. energy: -1.498 local terms energy: -308.383002 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -57.353 flat angles C4'-P-C4' energy: -62.613 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -90.805 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -986.040673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.040673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.804290 (E_RNA) where: Base-Base interactions energy: -699.608 where: short stacking energy: -293.982 Base-Backbone interact. energy: -1.209 local terms energy: -285.987124 where: bonds (distance) C4'-P energy: -58.110 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -62.521 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -76.129 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: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -959.140784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.140784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.960875 (E_RNA) where: Base-Base interactions energy: -657.878 where: short stacking energy: -279.468 Base-Backbone interact. energy: -0.929 local terms energy: -304.153931 where: bonds (distance) C4'-P energy: -61.394 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -67.647 flat angles P-C4'-P energy: -48.282 tors. eta vs tors. theta energy: -73.851 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1345.266376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.266376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.169607 (E_RNA) where: Base-Base interactions energy: -945.066 where: short stacking energy: -369.835 Base-Backbone interact. energy: -2.032 local terms energy: -399.071263 where: bonds (distance) C4'-P energy: -73.110 bonds (distance) P-C4' energy: -69.896 flat angles C4'-P-C4' energy: -80.855 flat angles P-C4'-P energy: -59.091 tors. eta vs tors. theta energy: -116.118 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: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1283.842691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.842691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.426275 (E_RNA) where: Base-Base interactions energy: -881.033 where: short stacking energy: -378.499 Base-Backbone interact. energy: -0.856 local terms energy: -402.537043 where: bonds (distance) C4'-P energy: -69.643 bonds (distance) P-C4' energy: -75.774 flat angles C4'-P-C4' energy: -81.603 flat angles P-C4'-P energy: -60.005 tors. eta vs tors. theta energy: -115.512 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: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1247.303730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.303730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.067836 (E_RNA) where: Base-Base interactions energy: -875.987 where: short stacking energy: -356.257 Base-Backbone interact. energy: -1.483 local terms energy: -371.597931 where: bonds (distance) C4'-P energy: -69.717 bonds (distance) P-C4' energy: -70.913 flat angles C4'-P-C4' energy: -76.643 flat angles P-C4'-P energy: -49.439 tors. eta vs tors. theta energy: -104.886 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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1254.792803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.792803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.452380 (E_RNA) where: Base-Base interactions energy: -887.494 where: short stacking energy: -368.058 Base-Backbone interact. energy: -1.094 local terms energy: -366.864560 where: bonds (distance) C4'-P energy: -64.171 bonds (distance) P-C4' energy: -74.705 flat angles C4'-P-C4' energy: -70.929 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -113.084 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1224.802683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.802683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.686431 (E_RNA) where: Base-Base interactions energy: -870.410 where: short stacking energy: -355.365 Base-Backbone interact. energy: -1.396 local terms energy: -353.880515 where: bonds (distance) C4'-P energy: -56.574 bonds (distance) P-C4' energy: -72.321 flat angles C4'-P-C4' energy: -77.041 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -104.834 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: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1170.458835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.458835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.195163 (E_RNA) where: Base-Base interactions energy: -827.652 where: short stacking energy: -323.849 Base-Backbone interact. energy: -1.238 local terms energy: -343.304908 where: bonds (distance) C4'-P energy: -60.981 bonds (distance) P-C4' energy: -61.486 flat angles C4'-P-C4' energy: -79.286 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -99.172 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: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1107.102020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.102020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.140687 (E_RNA) where: Base-Base interactions energy: -763.561 where: short stacking energy: -335.753 Base-Backbone interact. energy: 0.396 local terms energy: -345.975516 where: bonds (distance) C4'-P energy: -61.016 bonds (distance) P-C4' energy: -61.070 flat angles C4'-P-C4' energy: -75.021 flat angles P-C4'-P energy: -47.074 tors. eta vs tors. theta energy: -101.794 Dist. restrs. and SS energy: 2.039 (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: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1043.118553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.118553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.853370 (E_RNA) where: Base-Base interactions energy: -725.260 where: short stacking energy: -288.204 Base-Backbone interact. energy: -1.767 local terms energy: -316.826333 where: bonds (distance) C4'-P energy: -57.571 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -75.672 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -81.963 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1007.157126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.157126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.537970 (E_RNA) where: Base-Base interactions energy: -695.195 where: short stacking energy: -296.351 Base-Backbone interact. energy: -0.561 local terms energy: -313.781872 where: bonds (distance) C4'-P energy: -60.453 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -62.081 flat angles P-C4'-P energy: -47.726 tors. eta vs tors. theta energy: -82.060 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -949.937872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.937872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.277370 (E_RNA) where: Base-Base interactions energy: -648.793 where: short stacking energy: -273.749 Base-Backbone interact. energy: 0.484 local terms energy: -303.968529 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -69.043 flat angles P-C4'-P energy: -48.690 tors. eta vs tors. theta energy: -82.623 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1351.559526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.559526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.134682 (E_RNA) where: Base-Base interactions energy: -952.902 where: short stacking energy: -385.897 Base-Backbone interact. energy: -0.795 local terms energy: -398.438402 where: bonds (distance) C4'-P energy: -74.207 bonds (distance) P-C4' energy: -70.091 flat angles C4'-P-C4' energy: -83.192 flat angles P-C4'-P energy: -51.223 tors. eta vs tors. theta energy: -119.726 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1273.984477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.984477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.942379 (E_RNA) where: Base-Base interactions energy: -875.793 where: short stacking energy: -389.330 Base-Backbone interact. energy: -1.073 local terms energy: -398.076281 where: bonds (distance) C4'-P energy: -67.705 bonds (distance) P-C4' energy: -68.260 flat angles C4'-P-C4' energy: -82.266 flat angles P-C4'-P energy: -63.078 tors. eta vs tors. theta energy: -116.767 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1263.935446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.935446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.809300 (E_RNA) where: Base-Base interactions energy: -873.032 where: short stacking energy: -363.203 Base-Backbone interact. energy: -0.548 local terms energy: -391.228968 where: bonds (distance) C4'-P energy: -67.970 bonds (distance) P-C4' energy: -72.808 flat angles C4'-P-C4' energy: -77.503 flat angles P-C4'-P energy: -61.273 tors. eta vs tors. theta energy: -111.674 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: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1261.753520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.753520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.998394 (E_RNA) where: Base-Base interactions energy: -885.594 where: short stacking energy: -357.661 Base-Backbone interact. energy: -0.896 local terms energy: -376.508087 where: bonds (distance) C4'-P energy: -72.077 bonds (distance) P-C4' energy: -65.303 flat angles C4'-P-C4' energy: -79.350 flat angles P-C4'-P energy: -49.002 tors. eta vs tors. theta energy: -110.775 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: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1201.919549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.919549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.206349 (E_RNA) where: Base-Base interactions energy: -852.351 where: short stacking energy: -322.037 Base-Backbone interact. energy: -3.052 local terms energy: -347.803806 where: bonds (distance) C4'-P energy: -61.109 bonds (distance) P-C4' energy: -64.500 flat angles C4'-P-C4' energy: -69.872 flat angles P-C4'-P energy: -53.093 tors. eta vs tors. theta energy: -99.230 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1135.440529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.440529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.316346 (E_RNA) where: Base-Base interactions energy: -787.251 where: short stacking energy: -320.662 Base-Backbone interact. energy: -0.520 local terms energy: -348.545489 where: bonds (distance) C4'-P energy: -69.453 bonds (distance) P-C4' energy: -66.991 flat angles C4'-P-C4' energy: -73.968 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -100.046 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: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1116.453980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.453980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.232250 (E_RNA) where: Base-Base interactions energy: -781.038 where: short stacking energy: -339.217 Base-Backbone interact. energy: -0.522 local terms energy: -335.672278 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -77.750 flat angles P-C4'-P energy: -46.952 tors. eta vs tors. theta energy: -109.295 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1016.161633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.161633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.062179 (E_RNA) where: Base-Base interactions energy: -690.212 where: short stacking energy: -285.478 Base-Backbone interact. energy: -0.204 local terms energy: -326.646744 where: bonds (distance) C4'-P energy: -58.132 bonds (distance) P-C4' energy: -60.993 flat angles C4'-P-C4' energy: -67.707 flat angles P-C4'-P energy: -54.897 tors. eta vs tors. theta energy: -84.918 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: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1000.495459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.495459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.837116 (E_RNA) where: Base-Base interactions energy: -705.662 where: short stacking energy: -287.327 Base-Backbone interact. energy: -1.134 local terms energy: -295.041564 where: bonds (distance) C4'-P energy: -56.043 bonds (distance) P-C4' energy: -57.572 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -85.985 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: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -918.755251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.755251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.827539 (E_RNA) where: Base-Base interactions energy: -640.037 where: short stacking energy: -266.175 Base-Backbone interact. energy: -1.559 local terms energy: -278.232090 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -59.135 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -71.359 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: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1336.537312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.537312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.584588 (E_RNA) where: Base-Base interactions energy: -952.517 where: short stacking energy: -382.544 Base-Backbone interact. energy: -2.468 local terms energy: -382.599013 where: bonds (distance) C4'-P energy: -76.114 bonds (distance) P-C4' energy: -68.516 flat angles C4'-P-C4' energy: -75.589 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -115.681 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1286.610897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.610897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.185656 (E_RNA) where: Base-Base interactions energy: -889.956 where: short stacking energy: -374.447 Base-Backbone interact. energy: 0.656 local terms energy: -398.885826 where: bonds (distance) C4'-P energy: -65.581 bonds (distance) P-C4' energy: -73.386 flat angles C4'-P-C4' energy: -87.128 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -113.160 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1288.431365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.431365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.804063 (E_RNA) where: Base-Base interactions energy: -894.187 where: short stacking energy: -372.173 Base-Backbone interact. energy: -1.579 local terms energy: -393.038062 where: bonds (distance) C4'-P energy: -74.686 bonds (distance) P-C4' energy: -76.480 flat angles C4'-P-C4' energy: -79.042 flat angles P-C4'-P energy: -48.741 tors. eta vs tors. theta energy: -114.089 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: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1236.043866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.043866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.699348 (E_RNA) where: Base-Base interactions energy: -862.422 where: short stacking energy: -363.601 Base-Backbone interact. energy: -0.220 local terms energy: -375.057171 where: bonds (distance) C4'-P energy: -75.622 bonds (distance) P-C4' energy: -66.636 flat angles C4'-P-C4' energy: -72.741 flat angles P-C4'-P energy: -52.198 tors. eta vs tors. theta energy: -107.859 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1251.474722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.474722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.426713 (E_RNA) where: Base-Base interactions energy: -892.373 where: short stacking energy: -353.446 Base-Backbone interact. energy: -1.311 local terms energy: -358.742696 where: bonds (distance) C4'-P energy: -68.631 bonds (distance) P-C4' energy: -67.823 flat angles C4'-P-C4' energy: -75.786 flat angles P-C4'-P energy: -43.764 tors. eta vs tors. theta energy: -102.738 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1100.679079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.679079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.245467 (E_RNA) where: Base-Base interactions energy: -765.438 where: short stacking energy: -334.488 Base-Backbone interact. energy: -1.985 local terms energy: -334.822234 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -63.915 flat angles C4'-P-C4' energy: -75.282 flat angles P-C4'-P energy: -47.535 tors. eta vs tors. theta energy: -92.775 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: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1114.903316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.903316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.934793 (E_RNA) where: Base-Base interactions energy: -775.003 where: short stacking energy: -334.806 Base-Backbone interact. energy: 0.695 local terms energy: -342.626826 where: bonds (distance) C4'-P energy: -55.437 bonds (distance) P-C4' energy: -59.642 flat angles C4'-P-C4' energy: -71.253 flat angles P-C4'-P energy: -49.308 tors. eta vs tors. theta energy: -106.987 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: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1023.046017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.046017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.027167 (E_RNA) where: Base-Base interactions energy: -722.376 where: short stacking energy: -270.806 Base-Backbone interact. energy: 2.205 local terms energy: -304.855570 where: bonds (distance) C4'-P energy: -57.620 bonds (distance) P-C4' energy: -59.954 flat angles C4'-P-C4' energy: -70.813 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -75.230 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: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -982.212665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.212665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.021812 (E_RNA) where: Base-Base interactions energy: -666.910 where: short stacking energy: -289.318 Base-Backbone interact. energy: 1.536 local terms energy: -317.646975 where: bonds (distance) C4'-P energy: -62.817 bonds (distance) P-C4' energy: -63.014 flat angles C4'-P-C4' energy: -68.971 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -83.255 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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -920.977982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.977982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.081063 (E_RNA) where: Base-Base interactions energy: -648.223 where: short stacking energy: -266.426 Base-Backbone interact. energy: -0.677 local terms energy: -273.180944 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -68.586 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -62.090 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: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1361.532225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.532225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.083449 (E_RNA) where: Base-Base interactions energy: -973.119 where: short stacking energy: -381.408 Base-Backbone interact. energy: -0.797 local terms energy: -388.167265 where: bonds (distance) C4'-P energy: -70.230 bonds (distance) P-C4' energy: -74.562 flat angles C4'-P-C4' energy: -84.160 flat angles P-C4'-P energy: -54.545 tors. eta vs tors. theta energy: -104.670 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1284.244051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.244051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.546061 (E_RNA) where: Base-Base interactions energy: -904.583 where: short stacking energy: -384.176 Base-Backbone interact. energy: -0.688 local terms energy: -380.274521 where: bonds (distance) C4'-P energy: -64.079 bonds (distance) P-C4' energy: -76.877 flat angles C4'-P-C4' energy: -73.876 flat angles P-C4'-P energy: -55.625 tors. eta vs tors. theta energy: -109.818 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1282.638892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.638892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.572352 (E_RNA) where: Base-Base interactions energy: -899.896 where: short stacking energy: -374.420 Base-Backbone interact. energy: -1.373 local terms energy: -382.302727 where: bonds (distance) C4'-P energy: -64.785 bonds (distance) P-C4' energy: -59.987 flat angles C4'-P-C4' energy: -81.817 flat angles P-C4'-P energy: -59.375 tors. eta vs tors. theta energy: -116.340 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1255.655416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.655416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.170813 (E_RNA) where: Base-Base interactions energy: -897.321 where: short stacking energy: -356.739 Base-Backbone interact. energy: -1.694 local terms energy: -358.156280 where: bonds (distance) C4'-P energy: -65.730 bonds (distance) P-C4' energy: -62.313 flat angles C4'-P-C4' energy: -81.263 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -105.457 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1196.914317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.914317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.253822 (E_RNA) where: Base-Base interactions energy: -846.648 where: short stacking energy: -361.484 Base-Backbone interact. energy: -0.762 local terms energy: -350.844295 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -64.603 flat angles C4'-P-C4' energy: -77.067 flat angles P-C4'-P energy: -44.949 tors. eta vs tors. theta energy: -117.060 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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1144.749795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.749795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.961624 (E_RNA) where: Base-Base interactions energy: -790.226 where: short stacking energy: -341.582 Base-Backbone interact. energy: -1.867 local terms energy: -353.868752 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -71.685 flat angles C4'-P-C4' energy: -78.569 flat angles P-C4'-P energy: -51.943 tors. eta vs tors. theta energy: -101.363 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: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1063.532673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.532673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.623271 (E_RNA) where: Base-Base interactions energy: -713.290 where: short stacking energy: -327.888 Base-Backbone interact. energy: -1.482 local terms energy: -349.851650 where: bonds (distance) C4'-P energy: -61.044 bonds (distance) P-C4' energy: -62.893 flat angles C4'-P-C4' energy: -74.965 flat angles P-C4'-P energy: -55.834 tors. eta vs tors. theta energy: -95.116 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1004.140892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.140892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.536705 (E_RNA) where: Base-Base interactions energy: -689.243 where: short stacking energy: -283.147 Base-Backbone interact. energy: -1.734 local terms energy: -314.559781 where: bonds (distance) C4'-P energy: -61.482 bonds (distance) P-C4' energy: -62.566 flat angles C4'-P-C4' energy: -72.050 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -84.235 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: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1002.414512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.414512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.036663 (E_RNA) where: Base-Base interactions energy: -692.999 where: short stacking energy: -279.976 Base-Backbone interact. energy: -1.377 local terms energy: -308.659923 where: bonds (distance) C4'-P energy: -59.504 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -65.605 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -84.130 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: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -934.790274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.790274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.974599 (E_RNA) where: Base-Base interactions energy: -649.306 where: short stacking energy: -258.252 Base-Backbone interact. energy: -0.104 local terms energy: -286.564497 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -43.172 tors. eta vs tors. theta energy: -73.334 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1357.027201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.027201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.585632 (E_RNA) where: Base-Base interactions energy: -958.413 where: short stacking energy: -377.773 Base-Backbone interact. energy: -0.574 local terms energy: -398.599133 where: bonds (distance) C4'-P energy: -81.976 bonds (distance) P-C4' energy: -72.105 flat angles C4'-P-C4' energy: -82.000 flat angles P-C4'-P energy: -48.338 tors. eta vs tors. theta energy: -114.180 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: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1275.518907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.518907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.259211 (E_RNA) where: Base-Base interactions energy: -886.249 where: short stacking energy: -391.243 Base-Backbone interact. energy: -0.946 local terms energy: -389.063759 where: bonds (distance) C4'-P energy: -71.197 bonds (distance) P-C4' energy: -59.231 flat angles C4'-P-C4' energy: -80.092 flat angles P-C4'-P energy: -58.459 tors. eta vs tors. theta energy: -120.084 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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1290.835438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.835438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.015698 (E_RNA) where: Base-Base interactions energy: -917.161 where: short stacking energy: -358.931 Base-Backbone interact. energy: -0.798 local terms energy: -373.056580 where: bonds (distance) C4'-P energy: -67.152 bonds (distance) P-C4' energy: -76.712 flat angles C4'-P-C4' energy: -71.819 flat angles P-C4'-P energy: -51.058 tors. eta vs tors. theta energy: -106.315 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1249.729396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.729396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.522650 (E_RNA) where: Base-Base interactions energy: -868.993 where: short stacking energy: -385.359 Base-Backbone interact. energy: -2.073 local terms energy: -380.456630 where: bonds (distance) C4'-P energy: -60.879 bonds (distance) P-C4' energy: -63.979 flat angles C4'-P-C4' energy: -84.242 flat angles P-C4'-P energy: -49.361 tors. eta vs tors. theta energy: -121.995 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1186.184970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.184970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.920330 (E_RNA) where: Base-Base interactions energy: -833.645 where: short stacking energy: -337.697 Base-Backbone interact. energy: -0.917 local terms energy: -352.357677 where: bonds (distance) C4'-P energy: -66.193 bonds (distance) P-C4' energy: -64.057 flat angles C4'-P-C4' energy: -67.650 flat angles P-C4'-P energy: -54.711 tors. eta vs tors. theta energy: -99.746 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1140.131292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.131292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.133911 (E_RNA) where: Base-Base interactions energy: -793.835 where: short stacking energy: -352.994 Base-Backbone interact. energy: -0.774 local terms energy: -346.524977 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -72.902 flat angles C4'-P-C4' energy: -67.225 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -108.617 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: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1065.485749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.485749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.364668 (E_RNA) where: Base-Base interactions energy: -744.405 where: short stacking energy: -317.302 Base-Backbone interact. energy: 0.232 local terms energy: -322.192052 where: bonds (distance) C4'-P energy: -63.929 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -68.286 flat angles P-C4'-P energy: -48.149 tors. eta vs tors. theta energy: -91.493 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: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1061.085742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.085742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.928260 (E_RNA) where: Base-Base interactions energy: -739.177 where: short stacking energy: -309.426 Base-Backbone interact. energy: -0.313 local terms energy: -322.438913 where: bonds (distance) C4'-P energy: -65.613 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -66.857 flat angles P-C4'-P energy: -53.854 tors. eta vs tors. theta energy: -80.286 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: 318 Temperature: 1.300000 Total energy: -1010.098310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.098310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.460488 (E_RNA) where: Base-Base interactions energy: -709.670 where: short stacking energy: -289.250 Base-Backbone interact. energy: 1.207 local terms energy: -302.997986 where: bonds (distance) C4'-P energy: -55.069 bonds (distance) P-C4' energy: -63.309 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -81.766 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: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -915.024560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.024560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.875015 (E_RNA) where: Base-Base interactions energy: -623.164 where: short stacking energy: -284.323 Base-Backbone interact. energy: 3.241 local terms energy: -297.951792 where: bonds (distance) C4'-P energy: -55.705 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -70.254 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -76.811 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1338.157301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.157301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.622791 (E_RNA) where: Base-Base interactions energy: -940.627 where: short stacking energy: -379.199 Base-Backbone interact. energy: -4.872 local terms energy: -393.124533 where: bonds (distance) C4'-P energy: -76.916 bonds (distance) P-C4' energy: -71.867 flat angles C4'-P-C4' energy: -78.667 flat angles P-C4'-P energy: -55.443 tors. eta vs tors. theta energy: -110.232 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1335.431090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.431090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.945078 (E_RNA) where: Base-Base interactions energy: -957.391 where: short stacking energy: -384.235 Base-Backbone interact. energy: -1.355 local terms energy: -377.198444 where: bonds (distance) C4'-P energy: -66.728 bonds (distance) P-C4' energy: -63.502 flat angles C4'-P-C4' energy: -78.266 flat angles P-C4'-P energy: -55.722 tors. eta vs tors. theta energy: -112.980 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1244.627343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.627343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.899137 (E_RNA) where: Base-Base interactions energy: -851.487 where: short stacking energy: -383.735 Base-Backbone interact. energy: -1.551 local terms energy: -391.861492 where: bonds (distance) C4'-P energy: -70.475 bonds (distance) P-C4' energy: -72.970 flat angles C4'-P-C4' energy: -80.975 flat angles P-C4'-P energy: -50.070 tors. eta vs tors. theta energy: -117.370 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1240.444956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.444956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.037927 (E_RNA) where: Base-Base interactions energy: -872.249 where: short stacking energy: -365.387 Base-Backbone interact. energy: 2.262 local terms energy: -371.051222 where: bonds (distance) C4'-P energy: -68.801 bonds (distance) P-C4' energy: -71.538 flat angles C4'-P-C4' energy: -72.366 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -116.460 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: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1170.128321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.128321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.896361 (E_RNA) where: Base-Base interactions energy: -832.440 where: short stacking energy: -337.450 Base-Backbone interact. energy: -1.319 local terms energy: -337.137753 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -65.495 flat angles C4'-P-C4' energy: -69.395 flat angles P-C4'-P energy: -46.142 tors. eta vs tors. theta energy: -101.052 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1173.313864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.313864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.227012 (E_RNA) where: Base-Base interactions energy: -820.789 where: short stacking energy: -347.926 Base-Backbone interact. energy: -1.824 local terms energy: -351.613811 where: bonds (distance) C4'-P energy: -59.018 bonds (distance) P-C4' energy: -62.622 flat angles C4'-P-C4' energy: -68.650 flat angles P-C4'-P energy: -52.712 tors. eta vs tors. theta energy: -108.611 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: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1058.504948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.504948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.243066 (E_RNA) where: Base-Base interactions energy: -744.484 where: short stacking energy: -313.977 Base-Backbone interact. energy: -0.821 local terms energy: -313.937707 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -81.824 flat angles P-C4'-P energy: -49.792 tors. eta vs tors. theta energy: -82.107 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: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1037.446116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.446116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.455150 (E_RNA) where: Base-Base interactions energy: -730.731 where: short stacking energy: -305.351 Base-Backbone interact. energy: 0.014 local terms energy: -311.737760 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -59.989 flat angles C4'-P-C4' energy: -68.372 flat angles P-C4'-P energy: -43.425 tors. eta vs tors. theta energy: -93.564 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1011.856791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.856791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.732315 (E_RNA) where: Base-Base interactions energy: -722.225 where: short stacking energy: -312.755 Base-Backbone interact. energy: -1.158 local terms energy: -291.349639 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -66.334 flat angles P-C4'-P energy: -43.838 tors. eta vs tors. theta energy: -87.249 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: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -974.453655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.453655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.722025 (E_RNA) where: Base-Base interactions energy: -673.058 where: short stacking energy: -288.338 Base-Backbone interact. energy: 1.690 local terms energy: -306.353703 where: bonds (distance) C4'-P energy: -60.473 bonds (distance) P-C4' energy: -56.868 flat angles C4'-P-C4' energy: -60.472 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -85.440 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: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1346.633017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.633017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.674359 (E_RNA) where: Base-Base interactions energy: -958.938 where: short stacking energy: -396.512 Base-Backbone interact. energy: -1.994 local terms energy: -386.742506 where: bonds (distance) C4'-P energy: -71.618 bonds (distance) P-C4' energy: -67.110 flat angles C4'-P-C4' energy: -81.356 flat angles P-C4'-P energy: -48.499 tors. eta vs tors. theta energy: -118.160 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1325.246227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.246227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.708539 (E_RNA) where: Base-Base interactions energy: -940.948 where: short stacking energy: -368.287 Base-Backbone interact. energy: 0.956 local terms energy: -385.717161 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -76.698 flat angles C4'-P-C4' energy: -86.703 flat angles P-C4'-P energy: -55.205 tors. eta vs tors. theta energy: -112.876 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1269.098532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.098532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.596529 (E_RNA) where: Base-Base interactions energy: -892.220 where: short stacking energy: -366.501 Base-Backbone interact. energy: 3.927 local terms energy: -381.302885 where: bonds (distance) C4'-P energy: -59.779 bonds (distance) P-C4' energy: -75.160 flat angles C4'-P-C4' energy: -80.733 flat angles P-C4'-P energy: -58.222 tors. eta vs tors. theta energy: -107.409 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1234.298768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.298768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.577927 (E_RNA) where: Base-Base interactions energy: -862.971 where: short stacking energy: -360.308 Base-Backbone interact. energy: -0.117 local terms energy: -372.489602 where: bonds (distance) C4'-P energy: -60.700 bonds (distance) P-C4' energy: -66.251 flat angles C4'-P-C4' energy: -74.889 flat angles P-C4'-P energy: -56.333 tors. eta vs tors. theta energy: -114.317 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: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1173.930644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.930644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.220807 (E_RNA) where: Base-Base interactions energy: -812.739 where: short stacking energy: -350.257 Base-Backbone interact. energy: -1.608 local terms energy: -360.874363 where: bonds (distance) C4'-P energy: -66.676 bonds (distance) P-C4' energy: -69.184 flat angles C4'-P-C4' energy: -73.354 flat angles P-C4'-P energy: -49.083 tors. eta vs tors. theta energy: -102.577 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1184.126021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.126021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.670772 (E_RNA) where: Base-Base interactions energy: -834.112 where: short stacking energy: -341.304 Base-Backbone interact. energy: 0.068 local terms energy: -351.626830 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -63.150 flat angles C4'-P-C4' energy: -77.130 flat angles P-C4'-P energy: -57.818 tors. eta vs tors. theta energy: -99.838 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1060.177366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.177366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.473894 (E_RNA) where: Base-Base interactions energy: -730.657 where: short stacking energy: -307.976 Base-Backbone interact. energy: -0.720 local terms energy: -330.097519 where: bonds (distance) C4'-P energy: -64.297 bonds (distance) P-C4' energy: -59.226 flat angles C4'-P-C4' energy: -69.769 flat angles P-C4'-P energy: -48.929 tors. eta vs tors. theta energy: -87.876 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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1055.694606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.694606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.604779 (E_RNA) where: Base-Base interactions energy: -744.671 where: short stacking energy: -309.620 Base-Backbone interact. energy: -0.913 local terms energy: -314.020364 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -66.798 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -95.962 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -976.566277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.566277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.606003 (E_RNA) where: Base-Base interactions energy: -672.344 where: short stacking energy: -286.045 Base-Backbone interact. energy: -1.247 local terms energy: -304.014548 where: bonds (distance) C4'-P energy: -55.915 bonds (distance) P-C4' energy: -65.633 flat angles C4'-P-C4' energy: -71.508 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -71.196 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: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -947.204779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.204779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.527412 (E_RNA) where: Base-Base interactions energy: -653.240 where: short stacking energy: -276.070 Base-Backbone interact. energy: 1.949 local terms energy: -302.236705 where: bonds (distance) C4'-P energy: -59.822 bonds (distance) P-C4' energy: -61.683 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -79.616 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1324.482276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.482276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.206291 (E_RNA) where: Base-Base interactions energy: -925.758 where: short stacking energy: -379.548 Base-Backbone interact. energy: -3.051 local terms energy: -396.397748 where: bonds (distance) C4'-P energy: -61.916 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -85.178 flat angles P-C4'-P energy: -61.651 tors. eta vs tors. theta energy: -113.397 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: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1337.206316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.206316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.804362 (E_RNA) where: Base-Base interactions energy: -947.280 where: short stacking energy: -369.406 Base-Backbone interact. energy: -0.794 local terms energy: -390.729825 where: bonds (distance) C4'-P energy: -76.910 bonds (distance) P-C4' energy: -62.346 flat angles C4'-P-C4' energy: -82.520 flat angles P-C4'-P energy: -53.762 tors. eta vs tors. theta energy: -115.192 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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1260.119836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.119836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.911553 (E_RNA) where: Base-Base interactions energy: -882.385 where: short stacking energy: -358.816 Base-Backbone interact. energy: -1.013 local terms energy: -377.513556 where: bonds (distance) C4'-P energy: -63.583 bonds (distance) P-C4' energy: -67.781 flat angles C4'-P-C4' energy: -77.525 flat angles P-C4'-P energy: -57.726 tors. eta vs tors. theta energy: -110.898 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1236.320521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.320521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.877154 (E_RNA) where: Base-Base interactions energy: -877.396 where: short stacking energy: -361.785 Base-Backbone interact. energy: -0.016 local terms energy: -359.465108 where: bonds (distance) C4'-P energy: -64.935 bonds (distance) P-C4' energy: -55.131 flat angles C4'-P-C4' energy: -78.153 flat angles P-C4'-P energy: -58.079 tors. eta vs tors. theta energy: -103.168 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1184.960809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.960809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.799989 (E_RNA) where: Base-Base interactions energy: -825.713 where: short stacking energy: -343.077 Base-Backbone interact. energy: -1.482 local terms energy: -358.604999 where: bonds (distance) C4'-P energy: -67.310 bonds (distance) P-C4' energy: -67.798 flat angles C4'-P-C4' energy: -73.884 flat angles P-C4'-P energy: -46.708 tors. eta vs tors. theta energy: -102.905 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1164.515159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.515159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.299681 (E_RNA) where: Base-Base interactions energy: -820.807 where: short stacking energy: -320.757 Base-Backbone interact. energy: -0.959 local terms energy: -343.534199 where: bonds (distance) C4'-P energy: -65.271 bonds (distance) P-C4' energy: -72.078 flat angles C4'-P-C4' energy: -66.072 flat angles P-C4'-P energy: -50.056 tors. eta vs tors. theta energy: -90.057 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1066.302612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.302612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.184077 (E_RNA) where: Base-Base interactions energy: -747.483 where: short stacking energy: -317.112 Base-Backbone interact. energy: -1.758 local terms energy: -318.943174 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -63.769 flat angles C4'-P-C4' energy: -74.872 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -88.624 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: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1019.105854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.105854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.160988 (E_RNA) where: Base-Base interactions energy: -690.992 where: short stacking energy: -298.262 Base-Backbone interact. energy: -0.902 local terms energy: -328.267709 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -72.664 flat angles C4'-P-C4' energy: -64.192 flat angles P-C4'-P energy: -52.757 tors. eta vs tors. theta energy: -83.311 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: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1025.224320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.224320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.833439 (E_RNA) where: Base-Base interactions energy: -706.025 where: short stacking energy: -290.048 Base-Backbone interact. energy: -1.195 local terms energy: -318.613555 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -64.117 flat angles P-C4'-P energy: -56.280 tors. eta vs tors. theta energy: -88.356 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -920.573514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.573514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.821155 (E_RNA) where: Base-Base interactions energy: -645.801 where: short stacking energy: -263.179 Base-Backbone interact. energy: -0.860 local terms energy: -277.160289 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -53.766 flat angles C4'-P-C4' energy: -70.560 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -77.356 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1337.191812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.191812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.290811 (E_RNA) where: Base-Base interactions energy: -951.120 where: short stacking energy: -388.193 Base-Backbone interact. energy: -2.418 local terms energy: -384.753666 where: bonds (distance) C4'-P energy: -66.423 bonds (distance) P-C4' energy: -70.834 flat angles C4'-P-C4' energy: -85.967 flat angles P-C4'-P energy: -54.103 tors. eta vs tors. theta energy: -107.427 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1319.457099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.457099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.225889 (E_RNA) where: Base-Base interactions energy: -934.928 where: short stacking energy: -387.301 Base-Backbone interact. energy: -1.651 local terms energy: -383.646353 where: bonds (distance) C4'-P energy: -71.479 bonds (distance) P-C4' energy: -59.380 flat angles C4'-P-C4' energy: -78.455 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -127.952 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: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1263.732413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.732413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.231629 (E_RNA) where: Base-Base interactions energy: -904.354 where: short stacking energy: -371.420 Base-Backbone interact. energy: -0.731 local terms energy: -359.146120 where: bonds (distance) C4'-P energy: -65.379 bonds (distance) P-C4' energy: -63.383 flat angles C4'-P-C4' energy: -80.671 flat angles P-C4'-P energy: -46.309 tors. eta vs tors. theta energy: -103.404 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1239.184970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.184970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.384492 (E_RNA) where: Base-Base interactions energy: -859.381 where: short stacking energy: -357.915 Base-Backbone interact. energy: -0.325 local terms energy: -380.678461 where: bonds (distance) C4'-P energy: -68.062 bonds (distance) P-C4' energy: -65.017 flat angles C4'-P-C4' energy: -79.562 flat angles P-C4'-P energy: -58.367 tors. eta vs tors. theta energy: -109.672 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: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1212.248512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.248512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.031100 (E_RNA) where: Base-Base interactions energy: -864.934 where: short stacking energy: -375.911 Base-Backbone interact. energy: -1.956 local terms energy: -348.141006 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -75.030 flat angles P-C4'-P energy: -52.796 tors. eta vs tors. theta energy: -111.069 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: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1166.082223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.082223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.604056 (E_RNA) where: Base-Base interactions energy: -845.767 where: short stacking energy: -354.297 Base-Backbone interact. energy: -1.631 local terms energy: -319.206331 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -61.251 flat angles C4'-P-C4' energy: -64.714 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -97.282 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1103.112010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.112010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.950499 (E_RNA) where: Base-Base interactions energy: -775.662 where: short stacking energy: -310.940 Base-Backbone interact. energy: -2.035 local terms energy: -326.252907 where: bonds (distance) C4'-P energy: -62.884 bonds (distance) P-C4' energy: -63.009 flat angles C4'-P-C4' energy: -65.876 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -92.791 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: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1001.392075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.392075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.702063 (E_RNA) where: Base-Base interactions energy: -677.860 where: short stacking energy: -288.339 Base-Backbone interact. energy: 1.987 local terms energy: -326.828198 where: bonds (distance) C4'-P energy: -62.133 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -68.951 flat angles P-C4'-P energy: -50.740 tors. eta vs tors. theta energy: -86.490 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: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1017.536366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.536366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.112497 (E_RNA) where: Base-Base interactions energy: -694.370 where: short stacking energy: -297.812 Base-Backbone interact. energy: 0.293 local terms energy: -330.035767 where: bonds (distance) C4'-P energy: -61.786 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -66.332 flat angles P-C4'-P energy: -48.318 tors. eta vs tors. theta energy: -95.522 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -920.589178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.589178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.331972 (E_RNA) where: Base-Base interactions energy: -642.838 where: short stacking energy: -262.134 Base-Backbone interact. energy: -0.114 local terms energy: -280.380014 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -61.578 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -67.835 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1352.903616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.903616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.781695 (E_RNA) where: Base-Base interactions energy: -941.467 where: short stacking energy: -381.734 Base-Backbone interact. energy: -2.564 local terms energy: -409.751563 where: bonds (distance) C4'-P energy: -75.706 bonds (distance) P-C4' energy: -79.147 flat angles C4'-P-C4' energy: -78.718 flat angles P-C4'-P energy: -61.203 tors. eta vs tors. theta energy: -114.977 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: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1318.678979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.678979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.818468 (E_RNA) where: Base-Base interactions energy: -924.962 where: short stacking energy: -391.021 Base-Backbone interact. energy: -0.464 local terms energy: -394.392526 where: bonds (distance) C4'-P energy: -65.224 bonds (distance) P-C4' energy: -70.757 flat angles C4'-P-C4' energy: -79.885 flat angles P-C4'-P energy: -54.683 tors. eta vs tors. theta energy: -123.844 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1259.895546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.895546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.447386 (E_RNA) where: Base-Base interactions energy: -874.077 where: short stacking energy: -374.532 Base-Backbone interact. energy: -0.791 local terms energy: -385.579466 where: bonds (distance) C4'-P energy: -65.066 bonds (distance) P-C4' energy: -72.095 flat angles C4'-P-C4' energy: -84.817 flat angles P-C4'-P energy: -50.688 tors. eta vs tors. theta energy: -112.913 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: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1219.637197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.637197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.855759 (E_RNA) where: Base-Base interactions energy: -862.542 where: short stacking energy: -340.702 Base-Backbone interact. energy: -1.927 local terms energy: -356.387255 where: bonds (distance) C4'-P energy: -68.195 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -80.939 flat angles P-C4'-P energy: -48.740 tors. eta vs tors. theta energy: -103.212 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: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1167.764268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.764268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.327855 (E_RNA) where: Base-Base interactions energy: -812.041 where: short stacking energy: -358.624 Base-Backbone interact. energy: 0.231 local terms energy: -356.517238 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -64.505 flat angles C4'-P-C4' energy: -74.846 flat angles P-C4'-P energy: -47.849 tors. eta vs tors. theta energy: -109.028 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1172.321869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.321869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.235152 (E_RNA) where: Base-Base interactions energy: -812.996 where: short stacking energy: -357.795 Base-Backbone interact. energy: -0.979 local terms energy: -359.259632 where: bonds (distance) C4'-P energy: -67.794 bonds (distance) P-C4' energy: -61.889 flat angles C4'-P-C4' energy: -75.125 flat angles P-C4'-P energy: -48.327 tors. eta vs tors. theta energy: -106.123 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: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1073.201735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.201735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.360182 (E_RNA) where: Base-Base interactions energy: -742.693 where: short stacking energy: -297.540 Base-Backbone interact. energy: -0.505 local terms energy: -331.162436 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -60.475 flat angles C4'-P-C4' energy: -76.750 flat angles P-C4'-P energy: -51.487 tors. eta vs tors. theta energy: -87.897 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: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1051.293142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.293142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.548678 (E_RNA) where: Base-Base interactions energy: -750.209 where: short stacking energy: -302.449 Base-Backbone interact. energy: -0.433 local terms energy: -301.907270 where: bonds (distance) C4'-P energy: -60.055 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -70.850 flat angles P-C4'-P energy: -43.680 tors. eta vs tors. theta energy: -86.271 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: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -992.064166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.064166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.545267 (E_RNA) where: Base-Base interactions energy: -691.041 where: short stacking energy: -279.012 Base-Backbone interact. energy: -0.104 local terms energy: -301.399460 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -70.498 flat angles P-C4'-P energy: -46.008 tors. eta vs tors. theta energy: -84.463 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -957.585074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.585074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.231717 (E_RNA) where: Base-Base interactions energy: -666.447 where: short stacking energy: -270.625 Base-Backbone interact. energy: -1.827 local terms energy: -290.957571 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -68.837 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -77.202 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1355.359501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.359501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.320200 (E_RNA) where: Base-Base interactions energy: -952.079 where: short stacking energy: -383.019 Base-Backbone interact. energy: -1.619 local terms energy: -402.622737 where: bonds (distance) C4'-P energy: -79.040 bonds (distance) P-C4' energy: -67.266 flat angles C4'-P-C4' energy: -85.324 flat angles P-C4'-P energy: -59.038 tors. eta vs tors. theta energy: -111.955 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1303.926858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.926858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.621181 (E_RNA) where: Base-Base interactions energy: -933.420 where: short stacking energy: -383.729 Base-Backbone interact. energy: -0.986 local terms energy: -370.215427 where: bonds (distance) C4'-P energy: -68.177 bonds (distance) P-C4' energy: -61.273 flat angles C4'-P-C4' energy: -81.929 flat angles P-C4'-P energy: -49.539 tors. eta vs tors. theta energy: -109.297 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: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1269.690592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.690592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.454011 (E_RNA) where: Base-Base interactions energy: -885.169 where: short stacking energy: -364.671 Base-Backbone interact. energy: -1.583 local terms energy: -383.701980 where: bonds (distance) C4'-P energy: -73.364 bonds (distance) P-C4' energy: -63.395 flat angles C4'-P-C4' energy: -86.086 flat angles P-C4'-P energy: -49.342 tors. eta vs tors. theta energy: -111.515 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: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1231.431582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.431582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.989959 (E_RNA) where: Base-Base interactions energy: -877.078 where: short stacking energy: -361.008 Base-Backbone interact. energy: -1.592 local terms energy: -353.319253 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -62.435 flat angles C4'-P-C4' energy: -80.319 flat angles P-C4'-P energy: -51.542 tors. eta vs tors. theta energy: -106.726 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1197.594504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.594504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.524136 (E_RNA) where: Base-Base interactions energy: -839.932 where: short stacking energy: -348.916 Base-Backbone interact. energy: -0.472 local terms energy: -358.119761 where: bonds (distance) C4'-P energy: -57.190 bonds (distance) P-C4' energy: -65.544 flat angles C4'-P-C4' energy: -66.102 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -116.321 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: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1129.553222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.553222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.232519 (E_RNA) where: Base-Base interactions energy: -784.204 where: short stacking energy: -331.951 Base-Backbone interact. energy: -0.212 local terms energy: -346.816084 where: bonds (distance) C4'-P energy: -61.004 bonds (distance) P-C4' energy: -61.403 flat angles C4'-P-C4' energy: -77.949 flat angles P-C4'-P energy: -44.505 tors. eta vs tors. theta energy: -101.955 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: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1073.607165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.607165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.201833 (E_RNA) where: Base-Base interactions energy: -751.702 where: short stacking energy: -324.984 Base-Backbone interact. energy: -0.742 local terms energy: -322.758081 where: bonds (distance) C4'-P energy: -70.068 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -75.183 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -90.006 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1044.037145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.037145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.668022 (E_RNA) where: Base-Base interactions energy: -754.451 where: short stacking energy: -322.691 Base-Backbone interact. energy: -0.135 local terms energy: -293.082480 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -63.452 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -93.532 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: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -971.459086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.459086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.288916 (E_RNA) where: Base-Base interactions energy: -690.618 where: short stacking energy: -278.004 Base-Backbone interact. energy: -0.467 local terms energy: -282.204167 where: bonds (distance) C4'-P energy: -58.442 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -66.175 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -78.574 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -941.022844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.022844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.696624 (E_RNA) where: Base-Base interactions energy: -667.461 where: short stacking energy: -273.341 Base-Backbone interact. energy: -0.137 local terms energy: -274.098497 where: bonds (distance) C4'-P energy: -56.525 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -66.678 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -69.417 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1338.791607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.791607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.240031 (E_RNA) where: Base-Base interactions energy: -940.545 where: short stacking energy: -373.402 Base-Backbone interact. energy: -1.876 local terms energy: -396.819094 where: bonds (distance) C4'-P energy: -66.580 bonds (distance) P-C4' energy: -79.227 flat angles C4'-P-C4' energy: -83.004 flat angles P-C4'-P energy: -57.931 tors. eta vs tors. theta energy: -110.077 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1315.721417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.721417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.205673 (E_RNA) where: Base-Base interactions energy: -935.050 where: short stacking energy: -367.219 Base-Backbone interact. energy: -4.239 local terms energy: -376.916422 where: bonds (distance) C4'-P energy: -73.269 bonds (distance) P-C4' energy: -65.499 flat angles C4'-P-C4' energy: -70.550 flat angles P-C4'-P energy: -55.698 tors. eta vs tors. theta energy: -111.900 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: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1306.855645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.855645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.875733 (E_RNA) where: Base-Base interactions energy: -909.510 where: short stacking energy: -376.273 Base-Backbone interact. energy: 0.982 local terms energy: -401.347375 where: bonds (distance) C4'-P energy: -76.238 bonds (distance) P-C4' energy: -69.327 flat angles C4'-P-C4' energy: -90.669 flat angles P-C4'-P energy: -47.747 tors. eta vs tors. theta energy: -117.366 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: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1229.837686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.837686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.888389 (E_RNA) where: Base-Base interactions energy: -853.436 where: short stacking energy: -347.704 Base-Backbone interact. energy: -0.191 local terms energy: -377.260746 where: bonds (distance) C4'-P energy: -68.036 bonds (distance) P-C4' energy: -68.504 flat angles C4'-P-C4' energy: -76.079 flat angles P-C4'-P energy: -54.756 tors. eta vs tors. theta energy: -109.886 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1202.487297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.487297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.073667 (E_RNA) where: Base-Base interactions energy: -852.789 where: short stacking energy: -354.120 Base-Backbone interact. energy: 1.532 local terms energy: -351.816507 where: bonds (distance) C4'-P energy: -72.440 bonds (distance) P-C4' energy: -54.488 flat angles C4'-P-C4' energy: -70.258 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -105.640 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1147.239039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.239039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.206642 (E_RNA) where: Base-Base interactions energy: -813.459 where: short stacking energy: -346.895 Base-Backbone interact. energy: -0.645 local terms energy: -335.103191 where: bonds (distance) C4'-P energy: -54.024 bonds (distance) P-C4' energy: -58.085 flat angles C4'-P-C4' energy: -67.244 flat angles P-C4'-P energy: -46.697 tors. eta vs tors. theta energy: -109.053 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: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1068.226615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.226615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.095307 (E_RNA) where: Base-Base interactions energy: -757.948 where: short stacking energy: -331.143 Base-Backbone interact. energy: -1.012 local terms energy: -310.135377 where: bonds (distance) C4'-P energy: -59.719 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -52.019 tors. eta vs tors. theta energy: -96.658 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: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1056.752267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.752267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.452392 (E_RNA) where: Base-Base interactions energy: -742.560 where: short stacking energy: -322.879 Base-Backbone interact. energy: -1.679 local terms energy: -314.214149 where: bonds (distance) C4'-P energy: -65.143 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -70.160 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -90.311 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -967.818289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.818289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.396389 (E_RNA) where: Base-Base interactions energy: -662.422 where: short stacking energy: -275.588 Base-Backbone interact. energy: -1.065 local terms energy: -305.909246 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -67.388 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -87.862 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: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -921.101076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.101076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.553050 (E_RNA) where: Base-Base interactions energy: -629.751 where: short stacking energy: -268.041 Base-Backbone interact. energy: -0.929 local terms energy: -293.873556 where: bonds (distance) C4'-P energy: -57.562 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -65.345 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -73.381 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1349.171506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.171506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.661785 (E_RNA) where: Base-Base interactions energy: -951.103 where: short stacking energy: -378.666 Base-Backbone interact. energy: -1.549 local terms energy: -398.009550 where: bonds (distance) C4'-P energy: -72.229 bonds (distance) P-C4' energy: -78.093 flat angles C4'-P-C4' energy: -85.451 flat angles P-C4'-P energy: -50.092 tors. eta vs tors. theta energy: -112.145 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1321.439047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.439047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.281156 (E_RNA) where: Base-Base interactions energy: -959.621 where: short stacking energy: -360.120 Base-Backbone interact. energy: -2.830 local terms energy: -359.830618 where: bonds (distance) C4'-P energy: -56.254 bonds (distance) P-C4' energy: -67.873 flat angles C4'-P-C4' energy: -71.515 flat angles P-C4'-P energy: -59.377 tors. eta vs tors. theta energy: -104.812 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1302.925584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.925584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.655542 (E_RNA) where: Base-Base interactions energy: -902.755 where: short stacking energy: -362.663 Base-Backbone interact. energy: -1.968 local terms energy: -398.933373 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -73.767 flat angles C4'-P-C4' energy: -82.050 flat angles P-C4'-P energy: -52.263 tors. eta vs tors. theta energy: -120.337 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1234.340684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.340684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.419588 (E_RNA) where: Base-Base interactions energy: -869.353 where: short stacking energy: -368.120 Base-Backbone interact. energy: -1.281 local terms energy: -364.786055 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -66.388 flat angles C4'-P-C4' energy: -77.987 flat angles P-C4'-P energy: -54.753 tors. eta vs tors. theta energy: -111.531 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1185.558725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.558725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.776676 (E_RNA) where: Base-Base interactions energy: -833.551 where: short stacking energy: -352.484 Base-Backbone interact. energy: 2.898 local terms energy: -356.122850 where: bonds (distance) C4'-P energy: -59.380 bonds (distance) P-C4' energy: -66.260 flat angles C4'-P-C4' energy: -73.424 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -110.272 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1129.931166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.931166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.695123 (E_RNA) where: Base-Base interactions energy: -798.845 where: short stacking energy: -342.034 Base-Backbone interact. energy: -1.227 local terms energy: -331.623020 where: bonds (distance) C4'-P energy: -59.194 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -73.845 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -106.775 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: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1087.392758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.392758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.408334 (E_RNA) where: Base-Base interactions energy: -753.949 where: short stacking energy: -327.129 Base-Backbone interact. energy: -0.798 local terms energy: -333.661825 where: bonds (distance) C4'-P energy: -60.629 bonds (distance) P-C4' energy: -62.745 flat angles C4'-P-C4' energy: -71.802 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -93.163 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1037.352654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.352654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.116341 (E_RNA) where: Base-Base interactions energy: -725.876 where: short stacking energy: -307.446 Base-Backbone interact. energy: 3.286 local terms energy: -315.526269 where: bonds (distance) C4'-P energy: -61.804 bonds (distance) P-C4' energy: -58.541 flat angles C4'-P-C4' energy: -65.310 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -86.553 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: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -942.755668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.755668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.833471 (E_RNA) where: Base-Base interactions energy: -647.349 where: short stacking energy: -259.741 Base-Backbone interact. energy: -1.073 local terms energy: -295.411188 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -62.108 flat angles C4'-P-C4' energy: -70.904 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -66.591 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: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -897.329999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.329999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.126126 (E_RNA) where: Base-Base interactions energy: -630.312 where: short stacking energy: -259.434 Base-Backbone interact. energy: 2.973 local terms energy: -272.786528 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -65.496 flat angles P-C4'-P energy: -44.163 tors. eta vs tors. theta energy: -66.613 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1337.545526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.545526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.547966 (E_RNA) where: Base-Base interactions energy: -942.089 where: short stacking energy: -386.027 Base-Backbone interact. energy: -2.030 local terms energy: -394.429333 where: bonds (distance) C4'-P energy: -60.629 bonds (distance) P-C4' energy: -72.823 flat angles C4'-P-C4' energy: -84.084 flat angles P-C4'-P energy: -59.125 tors. eta vs tors. theta energy: -117.767 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1326.695896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.695896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.146017 (E_RNA) where: Base-Base interactions energy: -962.110 where: short stacking energy: -374.223 Base-Backbone interact. energy: -0.485 local terms energy: -367.550617 where: bonds (distance) C4'-P energy: -60.414 bonds (distance) P-C4' energy: -67.936 flat angles C4'-P-C4' energy: -80.040 flat angles P-C4'-P energy: -50.818 tors. eta vs tors. theta energy: -108.342 Dist. restrs. and SS energy: 3.450 (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: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1278.223532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.223532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.818224 (E_RNA) where: Base-Base interactions energy: -909.921 where: short stacking energy: -368.915 Base-Backbone interact. energy: -0.914 local terms energy: -367.982914 where: bonds (distance) C4'-P energy: -63.164 bonds (distance) P-C4' energy: -66.157 flat angles C4'-P-C4' energy: -81.588 flat angles P-C4'-P energy: -47.554 tors. eta vs tors. theta energy: -109.520 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: 327 Temperature: 1.050000 Total energy: -1221.394445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.394445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.311786 (E_RNA) where: Base-Base interactions energy: -841.263 where: short stacking energy: -361.332 Base-Backbone interact. energy: 1.263 local terms energy: -382.312302 where: bonds (distance) C4'-P energy: -70.689 bonds (distance) P-C4' energy: -68.232 flat angles C4'-P-C4' energy: -85.718 flat angles P-C4'-P energy: -50.358 tors. eta vs tors. theta energy: -107.316 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: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1172.636910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.636910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.731213 (E_RNA) where: Base-Base interactions energy: -820.516 where: short stacking energy: -348.306 Base-Backbone interact. energy: 5.058 local terms energy: -358.273382 where: bonds (distance) C4'-P energy: -57.961 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -81.588 flat angles P-C4'-P energy: -56.071 tors. eta vs tors. theta energy: -109.893 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: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1128.161386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.161386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.688365 (E_RNA) where: Base-Base interactions energy: -809.102 where: short stacking energy: -306.610 Base-Backbone interact. energy: 0.179 local terms energy: -320.765533 where: bonds (distance) C4'-P energy: -65.018 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -64.940 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -96.314 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: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1082.654266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.654266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.128012 (E_RNA) where: Base-Base interactions energy: -741.603 where: short stacking energy: -307.216 Base-Backbone interact. energy: -1.375 local terms energy: -340.149996 where: bonds (distance) C4'-P energy: -63.686 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -67.518 flat angles P-C4'-P energy: -48.804 tors. eta vs tors. theta energy: -104.993 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: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1051.138104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.138104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.064460 (E_RNA) where: Base-Base interactions energy: -731.911 where: short stacking energy: -299.781 Base-Backbone interact. energy: 0.757 local terms energy: -320.910384 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -64.358 flat angles C4'-P-C4' energy: -63.708 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -91.994 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: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -961.715174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.715174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.304391 (E_RNA) where: Base-Base interactions energy: -690.115 where: short stacking energy: -279.296 Base-Backbone interact. energy: -1.566 local terms energy: -273.623890 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -70.852 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -72.499 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -933.688110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.688110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.246631 (E_RNA) where: Base-Base interactions energy: -645.347 where: short stacking energy: -268.577 Base-Backbone interact. energy: -1.759 local terms energy: -288.141063 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -66.781 flat angles C4'-P-C4' energy: -67.896 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -69.237 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: 328 Temperature: 0.900000 Total energy: -1348.868431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.868431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.499481 (E_RNA) where: Base-Base interactions energy: -958.298 where: short stacking energy: -389.206 Base-Backbone interact. energy: -2.943 local terms energy: -388.258442 where: bonds (distance) C4'-P energy: -67.527 bonds (distance) P-C4' energy: -71.492 flat angles C4'-P-C4' energy: -77.153 flat angles P-C4'-P energy: -51.161 tors. eta vs tors. theta energy: -120.925 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: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1314.544685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.544685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.832363 (E_RNA) where: Base-Base interactions energy: -916.744 where: short stacking energy: -381.439 Base-Backbone interact. energy: -2.196 local terms energy: -399.892232 where: bonds (distance) C4'-P energy: -72.230 bonds (distance) P-C4' energy: -75.329 flat angles C4'-P-C4' energy: -80.884 flat angles P-C4'-P energy: -56.791 tors. eta vs tors. theta energy: -114.659 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: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1278.543387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.543387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.545132 (E_RNA) where: Base-Base interactions energy: -897.460 where: short stacking energy: -378.172 Base-Backbone interact. energy: -2.533 local terms energy: -379.552068 where: bonds (distance) C4'-P energy: -70.749 bonds (distance) P-C4' energy: -66.119 flat angles C4'-P-C4' energy: -82.121 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -116.723 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: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1219.454689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.454689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.377120 (E_RNA) where: Base-Base interactions energy: -857.882 where: short stacking energy: -339.002 Base-Backbone interact. energy: -1.559 local terms energy: -362.936291 where: bonds (distance) C4'-P energy: -57.740 bonds (distance) P-C4' energy: -69.542 flat angles C4'-P-C4' energy: -77.014 flat angles P-C4'-P energy: -51.667 tors. eta vs tors. theta energy: -106.973 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1213.759163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.759163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.482347 (E_RNA) where: Base-Base interactions energy: -844.575 where: short stacking energy: -374.705 Base-Backbone interact. energy: -1.260 local terms energy: -368.646647 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -68.985 flat angles C4'-P-C4' energy: -79.744 flat angles P-C4'-P energy: -48.932 tors. eta vs tors. theta energy: -119.845 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1127.341278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.341278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.404737 (E_RNA) where: Base-Base interactions energy: -791.204 where: short stacking energy: -338.015 Base-Backbone interact. energy: -0.828 local terms energy: -336.373392 where: bonds (distance) C4'-P energy: -61.645 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -71.394 flat angles P-C4'-P energy: -47.384 tors. eta vs tors. theta energy: -102.102 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: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1128.125995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.125995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.964802 (E_RNA) where: Base-Base interactions energy: -793.479 where: short stacking energy: -339.438 Base-Backbone interact. energy: 0.552 local terms energy: -336.038532 where: bonds (distance) C4'-P energy: -57.655 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -67.691 flat angles P-C4'-P energy: -54.989 tors. eta vs tors. theta energy: -103.149 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1045.195520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.195520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.936513 (E_RNA) where: Base-Base interactions energy: -727.326 where: short stacking energy: -309.486 Base-Backbone interact. energy: -0.348 local terms energy: -318.262633 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -62.462 flat angles C4'-P-C4' energy: -62.975 flat angles P-C4'-P energy: -49.605 tors. eta vs tors. theta energy: -91.752 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -990.077148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.077148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.824682 (E_RNA) where: Base-Base interactions energy: -681.485 where: short stacking energy: -294.714 Base-Backbone interact. energy: 0.946 local terms energy: -310.285749 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -62.442 flat angles P-C4'-P energy: -51.312 tors. eta vs tors. theta energy: -87.678 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: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -964.650435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.650435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.569000 (E_RNA) where: Base-Base interactions energy: -679.877 where: short stacking energy: -275.235 Base-Backbone interact. energy: -1.261 local terms energy: -286.431621 where: bonds (distance) C4'-P energy: -67.780 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -68.961 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -78.416 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: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1347.223988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.223988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.454154 (E_RNA) where: Base-Base interactions energy: -959.858 where: short stacking energy: -377.929 Base-Backbone interact. energy: -2.539 local terms energy: -387.057812 where: bonds (distance) C4'-P energy: -64.858 bonds (distance) P-C4' energy: -73.600 flat angles C4'-P-C4' energy: -83.215 flat angles P-C4'-P energy: -49.206 tors. eta vs tors. theta energy: -116.177 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1308.546006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.546006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.821063 (E_RNA) where: Base-Base interactions energy: -917.772 where: short stacking energy: -359.336 Base-Backbone interact. energy: -0.014 local terms energy: -391.035135 where: bonds (distance) C4'-P energy: -71.177 bonds (distance) P-C4' energy: -71.206 flat angles C4'-P-C4' energy: -87.331 flat angles P-C4'-P energy: -51.032 tors. eta vs tors. theta energy: -110.289 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1288.911069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.911069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.418910 (E_RNA) where: Base-Base interactions energy: -911.991 where: short stacking energy: -374.948 Base-Backbone interact. energy: -1.167 local terms energy: -376.261722 where: bonds (distance) C4'-P energy: -59.962 bonds (distance) P-C4' energy: -65.459 flat angles C4'-P-C4' energy: -80.820 flat angles P-C4'-P energy: -58.786 tors. eta vs tors. theta energy: -111.234 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1215.681928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.681928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.234122 (E_RNA) where: Base-Base interactions energy: -881.460 where: short stacking energy: -362.375 Base-Backbone interact. energy: 0.278 local terms energy: -335.052757 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -59.984 flat angles C4'-P-C4' energy: -74.149 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -107.036 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1192.299017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.299017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.120371 (E_RNA) where: Base-Base interactions energy: -864.149 where: short stacking energy: -364.514 Base-Backbone interact. energy: -0.074 local terms energy: -329.896821 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -62.513 flat angles C4'-P-C4' energy: -70.522 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -114.287 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: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1138.649622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.649622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.068672 (E_RNA) where: Base-Base interactions energy: -790.526 where: short stacking energy: -354.284 Base-Backbone interact. energy: -1.360 local terms energy: -347.183141 where: bonds (distance) C4'-P energy: -72.894 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -79.272 flat angles P-C4'-P energy: -44.545 tors. eta vs tors. theta energy: -101.643 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1074.194698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.194698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.384168 (E_RNA) where: Base-Base interactions energy: -743.055 where: short stacking energy: -324.485 Base-Backbone interact. energy: -1.339 local terms energy: -330.990440 where: bonds (distance) C4'-P energy: -59.334 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -76.084 flat angles P-C4'-P energy: -45.563 tors. eta vs tors. theta energy: -98.331 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: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -973.000777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.000777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.951452 (E_RNA) where: Base-Base interactions energy: -654.170 where: short stacking energy: -283.917 Base-Backbone interact. energy: -1.037 local terms energy: -322.745115 where: bonds (distance) C4'-P energy: -69.844 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -74.356 flat angles P-C4'-P energy: -44.719 tors. eta vs tors. theta energy: -75.956 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1016.397813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.397813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.020805 (E_RNA) where: Base-Base interactions energy: -693.939 where: short stacking energy: -287.631 Base-Backbone interact. energy: -1.506 local terms energy: -322.575205 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -67.636 flat angles P-C4'-P energy: -46.696 tors. eta vs tors. theta energy: -96.792 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: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -968.671420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.671420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.663410 (E_RNA) where: Base-Base interactions energy: -677.058 where: short stacking energy: -274.739 Base-Backbone interact. energy: 0.423 local terms energy: -293.027992 where: bonds (distance) C4'-P energy: -60.619 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -62.775 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -82.162 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: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1346.207147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.207147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.287106 (E_RNA) where: Base-Base interactions energy: -944.957 where: short stacking energy: -382.050 Base-Backbone interact. energy: -2.571 local terms energy: -400.758577 where: bonds (distance) C4'-P energy: -78.825 bonds (distance) P-C4' energy: -68.495 flat angles C4'-P-C4' energy: -82.045 flat angles P-C4'-P energy: -52.871 tors. eta vs tors. theta energy: -118.522 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1297.370423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.370423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.546447 (E_RNA) where: Base-Base interactions energy: -927.123 where: short stacking energy: -372.084 Base-Backbone interact. energy: 6.378 local terms energy: -377.800755 where: bonds (distance) C4'-P energy: -64.034 bonds (distance) P-C4' energy: -77.437 flat angles C4'-P-C4' energy: -79.126 flat angles P-C4'-P energy: -51.719 tors. eta vs tors. theta energy: -105.485 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1289.314114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.314114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.393668 (E_RNA) where: Base-Base interactions energy: -902.175 where: short stacking energy: -371.425 Base-Backbone interact. energy: 0.301 local terms energy: -388.519699 where: bonds (distance) C4'-P energy: -65.005 bonds (distance) P-C4' energy: -66.562 flat angles C4'-P-C4' energy: -84.001 flat angles P-C4'-P energy: -59.138 tors. eta vs tors. theta energy: -113.814 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1238.886507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.886507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.990775 (E_RNA) where: Base-Base interactions energy: -876.348 where: short stacking energy: -353.952 Base-Backbone interact. energy: -0.457 local terms energy: -363.186288 where: bonds (distance) C4'-P energy: -68.014 bonds (distance) P-C4' energy: -72.635 flat angles C4'-P-C4' energy: -74.228 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -107.983 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1196.582268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.582268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.092062 (E_RNA) where: Base-Base interactions energy: -840.568 where: short stacking energy: -358.366 Base-Backbone interact. energy: -0.555 local terms energy: -355.968957 where: bonds (distance) C4'-P energy: -61.250 bonds (distance) P-C4' energy: -55.130 flat angles C4'-P-C4' energy: -70.414 flat angles P-C4'-P energy: -58.153 tors. eta vs tors. theta energy: -111.022 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1124.740260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.740260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.232228 (E_RNA) where: Base-Base interactions energy: -776.035 where: short stacking energy: -343.004 Base-Backbone interact. energy: -0.305 local terms energy: -349.892863 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -72.339 flat angles C4'-P-C4' energy: -74.794 flat angles P-C4'-P energy: -50.912 tors. eta vs tors. theta energy: -101.312 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1032.015214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.015214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.983801 (E_RNA) where: Base-Base interactions energy: -719.826 where: short stacking energy: -288.258 Base-Backbone interact. energy: 1.575 local terms energy: -314.732458 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -58.599 flat angles C4'-P-C4' energy: -76.873 flat angles P-C4'-P energy: -50.521 tors. eta vs tors. theta energy: -77.195 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: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1010.179944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.179944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.315414 (E_RNA) where: Base-Base interactions energy: -691.304 where: short stacking energy: -286.552 Base-Backbone interact. energy: -0.333 local terms energy: -319.678634 where: bonds (distance) C4'-P energy: -63.502 bonds (distance) P-C4' energy: -73.603 flat angles C4'-P-C4' energy: -69.090 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -86.241 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: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1008.414778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.414778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.706522 (E_RNA) where: Base-Base interactions energy: -704.866 where: short stacking energy: -291.043 Base-Backbone interact. energy: 0.087 local terms energy: -304.927720 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -58.031 flat angles C4'-P-C4' energy: -69.140 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -85.888 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: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -933.615415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.615415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.092480 (E_RNA) where: Base-Base interactions energy: -637.677 where: short stacking energy: -260.858 Base-Backbone interact. energy: -1.521 local terms energy: -294.894199 where: bonds (distance) C4'-P energy: -59.178 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -47.251 tors. eta vs tors. theta energy: -77.201 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: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1351.945175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.945175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.756244 (E_RNA) where: Base-Base interactions energy: -955.653 where: short stacking energy: -388.219 Base-Backbone interact. energy: -2.866 local terms energy: -394.237236 where: bonds (distance) C4'-P energy: -64.618 bonds (distance) P-C4' energy: -77.198 flat angles C4'-P-C4' energy: -84.737 flat angles P-C4'-P energy: -49.525 tors. eta vs tors. theta energy: -118.160 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1310.381358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.381358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.064080 (E_RNA) where: Base-Base interactions energy: -911.425 where: short stacking energy: -390.086 Base-Backbone interact. energy: -0.625 local terms energy: -399.013369 where: bonds (distance) C4'-P energy: -67.986 bonds (distance) P-C4' energy: -72.450 flat angles C4'-P-C4' energy: -79.940 flat angles P-C4'-P energy: -66.008 tors. eta vs tors. theta energy: -112.629 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: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1256.988949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.988949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.615678 (E_RNA) where: Base-Base interactions energy: -882.868 where: short stacking energy: -364.693 Base-Backbone interact. energy: -1.575 local terms energy: -373.172153 where: bonds (distance) C4'-P energy: -65.148 bonds (distance) P-C4' energy: -65.519 flat angles C4'-P-C4' energy: -80.655 flat angles P-C4'-P energy: -53.451 tors. eta vs tors. theta energy: -108.400 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: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1245.964101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.964101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.995119 (E_RNA) where: Base-Base interactions energy: -895.506 where: short stacking energy: -360.999 Base-Backbone interact. energy: -0.955 local terms energy: -350.534183 where: bonds (distance) C4'-P energy: -56.647 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -82.573 flat angles P-C4'-P energy: -47.304 tors. eta vs tors. theta energy: -112.522 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1201.308097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.308097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.143027 (E_RNA) where: Base-Base interactions energy: -841.243 where: short stacking energy: -364.311 Base-Backbone interact. energy: -1.302 local terms energy: -359.597975 where: bonds (distance) C4'-P energy: -58.065 bonds (distance) P-C4' energy: -60.601 flat angles C4'-P-C4' energy: -75.711 flat angles P-C4'-P energy: -51.236 tors. eta vs tors. theta energy: -113.984 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: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1146.898674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.898674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.111243 (E_RNA) where: Base-Base interactions energy: -788.006 where: short stacking energy: -353.915 Base-Backbone interact. energy: -1.323 local terms energy: -357.781904 where: bonds (distance) C4'-P energy: -61.937 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -77.380 flat angles P-C4'-P energy: -55.253 tors. eta vs tors. theta energy: -110.604 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1087.872369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.872369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.158375 (E_RNA) where: Base-Base interactions energy: -744.258 where: short stacking energy: -314.615 Base-Backbone interact. energy: -0.577 local terms energy: -344.322842 where: bonds (distance) C4'-P energy: -68.244 bonds (distance) P-C4' energy: -55.449 flat angles C4'-P-C4' energy: -74.882 flat angles P-C4'-P energy: -50.683 tors. eta vs tors. theta energy: -95.065 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: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1018.639460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.639460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.315547 (E_RNA) where: Base-Base interactions energy: -699.386 where: short stacking energy: -291.888 Base-Backbone interact. energy: -0.946 local terms energy: -319.983596 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -66.523 flat angles C4'-P-C4' energy: -75.540 flat angles P-C4'-P energy: -45.001 tors. eta vs tors. theta energy: -80.267 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1043.536576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.536576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.743962 (E_RNA) where: Base-Base interactions energy: -734.828 where: short stacking energy: -332.315 Base-Backbone interact. energy: -1.280 local terms energy: -308.635793 where: bonds (distance) C4'-P energy: -61.912 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -73.363 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -87.891 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: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -951.643036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.643036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.987459 (E_RNA) where: Base-Base interactions energy: -670.523 where: short stacking energy: -281.618 Base-Backbone interact. energy: -0.673 local terms energy: -281.791629 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -66.623 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -78.438 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: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1352.186889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.186889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.625399 (E_RNA) where: Base-Base interactions energy: -946.195 where: short stacking energy: -393.472 Base-Backbone interact. energy: -1.381 local terms energy: -406.049373 where: bonds (distance) C4'-P energy: -73.915 bonds (distance) P-C4' energy: -76.804 flat angles C4'-P-C4' energy: -82.900 flat angles P-C4'-P energy: -56.373 tors. eta vs tors. theta energy: -116.057 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: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1299.021034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.021034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.004657 (E_RNA) where: Base-Base interactions energy: -903.951 where: short stacking energy: -382.846 Base-Backbone interact. energy: -0.855 local terms energy: -395.198998 where: bonds (distance) C4'-P energy: -65.986 bonds (distance) P-C4' energy: -73.529 flat angles C4'-P-C4' energy: -80.667 flat angles P-C4'-P energy: -55.603 tors. eta vs tors. theta energy: -119.414 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: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1275.001095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.001095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.855860 (E_RNA) where: Base-Base interactions energy: -890.840 where: short stacking energy: -375.369 Base-Backbone interact. energy: -1.689 local terms energy: -383.326860 where: bonds (distance) C4'-P energy: -76.859 bonds (distance) P-C4' energy: -63.841 flat angles C4'-P-C4' energy: -76.603 flat angles P-C4'-P energy: -55.883 tors. eta vs tors. theta energy: -110.141 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: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1230.900005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.900005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.606642 (E_RNA) where: Base-Base interactions energy: -871.691 where: short stacking energy: -361.863 Base-Backbone interact. energy: -0.048 local terms energy: -359.868016 where: bonds (distance) C4'-P energy: -65.893 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -76.418 flat angles P-C4'-P energy: -52.961 tors. eta vs tors. theta energy: -110.077 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1186.763310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.763310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.917368 (E_RNA) where: Base-Base interactions energy: -840.897 where: short stacking energy: -376.281 Base-Backbone interact. energy: 0.790 local terms energy: -347.809920 where: bonds (distance) C4'-P energy: -61.182 bonds (distance) P-C4' energy: -63.587 flat angles C4'-P-C4' energy: -73.888 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -108.977 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1154.346256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.346256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.138188 (E_RNA) where: Base-Base interactions energy: -798.062 where: short stacking energy: -347.196 Base-Backbone interact. energy: -0.378 local terms energy: -356.698245 where: bonds (distance) C4'-P energy: -59.693 bonds (distance) P-C4' energy: -64.655 flat angles C4'-P-C4' energy: -80.481 flat angles P-C4'-P energy: -52.479 tors. eta vs tors. theta energy: -99.390 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1070.334337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.334337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.026353 (E_RNA) where: Base-Base interactions energy: -764.462 where: short stacking energy: -296.906 Base-Backbone interact. energy: 1.883 local terms energy: -308.447429 where: bonds (distance) C4'-P energy: -63.768 bonds (distance) P-C4' energy: -61.366 flat angles C4'-P-C4' energy: -64.801 flat angles P-C4'-P energy: -48.271 tors. eta vs tors. theta energy: -70.242 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1049.251949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.251949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.466842 (E_RNA) where: Base-Base interactions energy: -733.308 where: short stacking energy: -312.489 Base-Backbone interact. energy: -0.613 local terms energy: -316.545648 where: bonds (distance) C4'-P energy: -63.258 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -68.425 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -93.369 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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1015.359573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.359573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.104392 (E_RNA) where: Base-Base interactions energy: -674.026 where: short stacking energy: -282.926 Base-Backbone interact. energy: -0.241 local terms energy: -342.838104 where: bonds (distance) C4'-P energy: -57.660 bonds (distance) P-C4' energy: -72.470 flat angles C4'-P-C4' energy: -77.438 flat angles P-C4'-P energy: -48.916 tors. eta vs tors. theta energy: -86.354 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: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -948.596321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.596321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.525245 (E_RNA) where: Base-Base interactions energy: -666.453 where: short stacking energy: -286.270 Base-Backbone interact. energy: 0.088 local terms energy: -284.160387 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -70.796 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -74.326 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: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1344.686501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.686501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.006178 (E_RNA) where: Base-Base interactions energy: -950.491 where: short stacking energy: -373.750 Base-Backbone interact. energy: -0.659 local terms energy: -394.856493 where: bonds (distance) C4'-P energy: -76.731 bonds (distance) P-C4' energy: -75.304 flat angles C4'-P-C4' energy: -81.819 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -116.916 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: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1312.639520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.639520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.131767 (E_RNA) where: Base-Base interactions energy: -932.803 where: short stacking energy: -389.045 Base-Backbone interact. energy: 0.668 local terms energy: -380.997408 where: bonds (distance) C4'-P energy: -68.709 bonds (distance) P-C4' energy: -67.572 flat angles C4'-P-C4' energy: -75.735 flat angles P-C4'-P energy: -59.309 tors. eta vs tors. theta energy: -109.672 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1286.055113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.055113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.578680 (E_RNA) where: Base-Base interactions energy: -909.777 where: short stacking energy: -395.021 Base-Backbone interact. energy: -0.720 local terms energy: -376.082032 where: bonds (distance) C4'-P energy: -55.461 bonds (distance) P-C4' energy: -70.280 flat angles C4'-P-C4' energy: -87.679 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -113.138 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1239.260339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.260339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.128470 (E_RNA) where: Base-Base interactions energy: -878.524 where: short stacking energy: -368.524 Base-Backbone interact. energy: -1.969 local terms energy: -362.635908 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -63.000 flat angles C4'-P-C4' energy: -81.196 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -112.722 Dist. restrs. and SS energy: 3.868 (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: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1204.487109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.487109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.440296 (E_RNA) where: Base-Base interactions energy: -830.284 where: short stacking energy: -363.051 Base-Backbone interact. energy: -0.128 local terms energy: -375.028606 where: bonds (distance) C4'-P energy: -68.206 bonds (distance) P-C4' energy: -58.008 flat angles C4'-P-C4' energy: -73.296 flat angles P-C4'-P energy: -54.853 tors. eta vs tors. theta energy: -120.665 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1146.372965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.372965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.939721 (E_RNA) where: Base-Base interactions energy: -795.331 where: short stacking energy: -340.806 Base-Backbone interact. energy: -0.454 local terms energy: -352.155539 where: bonds (distance) C4'-P energy: -60.764 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -78.867 flat angles P-C4'-P energy: -59.109 tors. eta vs tors. theta energy: -101.234 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1066.548481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.548481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.385083 (E_RNA) where: Base-Base interactions energy: -726.874 where: short stacking energy: -308.354 Base-Backbone interact. energy: -0.857 local terms energy: -339.653890 where: bonds (distance) C4'-P energy: -58.748 bonds (distance) P-C4' energy: -61.562 flat angles C4'-P-C4' energy: -75.731 flat angles P-C4'-P energy: -52.964 tors. eta vs tors. theta energy: -90.650 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1025.620530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.620530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.521586 (E_RNA) where: Base-Base interactions energy: -721.692 where: short stacking energy: -304.374 Base-Backbone interact. energy: 1.271 local terms energy: -306.100491 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -62.055 flat angles C4'-P-C4' energy: -64.307 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -84.434 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: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1017.351645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.351645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.732051 (E_RNA) where: Base-Base interactions energy: -700.363 where: short stacking energy: -303.206 Base-Backbone interact. energy: 1.284 local terms energy: -320.653535 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -67.719 flat angles C4'-P-C4' energy: -65.296 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -98.562 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: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -961.715727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.715727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.181139 (E_RNA) where: Base-Base interactions energy: -662.812 where: short stacking energy: -278.420 Base-Backbone interact. energy: -0.748 local terms energy: -299.620611 where: bonds (distance) C4'-P energy: -55.133 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -67.301 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -79.159 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1347.076428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.076428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.855224 (E_RNA) where: Base-Base interactions energy: -963.256 where: short stacking energy: -391.119 Base-Backbone interact. energy: -0.476 local terms energy: -384.123133 where: bonds (distance) C4'-P energy: -72.275 bonds (distance) P-C4' energy: -71.195 flat angles C4'-P-C4' energy: -74.914 flat angles P-C4'-P energy: -49.423 tors. eta vs tors. theta energy: -116.316 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1310.020076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.020076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.824701 (E_RNA) where: Base-Base interactions energy: -931.155 where: short stacking energy: -386.702 Base-Backbone interact. energy: -2.260 local terms energy: -377.409346 where: bonds (distance) C4'-P energy: -64.200 bonds (distance) P-C4' energy: -67.754 flat angles C4'-P-C4' energy: -76.486 flat angles P-C4'-P energy: -55.333 tors. eta vs tors. theta energy: -113.636 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1270.127025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.127025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.349603 (E_RNA) where: Base-Base interactions energy: -884.743 where: short stacking energy: -358.734 Base-Backbone interact. energy: -1.173 local terms energy: -384.433461 where: bonds (distance) C4'-P energy: -66.649 bonds (distance) P-C4' energy: -77.500 flat angles C4'-P-C4' energy: -73.255 flat angles P-C4'-P energy: -55.710 tors. eta vs tors. theta energy: -111.319 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1285.673458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.673458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.481066 (E_RNA) where: Base-Base interactions energy: -896.385 where: short stacking energy: -383.469 Base-Backbone interact. energy: -0.700 local terms energy: -389.396150 where: bonds (distance) C4'-P energy: -63.831 bonds (distance) P-C4' energy: -74.321 flat angles C4'-P-C4' energy: -79.622 flat angles P-C4'-P energy: -53.091 tors. eta vs tors. theta energy: -118.532 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1177.261503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.261503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.958944 (E_RNA) where: Base-Base interactions energy: -808.468 where: short stacking energy: -354.191 Base-Backbone interact. energy: -0.807 local terms energy: -368.684009 where: bonds (distance) C4'-P energy: -64.505 bonds (distance) P-C4' energy: -65.019 flat angles C4'-P-C4' energy: -72.128 flat angles P-C4'-P energy: -55.974 tors. eta vs tors. theta energy: -111.058 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1156.266127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.266127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.598568 (E_RNA) where: Base-Base interactions energy: -802.072 where: short stacking energy: -350.633 Base-Backbone interact. energy: -0.748 local terms energy: -353.778731 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -69.495 flat angles C4'-P-C4' energy: -77.397 flat angles P-C4'-P energy: -47.924 tors. eta vs tors. theta energy: -111.195 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: 334 Temperature: 1.200000 Total energy: -1035.977391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.977391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.834694 (E_RNA) where: Base-Base interactions energy: -743.252 where: short stacking energy: -300.313 Base-Backbone interact. energy: 4.313 local terms energy: -297.895077 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -77.532 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -79.533 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: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1028.249074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.249074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.152195 (E_RNA) where: Base-Base interactions energy: -709.021 where: short stacking energy: -298.617 Base-Backbone interact. energy: -0.431 local terms energy: -319.700436 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -55.938 tors. eta vs tors. theta energy: -93.897 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: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -972.377825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.377825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.325603 (E_RNA) where: Base-Base interactions energy: -670.360 where: short stacking energy: -302.952 Base-Backbone interact. energy: -0.684 local terms energy: -302.281439 where: bonds (distance) C4'-P energy: -59.273 bonds (distance) P-C4' energy: -61.322 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -89.161 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: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -941.978859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.978859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.833135 (E_RNA) where: Base-Base interactions energy: -677.066 where: short stacking energy: -263.118 Base-Backbone interact. energy: 0.508 local terms energy: -266.274701 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -73.150 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1353.412526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.412526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.964910 (E_RNA) where: Base-Base interactions energy: -950.103 where: short stacking energy: -381.985 Base-Backbone interact. energy: -0.556 local terms energy: -404.306370 where: bonds (distance) C4'-P energy: -73.670 bonds (distance) P-C4' energy: -73.165 flat angles C4'-P-C4' energy: -82.637 flat angles P-C4'-P energy: -59.476 tors. eta vs tors. theta energy: -115.359 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1283.622403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.622403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.122632 (E_RNA) where: Base-Base interactions energy: -897.936 where: short stacking energy: -373.421 Base-Backbone interact. energy: -0.529 local terms energy: -385.657839 where: bonds (distance) C4'-P energy: -69.273 bonds (distance) P-C4' energy: -68.122 flat angles C4'-P-C4' energy: -80.283 flat angles P-C4'-P energy: -55.350 tors. eta vs tors. theta energy: -112.629 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: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1277.474289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.474289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.339331 (E_RNA) where: Base-Base interactions energy: -897.046 where: short stacking energy: -372.551 Base-Backbone interact. energy: -1.307 local terms energy: -379.985963 where: bonds (distance) C4'-P energy: -63.530 bonds (distance) P-C4' energy: -72.384 flat angles C4'-P-C4' energy: -78.666 flat angles P-C4'-P energy: -51.707 tors. eta vs tors. theta energy: -113.699 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1214.221857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.221857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.318034 (E_RNA) where: Base-Base interactions energy: -855.239 where: short stacking energy: -354.033 Base-Backbone interact. energy: 0.188 local terms energy: -360.266833 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -68.394 flat angles C4'-P-C4' energy: -74.340 flat angles P-C4'-P energy: -52.487 tors. eta vs tors. theta energy: -109.560 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1215.850369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.850369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.564247 (E_RNA) where: Base-Base interactions energy: -851.992 where: short stacking energy: -366.559 Base-Backbone interact. energy: 0.286 local terms energy: -365.858688 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -65.091 flat angles C4'-P-C4' energy: -82.877 flat angles P-C4'-P energy: -46.569 tors. eta vs tors. theta energy: -114.083 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: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1143.365004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.365004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.103428 (E_RNA) where: Base-Base interactions energy: -788.017 where: short stacking energy: -333.849 Base-Backbone interact. energy: -0.144 local terms energy: -355.943147 where: bonds (distance) C4'-P energy: -59.715 bonds (distance) P-C4' energy: -65.592 flat angles C4'-P-C4' energy: -79.722 flat angles P-C4'-P energy: -44.452 tors. eta vs tors. theta energy: -106.462 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1038.740630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.740630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.753128 (E_RNA) where: Base-Base interactions energy: -698.827 where: short stacking energy: -310.610 Base-Backbone interact. energy: -2.286 local terms energy: -338.640364 where: bonds (distance) C4'-P energy: -65.049 bonds (distance) P-C4' energy: -66.740 flat angles C4'-P-C4' energy: -69.720 flat angles P-C4'-P energy: -46.678 tors. eta vs tors. theta energy: -90.454 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: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1081.470946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.470946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.061160 (E_RNA) where: Base-Base interactions energy: -736.656 where: short stacking energy: -314.188 Base-Backbone interact. energy: -0.916 local terms energy: -345.489558 where: bonds (distance) C4'-P energy: -63.298 bonds (distance) P-C4' energy: -70.114 flat angles C4'-P-C4' energy: -77.538 flat angles P-C4'-P energy: -46.401 tors. eta vs tors. theta energy: -88.139 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: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -978.063752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.063752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.353920 (E_RNA) where: Base-Base interactions energy: -660.311 where: short stacking energy: -293.152 Base-Backbone interact. energy: -1.536 local terms energy: -317.507219 where: bonds (distance) C4'-P energy: -60.446 bonds (distance) P-C4' energy: -68.646 flat angles C4'-P-C4' energy: -69.198 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -84.682 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: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -963.220836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.220836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.436339 (E_RNA) where: Base-Base interactions energy: -675.111 where: short stacking energy: -297.826 Base-Backbone interact. energy: -0.440 local terms energy: -290.884394 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -62.735 flat angles C4'-P-C4' energy: -57.672 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -84.203 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1324.303355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.303355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.868307 (E_RNA) where: Base-Base interactions energy: -935.210 where: short stacking energy: -378.500 Base-Backbone interact. energy: -2.557 local terms energy: -387.101612 where: bonds (distance) C4'-P energy: -76.135 bonds (distance) P-C4' energy: -67.072 flat angles C4'-P-C4' energy: -80.275 flat angles P-C4'-P energy: -50.750 tors. eta vs tors. theta energy: -112.870 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1335.500537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.500537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.502014 (E_RNA) where: Base-Base interactions energy: -926.898 where: short stacking energy: -382.356 Base-Backbone interact. energy: -2.055 local terms energy: -407.548747 where: bonds (distance) C4'-P energy: -79.245 bonds (distance) P-C4' energy: -78.625 flat angles C4'-P-C4' energy: -79.357 flat angles P-C4'-P energy: -60.120 tors. eta vs tors. theta energy: -110.202 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: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1302.973807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.973807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.361931 (E_RNA) where: Base-Base interactions energy: -950.651 where: short stacking energy: -370.327 Base-Backbone interact. energy: -1.772 local terms energy: -350.939855 where: bonds (distance) C4'-P energy: -70.296 bonds (distance) P-C4' energy: -62.605 flat angles C4'-P-C4' energy: -66.358 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -108.938 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1201.475479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.475479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.670248 (E_RNA) where: Base-Base interactions energy: -842.717 where: short stacking energy: -347.145 Base-Backbone interact. energy: -2.015 local terms energy: -359.938103 where: bonds (distance) C4'-P energy: -65.962 bonds (distance) P-C4' energy: -59.905 flat angles C4'-P-C4' energy: -80.537 flat angles P-C4'-P energy: -49.341 tors. eta vs tors. theta energy: -104.192 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: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1227.452372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.452372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.264077 (E_RNA) where: Base-Base interactions energy: -868.746 where: short stacking energy: -346.329 Base-Backbone interact. energy: 2.124 local terms energy: -361.642192 where: bonds (distance) C4'-P energy: -66.292 bonds (distance) P-C4' energy: -77.373 flat angles C4'-P-C4' energy: -71.777 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -107.073 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: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1141.629689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.629689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.259687 (E_RNA) where: Base-Base interactions energy: -787.532 where: short stacking energy: -338.586 Base-Backbone interact. energy: -0.591 local terms energy: -354.137141 where: bonds (distance) C4'-P energy: -66.282 bonds (distance) P-C4' energy: -66.787 flat angles C4'-P-C4' energy: -74.580 flat angles P-C4'-P energy: -47.949 tors. eta vs tors. theta energy: -98.540 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1057.314569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.314569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.008414 (E_RNA) where: Base-Base interactions energy: -732.718 where: short stacking energy: -311.274 Base-Backbone interact. energy: -0.534 local terms energy: -326.756562 where: bonds (distance) C4'-P energy: -59.749 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -67.526 flat angles P-C4'-P energy: -51.192 tors. eta vs tors. theta energy: -93.273 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: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1011.840852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.840852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.156685 (E_RNA) where: Base-Base interactions energy: -684.563 where: short stacking energy: -307.787 Base-Backbone interact. energy: -0.353 local terms energy: -328.240537 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -78.041 flat angles P-C4'-P energy: -57.189 tors. eta vs tors. theta energy: -86.070 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: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -993.961556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.961556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.900223 (E_RNA) where: Base-Base interactions energy: -686.981 where: short stacking energy: -272.061 Base-Backbone interact. energy: -1.962 local terms energy: -305.957428 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -64.310 flat angles C4'-P-C4' energy: -68.112 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -81.123 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: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -974.684507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.684507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.654396 (E_RNA) where: Base-Base interactions energy: -673.839 where: short stacking energy: -270.756 Base-Backbone interact. energy: 1.498 local terms energy: -304.313859 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -69.276 flat angles C4'-P-C4' energy: -61.047 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -79.764 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: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1310.179895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.179895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.340749 (E_RNA) where: Base-Base interactions energy: -906.253 where: short stacking energy: -376.869 Base-Backbone interact. energy: -0.396 local terms energy: -405.691839 where: bonds (distance) C4'-P energy: -78.235 bonds (distance) P-C4' energy: -75.035 flat angles C4'-P-C4' energy: -73.976 flat angles P-C4'-P energy: -60.918 tors. eta vs tors. theta energy: -117.529 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: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1324.220040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.220040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.767036 (E_RNA) where: Base-Base interactions energy: -927.767 where: short stacking energy: -383.561 Base-Backbone interact. energy: -1.430 local terms energy: -395.570479 where: bonds (distance) C4'-P energy: -76.396 bonds (distance) P-C4' energy: -67.395 flat angles C4'-P-C4' energy: -84.822 flat angles P-C4'-P energy: -54.361 tors. eta vs tors. theta energy: -112.596 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1282.629998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.629998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.660803 (E_RNA) where: Base-Base interactions energy: -913.695 where: short stacking energy: -363.848 Base-Backbone interact. energy: -1.457 local terms energy: -368.509112 where: bonds (distance) C4'-P energy: -67.246 bonds (distance) P-C4' energy: -69.361 flat angles C4'-P-C4' energy: -76.846 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -109.319 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1228.410243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.410243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.263665 (E_RNA) where: Base-Base interactions energy: -873.781 where: short stacking energy: -371.633 Base-Backbone interact. energy: -0.220 local terms energy: -356.262659 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -76.312 flat angles P-C4'-P energy: -49.321 tors. eta vs tors. theta energy: -118.521 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: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1231.170584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.170584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.917870 (E_RNA) where: Base-Base interactions energy: -859.406 where: short stacking energy: -375.393 Base-Backbone interact. energy: -0.765 local terms energy: -371.746206 where: bonds (distance) C4'-P energy: -60.552 bonds (distance) P-C4' energy: -70.094 flat angles C4'-P-C4' energy: -79.312 flat angles P-C4'-P energy: -55.625 tors. eta vs tors. theta energy: -106.163 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: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1135.567183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.567183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.099029 (E_RNA) where: Base-Base interactions energy: -781.718 where: short stacking energy: -321.137 Base-Backbone interact. energy: -0.529 local terms energy: -353.852187 where: bonds (distance) C4'-P energy: -62.399 bonds (distance) P-C4' energy: -64.477 flat angles C4'-P-C4' energy: -81.905 flat angles P-C4'-P energy: -46.839 tors. eta vs tors. theta energy: -98.232 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1057.586450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.586450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.241820 (E_RNA) where: Base-Base interactions energy: -730.849 where: short stacking energy: -286.386 Base-Backbone interact. energy: -1.019 local terms energy: -326.372902 where: bonds (distance) C4'-P energy: -57.517 bonds (distance) P-C4' energy: -71.779 flat angles C4'-P-C4' energy: -68.243 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -85.543 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: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1001.930078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.930078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.391865 (E_RNA) where: Base-Base interactions energy: -690.190 where: short stacking energy: -307.136 Base-Backbone interact. energy: -1.842 local terms energy: -311.359749 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -63.091 flat angles C4'-P-C4' energy: -70.213 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -91.909 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: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -975.200402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.200402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.805430 (E_RNA) where: Base-Base interactions energy: -688.002 where: short stacking energy: -294.979 Base-Backbone interact. energy: -0.923 local terms energy: -287.879778 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -66.664 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -85.810 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: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -957.158521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.158521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.104874 (E_RNA) where: Base-Base interactions energy: -682.754 where: short stacking energy: -283.443 Base-Backbone interact. energy: -0.395 local terms energy: -274.956458 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -57.524 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -82.263 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: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1337.437896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.437896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.645407 (E_RNA) where: Base-Base interactions energy: -947.267 where: short stacking energy: -386.659 Base-Backbone interact. energy: -1.229 local terms energy: -389.149281 where: bonds (distance) C4'-P energy: -71.215 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -78.203 flat angles P-C4'-P energy: -58.060 tors. eta vs tors. theta energy: -111.785 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1311.330435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.330435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.424729 (E_RNA) where: Base-Base interactions energy: -931.041 where: short stacking energy: -373.742 Base-Backbone interact. energy: -0.667 local terms energy: -380.717060 where: bonds (distance) C4'-P energy: -61.798 bonds (distance) P-C4' energy: -76.568 flat angles C4'-P-C4' energy: -79.124 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -118.516 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: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1257.442453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.442453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.857146 (E_RNA) where: Base-Base interactions energy: -888.158 where: short stacking energy: -379.289 Base-Backbone interact. energy: -0.840 local terms energy: -368.859645 where: bonds (distance) C4'-P energy: -66.389 bonds (distance) P-C4' energy: -65.864 flat angles C4'-P-C4' energy: -79.239 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -112.147 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1257.174406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.174406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.881193 (E_RNA) where: Base-Base interactions energy: -873.269 where: short stacking energy: -351.897 Base-Backbone interact. energy: -1.351 local terms energy: -383.261593 where: bonds (distance) C4'-P energy: -66.930 bonds (distance) P-C4' energy: -62.005 flat angles C4'-P-C4' energy: -78.571 flat angles P-C4'-P energy: -62.584 tors. eta vs tors. theta energy: -113.172 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1179.882501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.882501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.395622 (E_RNA) where: Base-Base interactions energy: -849.272 where: short stacking energy: -347.345 Base-Backbone interact. energy: 1.447 local terms energy: -333.570446 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -73.881 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -103.839 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: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1156.141591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.141591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.929942 (E_RNA) where: Base-Base interactions energy: -791.077 where: short stacking energy: -347.698 Base-Backbone interact. energy: -1.560 local terms energy: -365.293684 where: bonds (distance) C4'-P energy: -63.245 bonds (distance) P-C4' energy: -71.152 flat angles C4'-P-C4' energy: -77.776 flat angles P-C4'-P energy: -49.157 tors. eta vs tors. theta energy: -103.964 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: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1049.062704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.062704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.330485 (E_RNA) where: Base-Base interactions energy: -714.066 where: short stacking energy: -314.521 Base-Backbone interact. energy: -0.013 local terms energy: -336.251795 where: bonds (distance) C4'-P energy: -72.639 bonds (distance) P-C4' energy: -63.961 flat angles C4'-P-C4' energy: -63.083 flat angles P-C4'-P energy: -49.435 tors. eta vs tors. theta energy: -87.133 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: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -981.372700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.372700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.634963 (E_RNA) where: Base-Base interactions energy: -670.130 where: short stacking energy: -281.846 Base-Backbone interact. energy: -1.339 local terms energy: -311.166116 where: bonds (distance) C4'-P energy: -56.296 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -71.131 flat angles P-C4'-P energy: -47.532 tors. eta vs tors. theta energy: -84.512 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1037.634561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.634561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.983179 (E_RNA) where: Base-Base interactions energy: -727.282 where: short stacking energy: -333.322 Base-Backbone interact. energy: 0.226 local terms energy: -311.928032 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -70.787 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -90.732 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: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -973.477192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.477192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.061101 (E_RNA) where: Base-Base interactions energy: -666.748 where: short stacking energy: -287.382 Base-Backbone interact. energy: -1.136 local terms energy: -306.177893 where: bonds (distance) C4'-P energy: -53.404 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -66.394 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -88.360 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: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1343.457523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.457523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.313071 (E_RNA) where: Base-Base interactions energy: -939.312 where: short stacking energy: -383.392 Base-Backbone interact. energy: -2.006 local terms energy: -402.995188 where: bonds (distance) C4'-P energy: -73.218 bonds (distance) P-C4' energy: -77.958 flat angles C4'-P-C4' energy: -76.025 flat angles P-C4'-P energy: -56.722 tors. eta vs tors. theta energy: -119.073 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: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1278.602908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.602908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.204843 (E_RNA) where: Base-Base interactions energy: -879.481 where: short stacking energy: -384.431 Base-Backbone interact. energy: -0.248 local terms energy: -399.475914 where: bonds (distance) C4'-P energy: -73.970 bonds (distance) P-C4' energy: -66.227 flat angles C4'-P-C4' energy: -79.674 flat angles P-C4'-P energy: -56.017 tors. eta vs tors. theta energy: -123.587 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1278.559456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.559456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.156000 (E_RNA) where: Base-Base interactions energy: -906.472 where: short stacking energy: -367.640 Base-Backbone interact. energy: -0.617 local terms energy: -373.066822 where: bonds (distance) C4'-P energy: -63.480 bonds (distance) P-C4' energy: -65.150 flat angles C4'-P-C4' energy: -79.447 flat angles P-C4'-P energy: -50.670 tors. eta vs tors. theta energy: -114.320 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: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1273.082819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.082819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.204310 (E_RNA) where: Base-Base interactions energy: -897.935 where: short stacking energy: -358.828 Base-Backbone interact. energy: -1.735 local terms energy: -374.534491 where: bonds (distance) C4'-P energy: -59.973 bonds (distance) P-C4' energy: -68.151 flat angles C4'-P-C4' energy: -80.788 flat angles P-C4'-P energy: -51.674 tors. eta vs tors. theta energy: -113.949 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1202.685574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.685574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.810915 (E_RNA) where: Base-Base interactions energy: -853.178 where: short stacking energy: -363.472 Base-Backbone interact. energy: -0.965 local terms energy: -349.668704 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -60.178 flat angles C4'-P-C4' energy: -73.793 flat angles P-C4'-P energy: -52.792 tors. eta vs tors. theta energy: -112.281 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: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1097.639698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.639698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.675583 (E_RNA) where: Base-Base interactions energy: -752.848 where: short stacking energy: -322.984 Base-Backbone interact. energy: -0.280 local terms energy: -349.547216 where: bonds (distance) C4'-P energy: -64.459 bonds (distance) P-C4' energy: -66.857 flat angles C4'-P-C4' energy: -72.529 flat angles P-C4'-P energy: -52.495 tors. eta vs tors. theta energy: -93.207 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: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1130.539613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.539613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.472121 (E_RNA) where: Base-Base interactions energy: -775.803 where: short stacking energy: -347.464 Base-Backbone interact. energy: -0.652 local terms energy: -355.016876 where: bonds (distance) C4'-P energy: -62.949 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -75.574 flat angles P-C4'-P energy: -52.620 tors. eta vs tors. theta energy: -106.663 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: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -983.978311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.978311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.174761 (E_RNA) where: Base-Base interactions energy: -682.265 where: short stacking energy: -295.568 Base-Backbone interact. energy: -1.031 local terms energy: -301.878702 where: bonds (distance) C4'-P energy: -54.613 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -63.338 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -79.988 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -988.461860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.461860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.823039 (E_RNA) where: Base-Base interactions energy: -672.272 where: short stacking energy: -280.891 Base-Backbone interact. energy: -0.811 local terms energy: -316.740703 where: bonds (distance) C4'-P energy: -60.248 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -70.006 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -85.274 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -932.856416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.856416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.611431 (E_RNA) where: Base-Base interactions energy: -651.674 where: short stacking energy: -277.748 Base-Backbone interact. energy: -0.772 local terms energy: -281.165286 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -59.428 flat angles C4'-P-C4' energy: -67.558 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -69.884 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1337.726707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.726707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.981574 (E_RNA) where: Base-Base interactions energy: -955.383 where: short stacking energy: -386.134 Base-Backbone interact. energy: -1.365 local terms energy: -381.233467 where: bonds (distance) C4'-P energy: -74.541 bonds (distance) P-C4' energy: -62.396 flat angles C4'-P-C4' energy: -78.834 flat angles P-C4'-P energy: -53.222 tors. eta vs tors. theta energy: -112.241 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1287.945384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.945384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.137062 (E_RNA) where: Base-Base interactions energy: -885.156 where: short stacking energy: -381.428 Base-Backbone interact. energy: -0.653 local terms energy: -403.327608 where: bonds (distance) C4'-P energy: -73.743 bonds (distance) P-C4' energy: -68.161 flat angles C4'-P-C4' energy: -85.815 flat angles P-C4'-P energy: -51.945 tors. eta vs tors. theta energy: -123.664 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1267.922368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.922368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.339425 (E_RNA) where: Base-Base interactions energy: -881.523 where: short stacking energy: -366.998 Base-Backbone interact. energy: -1.747 local terms energy: -386.069659 where: bonds (distance) C4'-P energy: -66.582 bonds (distance) P-C4' energy: -69.991 flat angles C4'-P-C4' energy: -80.311 flat angles P-C4'-P energy: -60.989 tors. eta vs tors. theta energy: -108.195 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: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1247.245117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.245117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.244587 (E_RNA) where: Base-Base interactions energy: -890.367 where: short stacking energy: -355.853 Base-Backbone interact. energy: -1.161 local terms energy: -356.716422 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -65.419 flat angles C4'-P-C4' energy: -81.538 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -105.500 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1165.018095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.018095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.560108 (E_RNA) where: Base-Base interactions energy: -832.474 where: short stacking energy: -378.484 Base-Backbone interact. energy: -2.160 local terms energy: -331.926177 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -70.952 flat angles P-C4'-P energy: -47.255 tors. eta vs tors. theta energy: -115.532 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: 340 Temperature: 1.150000 Total energy: -1090.304407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.304407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.710072 (E_RNA) where: Base-Base interactions energy: -764.942 where: short stacking energy: -313.188 Base-Backbone interact. energy: 0.766 local terms energy: -326.534394 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -82.875 flat angles P-C4'-P energy: -48.960 tors. eta vs tors. theta energy: -88.447 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1135.340683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.340683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.492259 (E_RNA) where: Base-Base interactions energy: -799.802 where: short stacking energy: -341.983 Base-Backbone interact. energy: -1.690 local terms energy: -335.000461 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -60.670 flat angles C4'-P-C4' energy: -65.554 flat angles P-C4'-P energy: -52.477 tors. eta vs tors. theta energy: -104.694 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: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1029.857496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.857496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.420474 (E_RNA) where: Base-Base interactions energy: -699.080 where: short stacking energy: -281.779 Base-Backbone interact. energy: -1.672 local terms energy: -329.668521 where: bonds (distance) C4'-P energy: -67.051 bonds (distance) P-C4' energy: -61.572 flat angles C4'-P-C4' energy: -68.624 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -84.264 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1016.942749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.942749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.697301 (E_RNA) where: Base-Base interactions energy: -716.990 where: short stacking energy: -305.311 Base-Backbone interact. energy: -0.102 local terms energy: -300.605490 where: bonds (distance) C4'-P energy: -57.661 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -67.438 flat angles P-C4'-P energy: -44.741 tors. eta vs tors. theta energy: -83.108 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -990.817991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.817991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.581627 (E_RNA) where: Base-Base interactions energy: -685.515 where: short stacking energy: -295.713 Base-Backbone interact. energy: -0.024 local terms energy: -308.043167 where: bonds (distance) C4'-P energy: -56.528 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -80.189 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -84.079 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: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1331.964330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.964330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.741656 (E_RNA) where: Base-Base interactions energy: -935.270 where: short stacking energy: -383.581 Base-Backbone interact. energy: -1.769 local terms energy: -395.703127 where: bonds (distance) C4'-P energy: -72.530 bonds (distance) P-C4' energy: -70.241 flat angles C4'-P-C4' energy: -82.861 flat angles P-C4'-P energy: -57.029 tors. eta vs tors. theta energy: -113.042 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: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1288.026304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.026304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.730568 (E_RNA) where: Base-Base interactions energy: -909.526 where: short stacking energy: -371.243 Base-Backbone interact. energy: -1.282 local terms energy: -377.922396 where: bonds (distance) C4'-P energy: -70.767 bonds (distance) P-C4' energy: -74.027 flat angles C4'-P-C4' energy: -75.020 flat angles P-C4'-P energy: -47.122 tors. eta vs tors. theta energy: -110.987 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1248.149965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.149965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.621641 (E_RNA) where: Base-Base interactions energy: -873.953 where: short stacking energy: -374.174 Base-Backbone interact. energy: -1.517 local terms energy: -374.151918 where: bonds (distance) C4'-P energy: -62.567 bonds (distance) P-C4' energy: -66.841 flat angles C4'-P-C4' energy: -80.487 flat angles P-C4'-P energy: -50.858 tors. eta vs tors. theta energy: -113.399 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: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1269.787681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.787681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.374071 (E_RNA) where: Base-Base interactions energy: -912.804 where: short stacking energy: -356.598 Base-Backbone interact. energy: 0.006 local terms energy: -358.576134 where: bonds (distance) C4'-P energy: -71.285 bonds (distance) P-C4' energy: -64.628 flat angles C4'-P-C4' energy: -70.609 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -107.367 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: 341 Temperature: 1.100000 Total energy: -1186.018055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.018055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.627927 (E_RNA) where: Base-Base interactions energy: -837.278 where: short stacking energy: -354.364 Base-Backbone interact. energy: -0.046 local terms energy: -350.304119 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -70.881 flat angles C4'-P-C4' energy: -71.859 flat angles P-C4'-P energy: -53.905 tors. eta vs tors. theta energy: -105.290 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1114.007293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.007293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.492577 (E_RNA) where: Base-Base interactions energy: -755.130 where: short stacking energy: -337.705 Base-Backbone interact. energy: -1.734 local terms energy: -357.628501 where: bonds (distance) C4'-P energy: -60.675 bonds (distance) P-C4' energy: -67.751 flat angles C4'-P-C4' energy: -77.502 flat angles P-C4'-P energy: -48.603 tors. eta vs tors. theta energy: -103.097 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: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1045.664750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.664750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.674262 (E_RNA) where: Base-Base interactions energy: -723.531 where: short stacking energy: -310.588 Base-Backbone interact. energy: -0.632 local terms energy: -322.511197 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -61.781 flat angles C4'-P-C4' energy: -77.240 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -89.332 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: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1007.005466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.005466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.592859 (E_RNA) where: Base-Base interactions energy: -698.366 where: short stacking energy: -292.921 Base-Backbone interact. energy: -1.718 local terms energy: -307.509131 where: bonds (distance) C4'-P energy: -61.133 bonds (distance) P-C4' energy: -61.592 flat angles C4'-P-C4' energy: -71.940 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -78.224 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: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -996.764534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.764534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.189080 (E_RNA) where: Base-Base interactions energy: -704.998 where: short stacking energy: -280.571 Base-Backbone interact. energy: 1.469 local terms energy: -293.660397 where: bonds (distance) C4'-P energy: -54.750 bonds (distance) P-C4' energy: -67.692 flat angles C4'-P-C4' energy: -69.288 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -71.170 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -932.687238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.687238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.502627 (E_RNA) where: Base-Base interactions energy: -652.854 where: short stacking energy: -266.879 Base-Backbone interact. energy: 0.894 local terms energy: -286.542016 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -66.894 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -68.957 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1348.648297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.648297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.800639 (E_RNA) where: Base-Base interactions energy: -949.620 where: short stacking energy: -388.424 Base-Backbone interact. energy: -1.093 local terms energy: -399.087674 where: bonds (distance) C4'-P energy: -64.665 bonds (distance) P-C4' energy: -73.904 flat angles C4'-P-C4' energy: -82.615 flat angles P-C4'-P energy: -61.365 tors. eta vs tors. theta energy: -116.538 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1274.975861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.975861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.847928 (E_RNA) where: Base-Base interactions energy: -900.492 where: short stacking energy: -370.409 Base-Backbone interact. energy: 0.848 local terms energy: -377.204637 where: bonds (distance) C4'-P energy: -71.866 bonds (distance) P-C4' energy: -64.100 flat angles C4'-P-C4' energy: -74.826 flat angles P-C4'-P energy: -58.217 tors. eta vs tors. theta energy: -108.195 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1295.623307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.623307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.520418 (E_RNA) where: Base-Base interactions energy: -907.093 where: short stacking energy: -374.424 Base-Backbone interact. energy: -1.652 local terms energy: -387.776044 where: bonds (distance) C4'-P energy: -70.475 bonds (distance) P-C4' energy: -70.182 flat angles C4'-P-C4' energy: -75.804 flat angles P-C4'-P energy: -52.510 tors. eta vs tors. theta energy: -118.805 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1243.823214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.823214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.074516 (E_RNA) where: Base-Base interactions energy: -866.928 where: short stacking energy: -358.750 Base-Backbone interact. energy: -0.488 local terms energy: -377.658579 where: bonds (distance) C4'-P energy: -62.139 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -74.239 flat angles P-C4'-P energy: -69.537 tors. eta vs tors. theta energy: -115.452 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1175.960857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.960857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.750410 (E_RNA) where: Base-Base interactions energy: -824.086 where: short stacking energy: -357.179 Base-Backbone interact. energy: -0.354 local terms energy: -352.310521 where: bonds (distance) C4'-P energy: -59.202 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -74.229 flat angles P-C4'-P energy: -52.729 tors. eta vs tors. theta energy: -108.891 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1138.140697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.140697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.145768 (E_RNA) where: Base-Base interactions energy: -805.371 where: short stacking energy: -327.616 Base-Backbone interact. energy: -0.560 local terms energy: -333.214409 where: bonds (distance) C4'-P energy: -60.549 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -75.523 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -96.046 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: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1052.884510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.884510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.266713 (E_RNA) where: Base-Base interactions energy: -729.582 where: short stacking energy: -313.012 Base-Backbone interact. energy: -2.189 local terms energy: -322.495043 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -67.558 flat angles C4'-P-C4' energy: -74.924 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -83.856 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: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1033.900831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.900831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.785291 (E_RNA) where: Base-Base interactions energy: -719.634 where: short stacking energy: -292.521 Base-Backbone interact. energy: -3.591 local terms energy: -311.560515 where: bonds (distance) C4'-P energy: -56.003 bonds (distance) P-C4' energy: -65.044 flat angles C4'-P-C4' energy: -68.890 flat angles P-C4'-P energy: -44.279 tors. eta vs tors. theta energy: -77.345 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: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -990.551670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.551670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.825880 (E_RNA) where: Base-Base interactions energy: -690.264 where: short stacking energy: -298.188 Base-Backbone interact. energy: -0.863 local terms energy: -300.699075 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -65.596 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -84.659 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: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -955.959031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.959031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.964021 (E_RNA) where: Base-Base interactions energy: -649.847 where: short stacking energy: -274.848 Base-Backbone interact. energy: -2.272 local terms energy: -305.844365 where: bonds (distance) C4'-P energy: -62.242 bonds (distance) P-C4' energy: -60.007 flat angles C4'-P-C4' energy: -68.312 flat angles P-C4'-P energy: -44.804 tors. eta vs tors. theta energy: -70.479 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1341.897603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.897603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.494924 (E_RNA) where: Base-Base interactions energy: -959.177 where: short stacking energy: -386.819 Base-Backbone interact. energy: -1.863 local terms energy: -381.454758 where: bonds (distance) C4'-P energy: -76.340 bonds (distance) P-C4' energy: -73.895 flat angles C4'-P-C4' energy: -69.395 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -113.952 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1308.512811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.512811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.182636 (E_RNA) where: Base-Base interactions energy: -902.339 where: short stacking energy: -384.524 Base-Backbone interact. energy: -1.682 local terms energy: -405.161658 where: bonds (distance) C4'-P energy: -57.623 bonds (distance) P-C4' energy: -73.605 flat angles C4'-P-C4' energy: -90.218 flat angles P-C4'-P energy: -64.398 tors. eta vs tors. theta energy: -119.317 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1257.962303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.962303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.171757 (E_RNA) where: Base-Base interactions energy: -890.255 where: short stacking energy: -363.725 Base-Backbone interact. energy: -2.660 local terms energy: -366.256713 where: bonds (distance) C4'-P energy: -68.026 bonds (distance) P-C4' energy: -63.188 flat angles C4'-P-C4' energy: -81.184 flat angles P-C4'-P energy: -51.421 tors. eta vs tors. theta energy: -102.438 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1235.952517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.952517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.099594 (E_RNA) where: Base-Base interactions energy: -847.839 where: short stacking energy: -374.173 Base-Backbone interact. energy: 5.478 local terms energy: -394.739006 where: bonds (distance) C4'-P energy: -68.878 bonds (distance) P-C4' energy: -83.302 flat angles C4'-P-C4' energy: -73.587 flat angles P-C4'-P energy: -57.820 tors. eta vs tors. theta energy: -111.153 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: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1181.535055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.535055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.418503 (E_RNA) where: Base-Base interactions energy: -824.934 where: short stacking energy: -350.445 Base-Backbone interact. energy: -0.807 local terms energy: -356.678118 where: bonds (distance) C4'-P energy: -61.219 bonds (distance) P-C4' energy: -65.497 flat angles C4'-P-C4' energy: -76.487 flat angles P-C4'-P energy: -48.917 tors. eta vs tors. theta energy: -104.558 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: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1145.174285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.174285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.460443 (E_RNA) where: Base-Base interactions energy: -793.124 where: short stacking energy: -351.219 Base-Backbone interact. energy: -1.971 local terms energy: -351.364517 where: bonds (distance) C4'-P energy: -54.093 bonds (distance) P-C4' energy: -69.339 flat angles C4'-P-C4' energy: -71.651 flat angles P-C4'-P energy: -49.458 tors. eta vs tors. theta energy: -106.823 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: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1045.515831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.515831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.702084 (E_RNA) where: Base-Base interactions energy: -725.391 where: short stacking energy: -311.930 Base-Backbone interact. energy: 0.615 local terms energy: -322.926657 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -65.320 flat angles C4'-P-C4' energy: -76.998 flat angles P-C4'-P energy: -46.752 tors. eta vs tors. theta energy: -82.110 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1026.023529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.023529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.039295 (E_RNA) where: Base-Base interactions energy: -726.721 where: short stacking energy: -285.695 Base-Backbone interact. energy: -0.750 local terms energy: -299.567797 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -64.845 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -82.215 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1020.653181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.653181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.616383 (E_RNA) where: Base-Base interactions energy: -700.318 where: short stacking energy: -292.262 Base-Backbone interact. energy: -1.632 local terms energy: -319.666189 where: bonds (distance) C4'-P energy: -65.526 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -64.507 flat angles P-C4'-P energy: -54.406 tors. eta vs tors. theta energy: -79.547 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: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -972.830799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.830799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.049830 (E_RNA) where: Base-Base interactions energy: -691.777 where: short stacking energy: -277.786 Base-Backbone interact. energy: -0.896 local terms energy: -281.376635 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -61.055 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -86.251 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: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1355.693971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.693971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.412670 (E_RNA) where: Base-Base interactions energy: -938.234 where: short stacking energy: -383.591 Base-Backbone interact. energy: -2.189 local terms energy: -415.989403 where: bonds (distance) C4'-P energy: -75.024 bonds (distance) P-C4' energy: -73.600 flat angles C4'-P-C4' energy: -86.960 flat angles P-C4'-P energy: -59.400 tors. eta vs tors. theta energy: -121.005 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1311.154763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.154763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.396766 (E_RNA) where: Base-Base interactions energy: -923.146 where: short stacking energy: -370.796 Base-Backbone interact. energy: -2.209 local terms energy: -387.041358 where: bonds (distance) C4'-P energy: -56.735 bonds (distance) P-C4' energy: -76.343 flat angles C4'-P-C4' energy: -81.356 flat angles P-C4'-P energy: -52.679 tors. eta vs tors. theta energy: -119.928 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: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1244.574023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.574023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.811292 (E_RNA) where: Base-Base interactions energy: -868.788 where: short stacking energy: -357.666 Base-Backbone interact. energy: -1.352 local terms energy: -375.672039 where: bonds (distance) C4'-P energy: -69.705 bonds (distance) P-C4' energy: -71.976 flat angles C4'-P-C4' energy: -77.623 flat angles P-C4'-P energy: -46.986 tors. eta vs tors. theta energy: -109.381 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: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1222.413476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.413476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.203151 (E_RNA) where: Base-Base interactions energy: -845.026 where: short stacking energy: -376.782 Base-Backbone interact. energy: -0.863 local terms energy: -377.314637 where: bonds (distance) C4'-P energy: -69.176 bonds (distance) P-C4' energy: -70.958 flat angles C4'-P-C4' energy: -70.723 flat angles P-C4'-P energy: -50.911 tors. eta vs tors. theta energy: -115.548 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1218.803132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.803132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.459438 (E_RNA) where: Base-Base interactions energy: -843.861 where: short stacking energy: -366.980 Base-Backbone interact. energy: -1.489 local terms energy: -374.109115 where: bonds (distance) C4'-P energy: -56.380 bonds (distance) P-C4' energy: -62.689 flat angles C4'-P-C4' energy: -79.930 flat angles P-C4'-P energy: -59.440 tors. eta vs tors. theta energy: -115.670 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1150.529384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.529384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.136605 (E_RNA) where: Base-Base interactions energy: -794.439 where: short stacking energy: -366.354 Base-Backbone interact. energy: 1.062 local terms energy: -357.759491 where: bonds (distance) C4'-P energy: -54.847 bonds (distance) P-C4' energy: -62.575 flat angles C4'-P-C4' energy: -75.517 flat angles P-C4'-P energy: -56.857 tors. eta vs tors. theta energy: -107.964 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1066.119382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.119382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.590540 (E_RNA) where: Base-Base interactions energy: -740.243 where: short stacking energy: -301.174 Base-Backbone interact. energy: -0.865 local terms energy: -326.483049 where: bonds (distance) C4'-P energy: -59.817 bonds (distance) P-C4' energy: -68.689 flat angles C4'-P-C4' energy: -64.401 flat angles P-C4'-P energy: -49.293 tors. eta vs tors. theta energy: -84.283 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: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1046.649354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.649354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.947614 (E_RNA) where: Base-Base interactions energy: -734.277 where: short stacking energy: -286.083 Base-Backbone interact. energy: -0.410 local terms energy: -313.260536 where: bonds (distance) C4'-P energy: -66.884 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -94.491 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -981.127862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.127862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.406806 (E_RNA) where: Base-Base interactions energy: -674.268 where: short stacking energy: -291.016 Base-Backbone interact. energy: 0.857 local terms energy: -308.995333 where: bonds (distance) C4'-P energy: -66.311 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -59.060 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -88.785 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: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -991.540421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.540421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.501719 (E_RNA) where: Base-Base interactions energy: -687.563 where: short stacking energy: -277.350 Base-Backbone interact. energy: 1.716 local terms energy: -307.654885 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -63.117 flat angles C4'-P-C4' energy: -72.265 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -86.804 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: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1346.651710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.651710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.490607 (E_RNA) where: Base-Base interactions energy: -955.935 where: short stacking energy: -384.186 Base-Backbone interact. energy: -0.853 local terms energy: -390.703025 where: bonds (distance) C4'-P energy: -69.276 bonds (distance) P-C4' energy: -60.897 flat angles C4'-P-C4' energy: -85.408 flat angles P-C4'-P energy: -49.616 tors. eta vs tors. theta energy: -125.506 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1317.888886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.888886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.221795 (E_RNA) where: Base-Base interactions energy: -938.473 where: short stacking energy: -371.258 Base-Backbone interact. energy: -2.567 local terms energy: -378.181475 where: bonds (distance) C4'-P energy: -64.534 bonds (distance) P-C4' energy: -71.980 flat angles C4'-P-C4' energy: -75.960 flat angles P-C4'-P energy: -50.711 tors. eta vs tors. theta energy: -114.996 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1264.439373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.439373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.266503 (E_RNA) where: Base-Base interactions energy: -897.946 where: short stacking energy: -380.336 Base-Backbone interact. energy: -0.889 local terms energy: -366.431653 where: bonds (distance) C4'-P energy: -71.061 bonds (distance) P-C4' energy: -69.600 flat angles C4'-P-C4' energy: -69.262 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -106.965 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1234.395866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.395866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.827890 (E_RNA) where: Base-Base interactions energy: -849.696 where: short stacking energy: -365.720 Base-Backbone interact. energy: 0.583 local terms energy: -386.715371 where: bonds (distance) C4'-P energy: -63.928 bonds (distance) P-C4' energy: -69.695 flat angles C4'-P-C4' energy: -81.197 flat angles P-C4'-P energy: -55.384 tors. eta vs tors. theta energy: -116.511 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1171.297577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.297577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.035556 (E_RNA) where: Base-Base interactions energy: -812.285 where: short stacking energy: -330.503 Base-Backbone interact. energy: -0.576 local terms energy: -360.174872 where: bonds (distance) C4'-P energy: -60.279 bonds (distance) P-C4' energy: -70.446 flat angles C4'-P-C4' energy: -77.114 flat angles P-C4'-P energy: -51.504 tors. eta vs tors. theta energy: -100.832 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: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1146.135868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.135868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.119352 (E_RNA) where: Base-Base interactions energy: -808.018 where: short stacking energy: -349.833 Base-Backbone interact. energy: -1.495 local terms energy: -337.607197 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -61.143 flat angles C4'-P-C4' energy: -71.684 flat angles P-C4'-P energy: -55.380 tors. eta vs tors. theta energy: -96.592 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: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1083.673313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.673313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.108637 (E_RNA) where: Base-Base interactions energy: -750.264 where: short stacking energy: -306.206 Base-Backbone interact. energy: 0.039 local terms energy: -334.883137 where: bonds (distance) C4'-P energy: -65.369 bonds (distance) P-C4' energy: -62.957 flat angles C4'-P-C4' energy: -73.675 flat angles P-C4'-P energy: -43.476 tors. eta vs tors. theta energy: -89.406 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -989.640824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.640824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.453023 (E_RNA) where: Base-Base interactions energy: -698.154 where: short stacking energy: -278.843 Base-Backbone interact. energy: 3.856 local terms energy: -297.155269 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -55.545 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -51.599 tors. eta vs tors. theta energy: -75.264 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: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -981.745260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.745260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.424372 (E_RNA) where: Base-Base interactions energy: -676.064 where: short stacking energy: -275.175 Base-Backbone interact. energy: -0.514 local terms energy: -305.845705 where: bonds (distance) C4'-P energy: -65.360 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -66.379 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -81.788 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -983.572607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.572607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.979543 (E_RNA) where: Base-Base interactions energy: -705.909 where: short stacking energy: -285.308 Base-Backbone interact. energy: -0.074 local terms energy: -277.996379 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -64.045 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -82.836 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1339.640743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.640743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.512711 (E_RNA) where: Base-Base interactions energy: -948.415 where: short stacking energy: -380.407 Base-Backbone interact. energy: -1.327 local terms energy: -390.770595 where: bonds (distance) C4'-P energy: -68.602 bonds (distance) P-C4' energy: -72.741 flat angles C4'-P-C4' energy: -80.634 flat angles P-C4'-P energy: -54.105 tors. eta vs tors. theta energy: -114.687 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1314.854442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.854442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.563523 (E_RNA) where: Base-Base interactions energy: -925.944 where: short stacking energy: -360.501 Base-Backbone interact. energy: -1.309 local terms energy: -389.309700 where: bonds (distance) C4'-P energy: -62.292 bonds (distance) P-C4' energy: -65.697 flat angles C4'-P-C4' energy: -83.864 flat angles P-C4'-P energy: -57.445 tors. eta vs tors. theta energy: -120.012 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: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1258.628673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.628673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.864020 (E_RNA) where: Base-Base interactions energy: -883.940 where: short stacking energy: -381.233 Base-Backbone interact. energy: -1.608 local terms energy: -373.315861 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -65.819 flat angles C4'-P-C4' energy: -76.099 flat angles P-C4'-P energy: -54.584 tors. eta vs tors. theta energy: -119.010 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1254.219164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.219164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.436810 (E_RNA) where: Base-Base interactions energy: -894.994 where: short stacking energy: -359.827 Base-Backbone interact. energy: 3.365 local terms energy: -362.807316 where: bonds (distance) C4'-P energy: -68.033 bonds (distance) P-C4' energy: -69.586 flat angles C4'-P-C4' energy: -73.072 flat angles P-C4'-P energy: -48.395 tors. eta vs tors. theta energy: -103.721 Dist. restrs. and SS energy: 0.218 (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: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1180.311283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.311283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.796788 (E_RNA) where: Base-Base interactions energy: -828.341 where: short stacking energy: -370.575 Base-Backbone interact. energy: 0.451 local terms energy: -353.906428 where: bonds (distance) C4'-P energy: -58.748 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -70.656 flat angles P-C4'-P energy: -47.304 tors. eta vs tors. theta energy: -111.021 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: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1159.003931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.003931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.633573 (E_RNA) where: Base-Base interactions energy: -807.647 where: short stacking energy: -329.439 Base-Backbone interact. energy: -1.523 local terms energy: -351.463441 where: bonds (distance) C4'-P energy: -56.415 bonds (distance) P-C4' energy: -62.947 flat angles C4'-P-C4' energy: -79.743 flat angles P-C4'-P energy: -46.086 tors. eta vs tors. theta energy: -106.273 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: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1052.235815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.235815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.242700 (E_RNA) where: Base-Base interactions energy: -745.304 where: short stacking energy: -296.053 Base-Backbone interact. energy: -1.922 local terms energy: -306.016776 where: bonds (distance) C4'-P energy: -69.801 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -63.832 flat angles P-C4'-P energy: -43.826 tors. eta vs tors. theta energy: -80.396 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: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -991.440549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.440549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.350456 (E_RNA) where: Base-Base interactions energy: -654.737 where: short stacking energy: -285.481 Base-Backbone interact. energy: -0.998 local terms energy: -337.615208 where: bonds (distance) C4'-P energy: -56.484 bonds (distance) P-C4' energy: -70.112 flat angles C4'-P-C4' energy: -69.481 flat angles P-C4'-P energy: -51.089 tors. eta vs tors. theta energy: -90.449 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: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1003.334816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.334816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.160406 (E_RNA) where: Base-Base interactions energy: -692.358 where: short stacking energy: -282.316 Base-Backbone interact. energy: 0.225 local terms energy: -312.026801 where: bonds (distance) C4'-P energy: -59.770 bonds (distance) P-C4' energy: -63.566 flat angles C4'-P-C4' energy: -56.378 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -91.956 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -953.920709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.920709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.674320 (E_RNA) where: Base-Base interactions energy: -658.915 where: short stacking energy: -269.156 Base-Backbone interact. energy: 0.170 local terms energy: -295.929628 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -66.179 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -76.738 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1347.690994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.690994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.733727 (E_RNA) where: Base-Base interactions energy: -952.498 where: short stacking energy: -380.500 Base-Backbone interact. energy: -1.072 local terms energy: -395.163173 where: bonds (distance) C4'-P energy: -74.271 bonds (distance) P-C4' energy: -69.062 flat angles C4'-P-C4' energy: -78.357 flat angles P-C4'-P energy: -58.737 tors. eta vs tors. theta energy: -114.736 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: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1333.535549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.535549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.495670 (E_RNA) where: Base-Base interactions energy: -947.788 where: short stacking energy: -370.973 Base-Backbone interact. energy: -0.553 local terms energy: -386.154466 where: bonds (distance) C4'-P energy: -64.710 bonds (distance) P-C4' energy: -73.310 flat angles C4'-P-C4' energy: -78.646 flat angles P-C4'-P energy: -61.195 tors. eta vs tors. theta energy: -108.294 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1281.682830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.682830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.896928 (E_RNA) where: Base-Base interactions energy: -909.994 where: short stacking energy: -386.235 Base-Backbone interact. energy: 0.257 local terms energy: -373.159941 where: bonds (distance) C4'-P energy: -53.767 bonds (distance) P-C4' energy: -69.417 flat angles C4'-P-C4' energy: -79.209 flat angles P-C4'-P energy: -56.448 tors. eta vs tors. theta energy: -114.318 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1227.408194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.408194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.025388 (E_RNA) where: Base-Base interactions energy: -872.955 where: short stacking energy: -345.752 Base-Backbone interact. energy: -1.612 local terms energy: -353.458009 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -62.894 flat angles C4'-P-C4' energy: -76.263 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -109.521 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1175.270988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.270988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.614715 (E_RNA) where: Base-Base interactions energy: -822.146 where: short stacking energy: -358.726 Base-Backbone interact. energy: -0.684 local terms energy: -352.784000 where: bonds (distance) C4'-P energy: -59.336 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -81.622 flat angles P-C4'-P energy: -51.822 tors. eta vs tors. theta energy: -105.249 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1137.411628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.411628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.721250 (E_RNA) where: Base-Base interactions energy: -769.605 where: short stacking energy: -336.491 Base-Backbone interact. energy: -1.026 local terms energy: -368.090504 where: bonds (distance) C4'-P energy: -66.419 bonds (distance) P-C4' energy: -68.676 flat angles C4'-P-C4' energy: -82.010 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -108.596 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: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1080.689966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.689966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.683571 (E_RNA) where: Base-Base interactions energy: -759.416 where: short stacking energy: -305.807 Base-Backbone interact. energy: -1.795 local terms energy: -320.472345 where: bonds (distance) C4'-P energy: -57.995 bonds (distance) P-C4' energy: -58.273 flat angles C4'-P-C4' energy: -73.942 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -87.202 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: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1027.846348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.846348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.330238 (E_RNA) where: Base-Base interactions energy: -718.422 where: short stacking energy: -307.039 Base-Backbone interact. energy: -0.267 local terms energy: -309.641588 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -55.450 flat angles C4'-P-C4' energy: -71.934 flat angles P-C4'-P energy: -42.979 tors. eta vs tors. theta energy: -91.305 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -984.612752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.612752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.525216 (E_RNA) where: Base-Base interactions energy: -694.757 where: short stacking energy: -277.523 Base-Backbone interact. energy: -0.913 local terms energy: -290.855578 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -59.991 flat angles C4'-P-C4' energy: -60.898 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -78.971 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -957.648623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.648623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.504237 (E_RNA) where: Base-Base interactions energy: -680.251 where: short stacking energy: -290.229 Base-Backbone interact. energy: -1.149 local terms energy: -281.104569 where: bonds (distance) C4'-P energy: -55.958 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -62.051 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -83.587 Dist. restrs. and SS energy: 4.856 (S_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: 348 Temperature: 0.900000 Total energy: -1369.801937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.801937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.188366 (E_RNA) where: Base-Base interactions energy: -963.764 where: short stacking energy: -382.929 Base-Backbone interact. energy: -1.299 local terms energy: -405.125423 where: bonds (distance) C4'-P energy: -71.898 bonds (distance) P-C4' energy: -75.658 flat angles C4'-P-C4' energy: -79.808 flat angles P-C4'-P energy: -55.227 tors. eta vs tors. theta energy: -122.535 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1316.904456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.904456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.826434 (E_RNA) where: Base-Base interactions energy: -933.832 where: short stacking energy: -364.954 Base-Backbone interact. energy: -0.968 local terms energy: -383.026348 where: bonds (distance) C4'-P energy: -61.108 bonds (distance) P-C4' energy: -65.550 flat angles C4'-P-C4' energy: -86.868 flat angles P-C4'-P energy: -55.587 tors. eta vs tors. theta energy: -113.913 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: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1253.438739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.438739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.624101 (E_RNA) where: Base-Base interactions energy: -887.208 where: short stacking energy: -358.841 Base-Backbone interact. energy: -1.491 local terms energy: -365.925215 where: bonds (distance) C4'-P energy: -66.178 bonds (distance) P-C4' energy: -67.372 flat angles C4'-P-C4' energy: -77.749 flat angles P-C4'-P energy: -48.571 tors. eta vs tors. theta energy: -106.055 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: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1249.129909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.129909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.021620 (E_RNA) where: Base-Base interactions energy: -875.425 where: short stacking energy: -365.662 Base-Backbone interact. energy: -0.839 local terms energy: -373.757906 where: bonds (distance) C4'-P energy: -63.116 bonds (distance) P-C4' energy: -63.970 flat angles C4'-P-C4' energy: -78.789 flat angles P-C4'-P energy: -53.648 tors. eta vs tors. theta energy: -114.234 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1209.302696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.302696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.335438 (E_RNA) where: Base-Base interactions energy: -831.682 where: short stacking energy: -355.404 Base-Backbone interact. energy: -0.966 local terms energy: -377.687541 where: bonds (distance) C4'-P energy: -63.627 bonds (distance) P-C4' energy: -60.228 flat angles C4'-P-C4' energy: -80.362 flat angles P-C4'-P energy: -53.077 tors. eta vs tors. theta energy: -120.394 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: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1147.572093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.572093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.307360 (E_RNA) where: Base-Base interactions energy: -817.690 where: short stacking energy: -344.625 Base-Backbone interact. energy: -0.785 local terms energy: -329.832376 where: bonds (distance) C4'-P energy: -63.709 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -69.734 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -108.809 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1072.266931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.266931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.133907 (E_RNA) where: Base-Base interactions energy: -747.238 where: short stacking energy: -298.858 Base-Backbone interact. energy: -1.583 local terms energy: -324.312256 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -64.768 flat angles C4'-P-C4' energy: -69.471 flat angles P-C4'-P energy: -52.248 tors. eta vs tors. theta energy: -95.185 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1042.443195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.443195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.263467 (E_RNA) where: Base-Base interactions energy: -738.667 where: short stacking energy: -295.323 Base-Backbone interact. energy: 2.747 local terms energy: -307.344107 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -61.569 flat angles C4'-P-C4' energy: -71.152 flat angles P-C4'-P energy: -48.146 tors. eta vs tors. theta energy: -82.119 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: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -961.252201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.252201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.179225 (E_RNA) where: Base-Base interactions energy: -680.312 where: short stacking energy: -271.407 Base-Backbone interact. energy: 2.487 local terms energy: -285.353620 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -58.928 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -75.473 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: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -942.409764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.409764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.627722 (E_RNA) where: Base-Base interactions energy: -654.832 where: short stacking energy: -278.208 Base-Backbone interact. energy: -1.051 local terms energy: -287.744408 where: bonds (distance) C4'-P energy: -64.154 bonds (distance) P-C4' energy: -64.840 flat angles C4'-P-C4' energy: -61.994 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -63.052 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: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1353.927985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.927985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.567725 (E_RNA) where: Base-Base interactions energy: -969.364 where: short stacking energy: -387.136 Base-Backbone interact. energy: -1.325 local terms energy: -383.878705 where: bonds (distance) C4'-P energy: -73.149 bonds (distance) P-C4' energy: -66.242 flat angles C4'-P-C4' energy: -84.659 flat angles P-C4'-P energy: -51.549 tors. eta vs tors. theta energy: -108.279 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1327.967496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.967496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.266845 (E_RNA) where: Base-Base interactions energy: -942.225 where: short stacking energy: -372.200 Base-Backbone interact. energy: -0.338 local terms energy: -385.704163 where: bonds (distance) C4'-P energy: -65.758 bonds (distance) P-C4' energy: -69.539 flat angles C4'-P-C4' energy: -81.391 flat angles P-C4'-P energy: -63.235 tors. eta vs tors. theta energy: -105.781 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1267.593256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.593256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.073199 (E_RNA) where: Base-Base interactions energy: -873.016 where: short stacking energy: -362.731 Base-Backbone interact. energy: -0.579 local terms energy: -394.477461 where: bonds (distance) C4'-P energy: -75.846 bonds (distance) P-C4' energy: -70.407 flat angles C4'-P-C4' energy: -76.770 flat angles P-C4'-P energy: -59.485 tors. eta vs tors. theta energy: -111.968 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1260.684215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.684215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.148422 (E_RNA) where: Base-Base interactions energy: -884.760 where: short stacking energy: -389.826 Base-Backbone interact. energy: 1.539 local terms energy: -377.927874 where: bonds (distance) C4'-P energy: -65.786 bonds (distance) P-C4' energy: -65.966 flat angles C4'-P-C4' energy: -78.684 flat angles P-C4'-P energy: -54.526 tors. eta vs tors. theta energy: -112.966 Dist. restrs. and SS energy: 0.464 (S_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: 349 Temperature: 1.100000 Total energy: -1194.888063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.888063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.347361 (E_RNA) where: Base-Base interactions energy: -843.067 where: short stacking energy: -364.222 Base-Backbone interact. energy: -1.793 local terms energy: -350.487851 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -57.824 flat angles C4'-P-C4' energy: -85.157 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -110.064 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1148.547251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.547251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.996906 (E_RNA) where: Base-Base interactions energy: -802.052 where: short stacking energy: -345.914 Base-Backbone interact. energy: -1.519 local terms energy: -345.426025 where: bonds (distance) C4'-P energy: -60.531 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -77.302 flat angles P-C4'-P energy: -50.230 tors. eta vs tors. theta energy: -106.056 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1106.829511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.829511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.557255 (E_RNA) where: Base-Base interactions energy: -770.789 where: short stacking energy: -329.606 Base-Backbone interact. energy: -0.904 local terms energy: -336.864500 where: bonds (distance) C4'-P energy: -59.486 bonds (distance) P-C4' energy: -60.665 flat angles C4'-P-C4' energy: -70.817 flat angles P-C4'-P energy: -45.811 tors. eta vs tors. theta energy: -100.086 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: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1012.037651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.037651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.539696 (E_RNA) where: Base-Base interactions energy: -698.837 where: short stacking energy: -283.275 Base-Backbone interact. energy: -1.496 local terms energy: -312.206229 where: bonds (distance) C4'-P energy: -56.556 bonds (distance) P-C4' energy: -63.538 flat angles C4'-P-C4' energy: -66.755 flat angles P-C4'-P energy: -41.651 tors. eta vs tors. theta energy: -83.706 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: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -965.620669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.620669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.639367 (E_RNA) where: Base-Base interactions energy: -660.224 where: short stacking energy: -272.149 Base-Backbone interact. energy: -0.303 local terms energy: -307.112771 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -67.052 flat angles C4'-P-C4' energy: -67.224 flat angles P-C4'-P energy: -50.663 tors. eta vs tors. theta energy: -71.348 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -935.845720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.845720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.277563 (E_RNA) where: Base-Base interactions energy: -664.015 where: short stacking energy: -270.098 Base-Backbone interact. energy: 10.172 local terms energy: -284.434468 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -67.619 flat angles P-C4'-P energy: -47.303 tors. eta vs tors. theta energy: -71.536 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: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1361.978724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.978724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.564209 (E_RNA) where: Base-Base interactions energy: -975.091 where: short stacking energy: -385.795 Base-Backbone interact. energy: -2.788 local terms energy: -384.684696 where: bonds (distance) C4'-P energy: -72.411 bonds (distance) P-C4' energy: -68.398 flat angles C4'-P-C4' energy: -79.541 flat angles P-C4'-P energy: -49.556 tors. eta vs tors. theta energy: -114.779 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: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1325.534220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.534220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.017040 (E_RNA) where: Base-Base interactions energy: -947.494 where: short stacking energy: -382.991 Base-Backbone interact. energy: -2.044 local terms energy: -377.478314 where: bonds (distance) C4'-P energy: -75.645 bonds (distance) P-C4' energy: -64.029 flat angles C4'-P-C4' energy: -76.242 flat angles P-C4'-P energy: -47.818 tors. eta vs tors. theta energy: -113.745 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: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1293.674283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.674283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.955683 (E_RNA) where: Base-Base interactions energy: -882.133 where: short stacking energy: -373.968 Base-Backbone interact. energy: -0.609 local terms energy: -412.213663 where: bonds (distance) C4'-P energy: -73.374 bonds (distance) P-C4' energy: -73.593 flat angles C4'-P-C4' energy: -85.141 flat angles P-C4'-P energy: -60.110 tors. eta vs tors. theta energy: -119.996 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: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1224.064578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.064578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.796310 (E_RNA) where: Base-Base interactions energy: -874.818 where: short stacking energy: -380.246 Base-Backbone interact. energy: -0.597 local terms energy: -349.380718 where: bonds (distance) C4'-P energy: -69.354 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -76.264 flat angles P-C4'-P energy: -43.299 tors. eta vs tors. theta energy: -109.073 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1184.208363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.208363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.669697 (E_RNA) where: Base-Base interactions energy: -834.136 where: short stacking energy: -365.083 Base-Backbone interact. energy: 1.332 local terms energy: -352.865811 where: bonds (distance) C4'-P energy: -62.077 bonds (distance) P-C4' energy: -60.945 flat angles C4'-P-C4' energy: -77.280 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -110.790 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: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1157.832746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.832746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.680036 (E_RNA) where: Base-Base interactions energy: -815.556 where: short stacking energy: -335.180 Base-Backbone interact. energy: -0.912 local terms energy: -342.211894 where: bonds (distance) C4'-P energy: -65.282 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -72.188 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -107.840 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1048.456035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.456035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.591176 (E_RNA) where: Base-Base interactions energy: -725.831 where: short stacking energy: -306.680 Base-Backbone interact. energy: -0.751 local terms energy: -323.008869 where: bonds (distance) C4'-P energy: -59.249 bonds (distance) P-C4' energy: -66.143 flat angles C4'-P-C4' energy: -67.748 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -93.635 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: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1030.403769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.403769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.609973 (E_RNA) where: Base-Base interactions energy: -722.709 where: short stacking energy: -308.809 Base-Backbone interact. energy: -1.120 local terms energy: -307.780976 where: bonds (distance) C4'-P energy: -63.737 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -91.824 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -972.989371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.989371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.562224 (E_RNA) where: Base-Base interactions energy: -676.634 where: short stacking energy: -276.382 Base-Backbone interact. energy: -0.339 local terms energy: -296.589131 where: bonds (distance) C4'-P energy: -66.416 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -82.152 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: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -916.424343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.424343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.717598 (E_RNA) where: Base-Base interactions energy: -633.267 where: short stacking energy: -264.716 Base-Backbone interact. energy: -0.641 local terms energy: -283.809881 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -68.048 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -74.245 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: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1345.453652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.453652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.393278 (E_RNA) where: Base-Base interactions energy: -954.789 where: short stacking energy: -393.440 Base-Backbone interact. energy: -0.005 local terms energy: -391.599125 where: bonds (distance) C4'-P energy: -67.284 bonds (distance) P-C4' energy: -77.177 flat angles C4'-P-C4' energy: -78.602 flat angles P-C4'-P energy: -55.197 tors. eta vs tors. theta energy: -113.338 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: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1311.612899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.612899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.255728 (E_RNA) where: Base-Base interactions energy: -931.262 where: short stacking energy: -377.265 Base-Backbone interact. energy: -2.126 local terms energy: -378.868245 where: bonds (distance) C4'-P energy: -61.905 bonds (distance) P-C4' energy: -75.094 flat angles C4'-P-C4' energy: -83.250 flat angles P-C4'-P energy: -47.332 tors. eta vs tors. theta energy: -111.286 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: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1306.402288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.402288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.667886 (E_RNA) where: Base-Base interactions energy: -900.741 where: short stacking energy: -389.561 Base-Backbone interact. energy: -0.984 local terms energy: -406.943390 where: bonds (distance) C4'-P energy: -73.177 bonds (distance) P-C4' energy: -70.782 flat angles C4'-P-C4' energy: -87.913 flat angles P-C4'-P energy: -57.412 tors. eta vs tors. theta energy: -117.659 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: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1261.621646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.621646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.362146 (E_RNA) where: Base-Base interactions energy: -873.681 where: short stacking energy: -372.824 Base-Backbone interact. energy: -0.035 local terms energy: -388.646368 where: bonds (distance) C4'-P energy: -63.244 bonds (distance) P-C4' energy: -75.213 flat angles C4'-P-C4' energy: -80.719 flat angles P-C4'-P energy: -53.255 tors. eta vs tors. theta energy: -116.215 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: 351 Temperature: 1.100000 Total energy: -1214.286072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.286072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.343684 (E_RNA) where: Base-Base interactions energy: -817.312 where: short stacking energy: -374.167 Base-Backbone interact. energy: -0.669 local terms energy: -397.362626 where: bonds (distance) C4'-P energy: -70.578 bonds (distance) P-C4' energy: -65.053 flat angles C4'-P-C4' energy: -86.423 flat angles P-C4'-P energy: -51.945 tors. eta vs tors. theta energy: -123.364 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1144.491907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.491907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.859166 (E_RNA) where: Base-Base interactions energy: -774.058 where: short stacking energy: -313.818 Base-Backbone interact. energy: -0.678 local terms energy: -371.123505 where: bonds (distance) C4'-P energy: -71.506 bonds (distance) P-C4' energy: -72.899 flat angles C4'-P-C4' energy: -72.296 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -107.164 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: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1060.554455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.554455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.155809 (E_RNA) where: Base-Base interactions energy: -757.046 where: short stacking energy: -322.947 Base-Backbone interact. energy: -1.423 local terms energy: -303.686721 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -92.586 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1031.800119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.800119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.595444 (E_RNA) where: Base-Base interactions energy: -721.291 where: short stacking energy: -306.896 Base-Backbone interact. energy: -3.615 local terms energy: -307.690215 where: bonds (distance) C4'-P energy: -59.690 bonds (distance) P-C4' energy: -62.921 flat angles C4'-P-C4' energy: -69.834 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -82.395 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -994.398113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.398113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.633192 (E_RNA) where: Base-Base interactions energy: -697.316 where: short stacking energy: -288.064 Base-Backbone interact. energy: -2.161 local terms energy: -296.156963 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -64.067 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -80.344 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: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -932.191044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.191044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.565825 (E_RNA) where: Base-Base interactions energy: -646.506 where: short stacking energy: -269.301 Base-Backbone interact. energy: -0.659 local terms energy: -286.401223 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -60.460 flat angles C4'-P-C4' energy: -63.781 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -63.820 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1350.112935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.112935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.153941 (E_RNA) where: Base-Base interactions energy: -964.271 where: short stacking energy: -381.459 Base-Backbone interact. energy: -1.034 local terms energy: -385.848849 where: bonds (distance) C4'-P energy: -75.885 bonds (distance) P-C4' energy: -61.162 flat angles C4'-P-C4' energy: -77.545 flat angles P-C4'-P energy: -52.284 tors. eta vs tors. theta energy: -118.973 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1313.571949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.571949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.792079 (E_RNA) where: Base-Base interactions energy: -927.725 where: short stacking energy: -375.896 Base-Backbone interact. energy: -1.479 local terms energy: -385.588103 where: bonds (distance) C4'-P energy: -72.383 bonds (distance) P-C4' energy: -72.024 flat angles C4'-P-C4' energy: -80.691 flat angles P-C4'-P energy: -53.147 tors. eta vs tors. theta energy: -107.343 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1279.322963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.322963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.303157 (E_RNA) where: Base-Base interactions energy: -907.062 where: short stacking energy: -370.444 Base-Backbone interact. energy: -0.226 local terms energy: -373.014855 where: bonds (distance) C4'-P energy: -62.877 bonds (distance) P-C4' energy: -70.895 flat angles C4'-P-C4' energy: -72.118 flat angles P-C4'-P energy: -58.630 tors. eta vs tors. theta energy: -108.496 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1213.725072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.725072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.491583 (E_RNA) where: Base-Base interactions energy: -846.977 where: short stacking energy: -356.209 Base-Backbone interact. energy: -0.807 local terms energy: -366.707530 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -86.225 flat angles P-C4'-P energy: -59.876 tors. eta vs tors. theta energy: -101.662 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1200.589322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.589322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.877874 (E_RNA) where: Base-Base interactions energy: -833.968 where: short stacking energy: -358.515 Base-Backbone interact. energy: -0.893 local terms energy: -367.017054 where: bonds (distance) C4'-P energy: -72.484 bonds (distance) P-C4' energy: -66.418 flat angles C4'-P-C4' energy: -76.512 flat angles P-C4'-P energy: -44.998 tors. eta vs tors. theta energy: -106.605 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: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1168.584567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.584567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.663791 (E_RNA) where: Base-Base interactions energy: -804.105 where: short stacking energy: -354.818 Base-Backbone interact. energy: -1.893 local terms energy: -363.666413 where: bonds (distance) C4'-P energy: -68.407 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -75.523 flat angles P-C4'-P energy: -55.135 tors. eta vs tors. theta energy: -108.411 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1105.350235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.350235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.757541 (E_RNA) where: Base-Base interactions energy: -778.336 where: short stacking energy: -321.633 Base-Backbone interact. energy: -1.283 local terms energy: -327.137684 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -70.114 flat angles P-C4'-P energy: -49.258 tors. eta vs tors. theta energy: -100.123 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: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1010.324598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.324598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.091715 (E_RNA) where: Base-Base interactions energy: -698.022 where: short stacking energy: -290.536 Base-Backbone interact. energy: -1.559 local terms energy: -312.510231 where: bonds (distance) C4'-P energy: -63.219 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -68.369 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -78.501 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -975.851244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.851244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.486172 (E_RNA) where: Base-Base interactions energy: -672.983 where: short stacking energy: -284.612 Base-Backbone interact. energy: -2.239 local terms energy: -301.263418 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -71.178 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -90.727 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: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -926.385446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.385446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.293610 (E_RNA) where: Base-Base interactions energy: -659.403 where: short stacking energy: -272.755 Base-Backbone interact. energy: -1.231 local terms energy: -267.659275 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -60.838 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -72.178 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: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1355.949367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.949367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.858215 (E_RNA) where: Base-Base interactions energy: -978.534 where: short stacking energy: -386.114 Base-Backbone interact. energy: -1.057 local terms energy: -377.267372 where: bonds (distance) C4'-P energy: -68.745 bonds (distance) P-C4' energy: -68.776 flat angles C4'-P-C4' energy: -84.330 flat angles P-C4'-P energy: -50.181 tors. eta vs tors. theta energy: -105.235 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: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1296.533362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.533362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.020153 (E_RNA) where: Base-Base interactions energy: -910.728 where: short stacking energy: -390.690 Base-Backbone interact. energy: -0.474 local terms energy: -385.818466 where: bonds (distance) C4'-P energy: -63.698 bonds (distance) P-C4' energy: -64.574 flat angles C4'-P-C4' energy: -89.523 flat angles P-C4'-P energy: -56.356 tors. eta vs tors. theta energy: -111.667 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1286.139853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.139853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.960685 (E_RNA) where: Base-Base interactions energy: -911.622 where: short stacking energy: -367.920 Base-Backbone interact. energy: -1.610 local terms energy: -373.728591 where: bonds (distance) C4'-P energy: -67.466 bonds (distance) P-C4' energy: -63.711 flat angles C4'-P-C4' energy: -77.669 flat angles P-C4'-P energy: -59.719 tors. eta vs tors. theta energy: -105.164 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1238.623265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.623265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.589259 (E_RNA) where: Base-Base interactions energy: -879.177 where: short stacking energy: -339.282 Base-Backbone interact. energy: -0.676 local terms energy: -359.736191 where: bonds (distance) C4'-P energy: -69.411 bonds (distance) P-C4' energy: -62.810 flat angles C4'-P-C4' energy: -70.101 flat angles P-C4'-P energy: -48.275 tors. eta vs tors. theta energy: -109.139 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: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1177.433206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.433206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.082701 (E_RNA) where: Base-Base interactions energy: -832.450 where: short stacking energy: -365.362 Base-Backbone interact. energy: -0.362 local terms energy: -346.270204 where: bonds (distance) C4'-P energy: -66.515 bonds (distance) P-C4' energy: -56.825 flat angles C4'-P-C4' energy: -76.762 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -108.675 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: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1181.888444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.888444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.704758 (E_RNA) where: Base-Base interactions energy: -826.018 where: short stacking energy: -346.910 Base-Backbone interact. energy: -0.300 local terms energy: -356.386947 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -62.643 flat angles C4'-P-C4' energy: -76.522 flat angles P-C4'-P energy: -54.748 tors. eta vs tors. theta energy: -107.943 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: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1043.752904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.752904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.782769 (E_RNA) where: Base-Base interactions energy: -734.654 where: short stacking energy: -327.785 Base-Backbone interact. energy: -1.262 local terms energy: -310.866769 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -60.834 flat angles C4'-P-C4' energy: -74.429 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -82.009 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1016.007785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.007785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.624641 (E_RNA) where: Base-Base interactions energy: -708.445 where: short stacking energy: -296.265 Base-Backbone interact. energy: 0.692 local terms energy: -308.871124 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -67.928 flat angles C4'-P-C4' energy: -68.439 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -86.609 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: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -974.338370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.338370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.702758 (E_RNA) where: Base-Base interactions energy: -682.834 where: short stacking energy: -288.041 Base-Backbone interact. energy: -0.838 local terms energy: -292.030720 where: bonds (distance) C4'-P energy: -51.874 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -77.331 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -76.272 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -922.725711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.725711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.707781 (E_RNA) where: Base-Base interactions energy: -644.997 where: short stacking energy: -248.765 Base-Backbone interact. energy: -0.695 local terms energy: -285.016161 where: bonds (distance) C4'-P energy: -61.281 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -65.254 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -67.618 Dist. restrs. and SS energy: 7.982 (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: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1362.094683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.094683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.921822 (E_RNA) where: Base-Base interactions energy: -963.398 where: short stacking energy: -387.637 Base-Backbone interact. energy: -3.099 local terms energy: -397.424683 where: bonds (distance) C4'-P energy: -76.133 bonds (distance) P-C4' energy: -62.441 flat angles C4'-P-C4' energy: -87.103 flat angles P-C4'-P energy: -53.874 tors. eta vs tors. theta energy: -117.875 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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1312.304121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.304121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.864916 (E_RNA) where: Base-Base interactions energy: -920.242 where: short stacking energy: -375.873 Base-Backbone interact. energy: -1.215 local terms energy: -391.408337 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -73.320 flat angles C4'-P-C4' energy: -81.863 flat angles P-C4'-P energy: -62.871 tors. eta vs tors. theta energy: -117.519 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1287.993437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.993437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.953108 (E_RNA) where: Base-Base interactions energy: -918.091 where: short stacking energy: -370.528 Base-Backbone interact. energy: -2.372 local terms energy: -368.489834 where: bonds (distance) C4'-P energy: -57.522 bonds (distance) P-C4' energy: -72.843 flat angles C4'-P-C4' energy: -79.145 flat angles P-C4'-P energy: -50.699 tors. eta vs tors. theta energy: -108.282 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1246.163717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.163717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.463471 (E_RNA) where: Base-Base interactions energy: -867.467 where: short stacking energy: -386.029 Base-Backbone interact. energy: -0.526 local terms energy: -379.471193 where: bonds (distance) C4'-P energy: -69.417 bonds (distance) P-C4' energy: -64.344 flat angles C4'-P-C4' energy: -78.621 flat angles P-C4'-P energy: -51.897 tors. eta vs tors. theta energy: -115.192 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: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1184.304331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.304331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.940030 (E_RNA) where: Base-Base interactions energy: -824.120 where: short stacking energy: -367.052 Base-Backbone interact. energy: -1.783 local terms energy: -360.036683 where: bonds (distance) C4'-P energy: -66.057 bonds (distance) P-C4' energy: -56.516 flat angles C4'-P-C4' energy: -79.442 flat angles P-C4'-P energy: -49.067 tors. eta vs tors. theta energy: -108.955 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: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1167.044113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.044113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.322958 (E_RNA) where: Base-Base interactions energy: -828.711 where: short stacking energy: -333.857 Base-Backbone interact. energy: -0.870 local terms energy: -338.741698 where: bonds (distance) C4'-P energy: -62.156 bonds (distance) P-C4' energy: -71.129 flat angles C4'-P-C4' energy: -66.805 flat angles P-C4'-P energy: -47.713 tors. eta vs tors. theta energy: -90.939 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: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1063.230813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.230813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.818655 (E_RNA) where: Base-Base interactions energy: -728.540 where: short stacking energy: -319.863 Base-Backbone interact. energy: -3.528 local terms energy: -332.751385 where: bonds (distance) C4'-P energy: -68.567 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -69.988 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -97.839 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1000.943477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.943477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.485142 (E_RNA) where: Base-Base interactions energy: -703.044 where: short stacking energy: -291.943 Base-Backbone interact. energy: -0.603 local terms energy: -297.837837 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -66.298 flat angles P-C4'-P energy: -50.535 tors. eta vs tors. theta energy: -89.591 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -999.452999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.452999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.669344 (E_RNA) where: Base-Base interactions energy: -689.146 where: short stacking energy: -298.539 Base-Backbone interact. energy: 0.521 local terms energy: -312.044192 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -58.673 flat angles C4'-P-C4' energy: -68.348 flat angles P-C4'-P energy: -49.686 tors. eta vs tors. theta energy: -84.354 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: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -898.342813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.342813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.476507 (E_RNA) where: Base-Base interactions energy: -622.490 where: short stacking energy: -240.073 Base-Backbone interact. energy: -0.752 local terms energy: -278.233802 where: bonds (distance) C4'-P energy: -57.394 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -64.055 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -68.851 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1365.248812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.248812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.968952 (E_RNA) where: Base-Base interactions energy: -970.324 where: short stacking energy: -369.460 Base-Backbone interact. energy: -0.851 local terms energy: -394.793722 where: bonds (distance) C4'-P energy: -73.315 bonds (distance) P-C4' energy: -71.601 flat angles C4'-P-C4' energy: -79.034 flat angles P-C4'-P energy: -57.427 tors. eta vs tors. theta energy: -113.416 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1304.712984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.712984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.867915 (E_RNA) where: Base-Base interactions energy: -912.735 where: short stacking energy: -389.415 Base-Backbone interact. energy: 1.567 local terms energy: -394.700561 where: bonds (distance) C4'-P energy: -72.707 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -86.222 flat angles P-C4'-P energy: -65.152 tors. eta vs tors. theta energy: -118.484 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1281.567385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.567385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.492923 (E_RNA) where: Base-Base interactions energy: -914.194 where: short stacking energy: -357.071 Base-Backbone interact. energy: -3.476 local terms energy: -364.823029 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -73.984 flat angles C4'-P-C4' energy: -85.079 flat angles P-C4'-P energy: -51.201 tors. eta vs tors. theta energy: -101.970 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: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1212.958152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.958152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.743104 (E_RNA) where: Base-Base interactions energy: -838.575 where: short stacking energy: -361.566 Base-Backbone interact. energy: -1.736 local terms energy: -373.431917 where: bonds (distance) C4'-P energy: -67.609 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -77.496 flat angles P-C4'-P energy: -47.763 tors. eta vs tors. theta energy: -113.770 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1228.236408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.236408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.917288 (E_RNA) where: Base-Base interactions energy: -854.617 where: short stacking energy: -354.652 Base-Backbone interact. energy: 0.880 local terms energy: -375.180458 where: bonds (distance) C4'-P energy: -62.083 bonds (distance) P-C4' energy: -66.463 flat angles C4'-P-C4' energy: -81.332 flat angles P-C4'-P energy: -54.231 tors. eta vs tors. theta energy: -111.071 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1170.339425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.339425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.598977 (E_RNA) where: Base-Base interactions energy: -802.781 where: short stacking energy: -323.503 Base-Backbone interact. energy: 1.972 local terms energy: -370.789201 where: bonds (distance) C4'-P energy: -67.221 bonds (distance) P-C4' energy: -63.330 flat angles C4'-P-C4' energy: -80.770 flat angles P-C4'-P energy: -50.131 tors. eta vs tors. theta energy: -109.338 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1064.637701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.637701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.717303 (E_RNA) where: Base-Base interactions energy: -731.204 where: short stacking energy: -307.011 Base-Backbone interact. energy: -0.495 local terms energy: -334.018390 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -75.543 flat angles P-C4'-P energy: -51.894 tors. eta vs tors. theta energy: -94.022 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1018.869079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.869079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.237341 (E_RNA) where: Base-Base interactions energy: -715.608 where: short stacking energy: -289.767 Base-Backbone interact. energy: -0.328 local terms energy: -303.300894 where: bonds (distance) C4'-P energy: -54.859 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -71.118 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -85.571 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -957.241150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.241150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.473040 (E_RNA) where: Base-Base interactions energy: -652.336 where: short stacking energy: -281.388 Base-Backbone interact. energy: -2.195 local terms energy: -304.942367 where: bonds (distance) C4'-P energy: -59.684 bonds (distance) P-C4' energy: -60.223 flat angles C4'-P-C4' energy: -64.633 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -83.533 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -925.569447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.569447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.366004 (E_RNA) where: Base-Base interactions energy: -637.002 where: short stacking energy: -261.504 Base-Backbone interact. energy: -1.403 local terms energy: -288.960767 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -64.748 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -72.079 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: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1338.188604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.188604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.189694 (E_RNA) where: Base-Base interactions energy: -953.499 where: short stacking energy: -379.361 Base-Backbone interact. energy: -2.541 local terms energy: -383.149601 where: bonds (distance) C4'-P energy: -73.257 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -84.533 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -117.518 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: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1310.280161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.280161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.376656 (E_RNA) where: Base-Base interactions energy: -919.143 where: short stacking energy: -387.761 Base-Backbone interact. energy: -1.468 local terms energy: -390.764956 where: bonds (distance) C4'-P energy: -70.433 bonds (distance) P-C4' energy: -79.370 flat angles C4'-P-C4' energy: -70.124 flat angles P-C4'-P energy: -53.859 tors. eta vs tors. theta energy: -116.978 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1292.561913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.561913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.219090 (E_RNA) where: Base-Base interactions energy: -914.290 where: short stacking energy: -371.140 Base-Backbone interact. energy: -1.216 local terms energy: -377.713256 where: bonds (distance) C4'-P energy: -59.510 bonds (distance) P-C4' energy: -65.883 flat angles C4'-P-C4' energy: -83.725 flat angles P-C4'-P energy: -59.850 tors. eta vs tors. theta energy: -108.745 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1236.519844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.519844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.417375 (E_RNA) where: Base-Base interactions energy: -856.537 where: short stacking energy: -375.086 Base-Backbone interact. energy: -0.940 local terms energy: -379.939952 where: bonds (distance) C4'-P energy: -59.707 bonds (distance) P-C4' energy: -68.686 flat angles C4'-P-C4' energy: -77.601 flat angles P-C4'-P energy: -52.713 tors. eta vs tors. theta energy: -121.233 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1193.662967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.662967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.938258 (E_RNA) where: Base-Base interactions energy: -824.248 where: short stacking energy: -352.051 Base-Backbone interact. energy: -0.672 local terms energy: -370.018748 where: bonds (distance) C4'-P energy: -59.718 bonds (distance) P-C4' energy: -66.863 flat angles C4'-P-C4' energy: -80.268 flat angles P-C4'-P energy: -56.262 tors. eta vs tors. theta energy: -106.908 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: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1171.335428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.335428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.421435 (E_RNA) where: Base-Base interactions energy: -791.484 where: short stacking energy: -358.030 Base-Backbone interact. energy: -0.356 local terms energy: -380.581467 where: bonds (distance) C4'-P energy: -64.812 bonds (distance) P-C4' energy: -60.493 flat angles C4'-P-C4' energy: -80.309 flat angles P-C4'-P energy: -57.680 tors. eta vs tors. theta energy: -117.287 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: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1060.811401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.811401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.042303 (E_RNA) where: Base-Base interactions energy: -751.410 where: short stacking energy: -322.016 Base-Backbone interact. energy: -1.627 local terms energy: -310.005900 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -64.299 flat angles C4'-P-C4' energy: -64.762 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -97.998 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: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1003.422216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.422216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.404627 (E_RNA) where: Base-Base interactions energy: -694.980 where: short stacking energy: -296.203 Base-Backbone interact. energy: -1.162 local terms energy: -308.263290 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -58.503 flat angles C4'-P-C4' energy: -70.449 flat angles P-C4'-P energy: -42.773 tors. eta vs tors. theta energy: -81.097 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: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -945.532151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.532151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.370319 (E_RNA) where: Base-Base interactions energy: -681.929 where: short stacking energy: -280.258 Base-Backbone interact. energy: 0.413 local terms energy: -265.854681 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -54.245 flat angles C4'-P-C4' energy: -63.407 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -76.885 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: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -979.904343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.904343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.787467 (E_RNA) where: Base-Base interactions energy: -675.763 where: short stacking energy: -285.775 Base-Backbone interact. energy: -1.946 local terms energy: -303.078400 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -63.039 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -75.856 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: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1357.567254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.567254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.931620 (E_RNA) where: Base-Base interactions energy: -964.477 where: short stacking energy: -389.882 Base-Backbone interact. energy: -1.268 local terms energy: -392.186306 where: bonds (distance) C4'-P energy: -75.896 bonds (distance) P-C4' energy: -68.329 flat angles C4'-P-C4' energy: -81.724 flat angles P-C4'-P energy: -51.250 tors. eta vs tors. theta energy: -114.987 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1296.986935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.986935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.629602 (E_RNA) where: Base-Base interactions energy: -903.056 where: short stacking energy: -384.110 Base-Backbone interact. energy: -2.147 local terms energy: -392.426987 where: bonds (distance) C4'-P energy: -65.603 bonds (distance) P-C4' energy: -72.060 flat angles C4'-P-C4' energy: -81.152 flat angles P-C4'-P energy: -54.547 tors. eta vs tors. theta energy: -119.065 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: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1294.308237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.308237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.348269 (E_RNA) where: Base-Base interactions energy: -916.606 where: short stacking energy: -381.274 Base-Backbone interact. energy: 0.494 local terms energy: -379.236482 where: bonds (distance) C4'-P energy: -59.979 bonds (distance) P-C4' energy: -70.760 flat angles C4'-P-C4' energy: -82.545 flat angles P-C4'-P energy: -51.304 tors. eta vs tors. theta energy: -114.648 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: 357 Temperature: 1.050000 Total energy: -1230.134312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.134312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.157435 (E_RNA) where: Base-Base interactions energy: -856.881 where: short stacking energy: -391.267 Base-Backbone interact. energy: 0.298 local terms energy: -374.574890 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -76.783 flat angles C4'-P-C4' energy: -73.725 flat angles P-C4'-P energy: -50.508 tors. eta vs tors. theta energy: -122.486 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1196.454010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.454010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.169105 (E_RNA) where: Base-Base interactions energy: -837.083 where: short stacking energy: -337.387 Base-Backbone interact. energy: -1.145 local terms energy: -358.941000 where: bonds (distance) C4'-P energy: -70.740 bonds (distance) P-C4' energy: -67.224 flat angles C4'-P-C4' energy: -72.891 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -105.040 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1124.923536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.923536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.915105 (E_RNA) where: Base-Base interactions energy: -771.450 where: short stacking energy: -321.967 Base-Backbone interact. energy: -1.347 local terms energy: -353.118467 where: bonds (distance) C4'-P energy: -68.378 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -79.866 flat angles P-C4'-P energy: -51.250 tors. eta vs tors. theta energy: -93.810 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: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1115.676316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.676316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.284030 (E_RNA) where: Base-Base interactions energy: -768.305 where: short stacking energy: -344.647 Base-Backbone interact. energy: -1.175 local terms energy: -346.803525 where: bonds (distance) C4'-P energy: -55.104 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -78.221 flat angles P-C4'-P energy: -51.647 tors. eta vs tors. theta energy: -104.286 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1018.661898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.661898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.776963 (E_RNA) where: Base-Base interactions energy: -686.277 where: short stacking energy: -276.784 Base-Backbone interact. energy: -1.946 local terms energy: -331.554503 where: bonds (distance) C4'-P energy: -64.065 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -72.810 flat angles P-C4'-P energy: -52.094 tors. eta vs tors. theta energy: -87.099 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: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -983.228768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.228768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.827547 (E_RNA) where: Base-Base interactions energy: -699.593 where: short stacking energy: -286.750 Base-Backbone interact. energy: -0.693 local terms energy: -283.542061 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -72.346 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -85.917 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -936.342650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.342650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.112301 (E_RNA) where: Base-Base interactions energy: -648.154 where: short stacking energy: -288.650 Base-Backbone interact. energy: 0.873 local terms energy: -290.831222 where: bonds (distance) C4'-P energy: -59.435 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -79.710 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: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1350.578317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.578317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.370765 (E_RNA) where: Base-Base interactions energy: -958.752 where: short stacking energy: -377.679 Base-Backbone interact. energy: -0.754 local terms energy: -391.864837 where: bonds (distance) C4'-P energy: -63.611 bonds (distance) P-C4' energy: -73.382 flat angles C4'-P-C4' energy: -86.525 flat angles P-C4'-P energy: -56.058 tors. eta vs tors. theta energy: -112.289 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1307.431796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.431796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.661060 (E_RNA) where: Base-Base interactions energy: -916.789 where: short stacking energy: -386.352 Base-Backbone interact. energy: -1.471 local terms energy: -390.400274 where: bonds (distance) C4'-P energy: -65.100 bonds (distance) P-C4' energy: -75.093 flat angles C4'-P-C4' energy: -77.498 flat angles P-C4'-P energy: -55.715 tors. eta vs tors. theta energy: -116.994 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: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1314.396930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.396930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.893752 (E_RNA) where: Base-Base interactions energy: -943.402 where: short stacking energy: -376.804 Base-Backbone interact. energy: -2.468 local terms energy: -369.023790 where: bonds (distance) C4'-P energy: -69.416 bonds (distance) P-C4' energy: -59.174 flat angles C4'-P-C4' energy: -82.940 flat angles P-C4'-P energy: -47.672 tors. eta vs tors. theta energy: -109.822 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: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1214.813472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.813472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.260718 (E_RNA) where: Base-Base interactions energy: -820.958 where: short stacking energy: -374.222 Base-Backbone interact. energy: 0.014 local terms energy: -395.316660 where: bonds (distance) C4'-P energy: -61.890 bonds (distance) P-C4' energy: -77.102 flat angles C4'-P-C4' energy: -85.895 flat angles P-C4'-P energy: -52.946 tors. eta vs tors. theta energy: -117.483 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1189.269170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.269170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.557445 (E_RNA) where: Base-Base interactions energy: -836.231 where: short stacking energy: -347.354 Base-Backbone interact. energy: -1.931 local terms energy: -351.394981 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -63.260 flat angles C4'-P-C4' energy: -80.531 flat angles P-C4'-P energy: -47.912 tors. eta vs tors. theta energy: -105.297 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1096.437787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.437787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.989306 (E_RNA) where: Base-Base interactions energy: -768.572 where: short stacking energy: -309.014 Base-Backbone interact. energy: 1.453 local terms energy: -330.869820 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -61.082 flat angles C4'-P-C4' energy: -69.970 flat angles P-C4'-P energy: -46.520 tors. eta vs tors. theta energy: -95.670 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1114.841510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.841510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.238148 (E_RNA) where: Base-Base interactions energy: -782.234 where: short stacking energy: -339.058 Base-Backbone interact. energy: -0.489 local terms energy: -333.514918 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -73.223 flat angles P-C4'-P energy: -47.213 tors. eta vs tors. theta energy: -109.034 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -991.942397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.942397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.121223 (E_RNA) where: Base-Base interactions energy: -692.697 where: short stacking energy: -278.734 Base-Backbone interact. energy: -1.115 local terms energy: -299.309203 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -61.351 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -86.470 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: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -994.325329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.325329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.632394 (E_RNA) where: Base-Base interactions energy: -691.344 where: short stacking energy: -294.662 Base-Backbone interact. energy: 1.286 local terms energy: -305.574171 where: bonds (distance) C4'-P energy: -59.981 bonds (distance) P-C4' energy: -65.042 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -85.284 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -924.674215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.674215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.364617 (E_RNA) where: Base-Base interactions energy: -632.972 where: short stacking energy: -258.258 Base-Backbone interact. energy: -1.579 local terms energy: -294.813053 where: bonds (distance) C4'-P energy: -54.846 bonds (distance) P-C4' energy: -57.774 flat angles C4'-P-C4' energy: -62.984 flat angles P-C4'-P energy: -45.819 tors. eta vs tors. theta energy: -73.391 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1352.678066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.678066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.274797 (E_RNA) where: Base-Base interactions energy: -960.340 where: short stacking energy: -385.466 Base-Backbone interact. energy: -0.257 local terms energy: -392.678577 where: bonds (distance) C4'-P energy: -73.633 bonds (distance) P-C4' energy: -71.727 flat angles C4'-P-C4' energy: -81.541 flat angles P-C4'-P energy: -54.380 tors. eta vs tors. theta energy: -111.397 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1307.314965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.314965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.082012 (E_RNA) where: Base-Base interactions energy: -917.485 where: short stacking energy: -392.800 Base-Backbone interact. energy: -0.894 local terms energy: -389.703345 where: bonds (distance) C4'-P energy: -79.462 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -82.208 flat angles P-C4'-P energy: -55.138 tors. eta vs tors. theta energy: -116.931 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1308.814392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.814392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.525699 (E_RNA) where: Base-Base interactions energy: -936.244 where: short stacking energy: -359.396 Base-Backbone interact. energy: -1.202 local terms energy: -372.079666 where: bonds (distance) C4'-P energy: -63.389 bonds (distance) P-C4' energy: -76.186 flat angles C4'-P-C4' energy: -67.886 flat angles P-C4'-P energy: -58.300 tors. eta vs tors. theta energy: -106.318 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1196.570061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.570061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.202184 (E_RNA) where: Base-Base interactions energy: -827.148 where: short stacking energy: -363.338 Base-Backbone interact. energy: -1.868 local terms energy: -368.186019 where: bonds (distance) C4'-P energy: -70.398 bonds (distance) P-C4' energy: -65.327 flat angles C4'-P-C4' energy: -73.454 flat angles P-C4'-P energy: -54.333 tors. eta vs tors. theta energy: -104.673 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1188.647395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.647395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.176474 (E_RNA) where: Base-Base interactions energy: -832.413 where: short stacking energy: -328.681 Base-Backbone interact. energy: 1.253 local terms energy: -358.016371 where: bonds (distance) C4'-P energy: -62.651 bonds (distance) P-C4' energy: -75.167 flat angles C4'-P-C4' energy: -73.961 flat angles P-C4'-P energy: -53.373 tors. eta vs tors. theta energy: -92.865 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1185.069818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.069818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.290274 (E_RNA) where: Base-Base interactions energy: -826.556 where: short stacking energy: -351.402 Base-Backbone interact. energy: 1.038 local terms energy: -361.771609 where: bonds (distance) C4'-P energy: -66.018 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -72.337 flat angles P-C4'-P energy: -56.442 tors. eta vs tors. theta energy: -113.176 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1064.451668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.451668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.967158 (E_RNA) where: Base-Base interactions energy: -733.834 where: short stacking energy: -293.506 Base-Backbone interact. energy: 1.633 local terms energy: -332.766140 where: bonds (distance) C4'-P energy: -64.213 bonds (distance) P-C4' energy: -68.992 flat angles C4'-P-C4' energy: -67.141 flat angles P-C4'-P energy: -49.554 tors. eta vs tors. theta energy: -82.866 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: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1008.119369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.119369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.073892 (E_RNA) where: Base-Base interactions energy: -699.183 where: short stacking energy: -303.459 Base-Backbone interact. energy: -1.391 local terms energy: -308.500766 where: bonds (distance) C4'-P energy: -58.671 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -65.938 flat angles P-C4'-P energy: -44.579 tors. eta vs tors. theta energy: -80.888 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: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1007.411913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.411913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.020375 (E_RNA) where: Base-Base interactions energy: -683.845 where: short stacking energy: -281.411 Base-Backbone interact. energy: -1.338 local terms energy: -322.837942 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -66.530 flat angles C4'-P-C4' energy: -61.558 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -94.330 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -976.189178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.189178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.108158 (E_RNA) where: Base-Base interactions energy: -670.468 where: short stacking energy: -267.447 Base-Backbone interact. energy: -2.299 local terms energy: -304.341519 where: bonds (distance) C4'-P energy: -57.081 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -66.086 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -84.891 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1335.332293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.332293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.210405 (E_RNA) where: Base-Base interactions energy: -947.419 where: short stacking energy: -372.490 Base-Backbone interact. energy: -2.664 local terms energy: -386.127082 where: bonds (distance) C4'-P energy: -71.593 bonds (distance) P-C4' energy: -71.030 flat angles C4'-P-C4' energy: -88.509 flat angles P-C4'-P energy: -49.711 tors. eta vs tors. theta energy: -105.284 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: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1316.590679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.590679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.456373 (E_RNA) where: Base-Base interactions energy: -920.023 where: short stacking energy: -390.321 Base-Backbone interact. energy: -0.183 local terms energy: -397.250263 where: bonds (distance) C4'-P energy: -71.483 bonds (distance) P-C4' energy: -72.829 flat angles C4'-P-C4' energy: -76.897 flat angles P-C4'-P energy: -55.668 tors. eta vs tors. theta energy: -120.372 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: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1297.118535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.118535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.614579 (E_RNA) where: Base-Base interactions energy: -935.365 where: short stacking energy: -375.836 Base-Backbone interact. energy: -2.206 local terms energy: -360.043370 where: bonds (distance) C4'-P energy: -58.777 bonds (distance) P-C4' energy: -64.271 flat angles C4'-P-C4' energy: -71.990 flat angles P-C4'-P energy: -52.142 tors. eta vs tors. theta energy: -112.863 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: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1210.585053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.585053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.936543 (E_RNA) where: Base-Base interactions energy: -855.760 where: short stacking energy: -383.164 Base-Backbone interact. energy: 0.105 local terms energy: -355.281804 where: bonds (distance) C4'-P energy: -64.228 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -55.916 tors. eta vs tors. theta energy: -111.929 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1204.595205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.595205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.032558 (E_RNA) where: Base-Base interactions energy: -834.874 where: short stacking energy: -348.819 Base-Backbone interact. energy: -1.466 local terms energy: -370.692072 where: bonds (distance) C4'-P energy: -61.594 bonds (distance) P-C4' energy: -65.139 flat angles C4'-P-C4' energy: -79.753 flat angles P-C4'-P energy: -54.179 tors. eta vs tors. theta energy: -110.028 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: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1172.873154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.873154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.600839 (E_RNA) where: Base-Base interactions energy: -824.247 where: short stacking energy: -349.489 Base-Backbone interact. energy: -0.924 local terms energy: -348.429550 where: bonds (distance) C4'-P energy: -62.449 bonds (distance) P-C4' energy: -61.803 flat angles C4'-P-C4' energy: -67.823 flat angles P-C4'-P energy: -55.220 tors. eta vs tors. theta energy: -101.134 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1065.144116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.144116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.232249 (E_RNA) where: Base-Base interactions energy: -733.341 where: short stacking energy: -299.828 Base-Backbone interact. energy: -0.529 local terms energy: -332.362643 where: bonds (distance) C4'-P energy: -58.071 bonds (distance) P-C4' energy: -62.205 flat angles C4'-P-C4' energy: -75.515 flat angles P-C4'-P energy: -49.152 tors. eta vs tors. theta energy: -87.419 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: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1009.589578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.589578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.366598 (E_RNA) where: Base-Base interactions energy: -722.890 where: short stacking energy: -314.379 Base-Backbone interact. energy: -0.532 local terms energy: -287.944536 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -72.832 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -93.639 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: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -992.748415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.748415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.971903 (E_RNA) where: Base-Base interactions energy: -684.031 where: short stacking energy: -288.794 Base-Backbone interact. energy: 0.480 local terms energy: -310.420287 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -61.834 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -58.480 tors. eta vs tors. theta energy: -79.115 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: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -965.963324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.963324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.083045 (E_RNA) where: Base-Base interactions energy: -637.473 where: short stacking energy: -277.636 Base-Backbone interact. energy: 0.110 local terms energy: -330.720333 where: bonds (distance) C4'-P energy: -62.619 bonds (distance) P-C4' energy: -65.257 flat angles C4'-P-C4' energy: -74.098 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -82.043 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1349.882158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.882158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.256844 (E_RNA) where: Base-Base interactions energy: -940.464 where: short stacking energy: -368.233 Base-Backbone interact. energy: -0.934 local terms energy: -408.858647 where: bonds (distance) C4'-P energy: -81.025 bonds (distance) P-C4' energy: -81.141 flat angles C4'-P-C4' energy: -79.714 flat angles P-C4'-P energy: -51.056 tors. eta vs tors. theta energy: -115.922 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1309.806090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.806090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.288869 (E_RNA) where: Base-Base interactions energy: -912.372 where: short stacking energy: -383.683 Base-Backbone interact. energy: -0.902 local terms energy: -398.014946 where: bonds (distance) C4'-P energy: -72.249 bonds (distance) P-C4' energy: -65.113 flat angles C4'-P-C4' energy: -82.987 flat angles P-C4'-P energy: -62.872 tors. eta vs tors. theta energy: -114.794 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: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1281.393650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.393650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.893204 (E_RNA) where: Base-Base interactions energy: -900.319 where: short stacking energy: -358.232 Base-Backbone interact. energy: -1.707 local terms energy: -379.867243 where: bonds (distance) C4'-P energy: -60.849 bonds (distance) P-C4' energy: -68.313 flat angles C4'-P-C4' energy: -81.130 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -115.947 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1198.043166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.043166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.301243 (E_RNA) where: Base-Base interactions energy: -831.364 where: short stacking energy: -353.409 Base-Backbone interact. energy: 0.676 local terms energy: -368.613708 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -56.797 flat angles C4'-P-C4' energy: -87.598 flat angles P-C4'-P energy: -55.124 tors. eta vs tors. theta energy: -110.816 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1200.072798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.072798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.762595 (E_RNA) where: Base-Base interactions energy: -838.448 where: short stacking energy: -349.326 Base-Backbone interact. energy: -0.856 local terms energy: -361.458496 where: bonds (distance) C4'-P energy: -71.323 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -70.975 flat angles P-C4'-P energy: -53.491 tors. eta vs tors. theta energy: -107.483 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1159.551674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.551674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.216611 (E_RNA) where: Base-Base interactions energy: -819.161 where: short stacking energy: -317.662 Base-Backbone interact. energy: -2.066 local terms energy: -338.989987 where: bonds (distance) C4'-P energy: -67.378 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -78.923 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -94.213 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1053.678133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.678133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.854964 (E_RNA) where: Base-Base interactions energy: -730.831 where: short stacking energy: -315.642 Base-Backbone interact. energy: -1.259 local terms energy: -322.764821 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -70.906 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -94.646 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1007.609544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.609544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.647807 (E_RNA) where: Base-Base interactions energy: -709.947 where: short stacking energy: -293.257 Base-Backbone interact. energy: -1.161 local terms energy: -297.540006 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -82.837 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -984.541844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.541844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.832621 (E_RNA) where: Base-Base interactions energy: -661.088 where: short stacking energy: -294.393 Base-Backbone interact. energy: -1.379 local terms energy: -323.364762 where: bonds (distance) C4'-P energy: -70.187 bonds (distance) P-C4' energy: -58.172 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -49.687 tors. eta vs tors. theta energy: -92.099 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -950.173597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.173597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.887940 (E_RNA) where: Base-Base interactions energy: -646.905 where: short stacking energy: -275.248 Base-Backbone interact. energy: -0.867 local terms energy: -303.116362 where: bonds (distance) C4'-P energy: -55.319 bonds (distance) P-C4' energy: -58.653 flat angles C4'-P-C4' energy: -75.617 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -72.343 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1342.014386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.014386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.770897 (E_RNA) where: Base-Base interactions energy: -959.187 where: short stacking energy: -389.440 Base-Backbone interact. energy: -2.583 local terms energy: -381.001448 where: bonds (distance) C4'-P energy: -68.735 bonds (distance) P-C4' energy: -65.066 flat angles C4'-P-C4' energy: -87.948 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -112.899 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1321.922473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.922473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.122786 (E_RNA) where: Base-Base interactions energy: -924.106 where: short stacking energy: -390.801 Base-Backbone interact. energy: -0.094 local terms energy: -398.922168 where: bonds (distance) C4'-P energy: -70.463 bonds (distance) P-C4' energy: -78.240 flat angles C4'-P-C4' energy: -79.370 flat angles P-C4'-P energy: -50.507 tors. eta vs tors. theta energy: -120.342 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1250.819115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.819115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.178750 (E_RNA) where: Base-Base interactions energy: -889.339 where: short stacking energy: -360.015 Base-Backbone interact. energy: 2.809 local terms energy: -364.648440 where: bonds (distance) C4'-P energy: -58.507 bonds (distance) P-C4' energy: -68.701 flat angles C4'-P-C4' energy: -79.340 flat angles P-C4'-P energy: -55.715 tors. eta vs tors. theta energy: -102.385 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1260.392365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.392365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.631831 (E_RNA) where: Base-Base interactions energy: -892.222 where: short stacking energy: -373.241 Base-Backbone interact. energy: -2.268 local terms energy: -366.142479 where: bonds (distance) C4'-P energy: -68.428 bonds (distance) P-C4' energy: -67.900 flat angles C4'-P-C4' energy: -66.698 flat angles P-C4'-P energy: -50.422 tors. eta vs tors. theta energy: -112.695 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1207.168914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.168914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.524931 (E_RNA) where: Base-Base interactions energy: -825.472 where: short stacking energy: -345.040 Base-Backbone interact. energy: -0.906 local terms energy: -381.147228 where: bonds (distance) C4'-P energy: -64.847 bonds (distance) P-C4' energy: -63.534 flat angles C4'-P-C4' energy: -83.684 flat angles P-C4'-P energy: -58.764 tors. eta vs tors. theta energy: -110.319 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1151.934320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.934320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.022303 (E_RNA) where: Base-Base interactions energy: -815.215 where: short stacking energy: -342.166 Base-Backbone interact. energy: 3.663 local terms energy: -341.470597 where: bonds (distance) C4'-P energy: -61.836 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -69.072 flat angles P-C4'-P energy: -50.325 tors. eta vs tors. theta energy: -102.549 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: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1041.114434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.114434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.131814 (E_RNA) where: Base-Base interactions energy: -735.359 where: short stacking energy: -302.392 Base-Backbone interact. energy: -0.467 local terms energy: -306.305277 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -71.413 flat angles P-C4'-P energy: -47.202 tors. eta vs tors. theta energy: -82.742 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1006.170547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.170547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.673009 (E_RNA) where: Base-Base interactions energy: -695.807 where: short stacking energy: -298.460 Base-Backbone interact. energy: 0.098 local terms energy: -311.964174 where: bonds (distance) C4'-P energy: -59.232 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -69.398 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -90.868 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: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -968.667408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.667408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.966107 (E_RNA) where: Base-Base interactions energy: -676.540 where: short stacking energy: -279.891 Base-Backbone interact. energy: -0.286 local terms energy: -293.140239 where: bonds (distance) C4'-P energy: -52.522 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -70.621 flat angles P-C4'-P energy: -55.364 tors. eta vs tors. theta energy: -70.884 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -969.603212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.603212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.265130 (E_RNA) where: Base-Base interactions energy: -678.848 where: short stacking energy: -276.122 Base-Backbone interact. energy: 0.518 local terms energy: -291.935457 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -68.452 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -76.999 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: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1350.545634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.545634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.978423 (E_RNA) where: Base-Base interactions energy: -955.882 where: short stacking energy: -374.225 Base-Backbone interact. energy: -0.254 local terms energy: -395.842560 where: bonds (distance) C4'-P energy: -73.320 bonds (distance) P-C4' energy: -78.617 flat angles C4'-P-C4' energy: -80.206 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -115.992 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: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1314.332467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.332467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.076320 (E_RNA) where: Base-Base interactions energy: -903.774 where: short stacking energy: -383.334 Base-Backbone interact. energy: -0.949 local terms energy: -410.353105 where: bonds (distance) C4'-P energy: -72.091 bonds (distance) P-C4' energy: -76.611 flat angles C4'-P-C4' energy: -81.835 flat angles P-C4'-P energy: -60.007 tors. eta vs tors. theta energy: -119.808 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1276.369666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.369666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.443359 (E_RNA) where: Base-Base interactions energy: -896.597 where: short stacking energy: -376.228 Base-Backbone interact. energy: -2.597 local terms energy: -378.249839 where: bonds (distance) C4'-P energy: -62.763 bonds (distance) P-C4' energy: -63.446 flat angles C4'-P-C4' energy: -79.548 flat angles P-C4'-P energy: -54.197 tors. eta vs tors. theta energy: -118.295 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1252.231115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.231115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.481165 (E_RNA) where: Base-Base interactions energy: -888.541 where: short stacking energy: -363.058 Base-Backbone interact. energy: -1.030 local terms energy: -363.910324 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -77.245 flat angles C4'-P-C4' energy: -74.100 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -111.604 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: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1187.115822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.115822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.039973 (E_RNA) where: Base-Base interactions energy: -821.297 where: short stacking energy: -343.127 Base-Backbone interact. energy: 0.186 local terms energy: -366.928813 where: bonds (distance) C4'-P energy: -66.577 bonds (distance) P-C4' energy: -64.133 flat angles C4'-P-C4' energy: -82.481 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -107.589 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: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1164.793483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.793483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.379667 (E_RNA) where: Base-Base interactions energy: -822.985 where: short stacking energy: -342.787 Base-Backbone interact. energy: -2.491 local terms energy: -340.904400 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -79.746 flat angles P-C4'-P energy: -51.438 tors. eta vs tors. theta energy: -99.689 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: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1044.858804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.858804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.278094 (E_RNA) where: Base-Base interactions energy: -720.975 where: short stacking energy: -303.011 Base-Backbone interact. energy: -0.044 local terms energy: -325.259573 where: bonds (distance) C4'-P energy: -63.138 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -68.303 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -90.248 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: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -987.328115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.328115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.502065 (E_RNA) where: Base-Base interactions energy: -688.498 where: short stacking energy: -290.435 Base-Backbone interact. energy: 1.157 local terms energy: -301.160587 where: bonds (distance) C4'-P energy: -55.119 bonds (distance) P-C4' energy: -65.039 flat angles C4'-P-C4' energy: -68.874 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -82.221 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -959.003035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.003035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.247506 (E_RNA) where: Base-Base interactions energy: -672.766 where: short stacking energy: -270.820 Base-Backbone interact. energy: 3.361 local terms energy: -290.841568 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -65.945 flat angles C4'-P-C4' energy: -63.202 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -77.715 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: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -953.698032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.698032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.191429 (E_RNA) where: Base-Base interactions energy: -664.035 where: short stacking energy: -278.986 Base-Backbone interact. energy: 0.783 local terms energy: -292.939528 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -72.287 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1335.058445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.058445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.423853 (E_RNA) where: Base-Base interactions energy: -946.388 where: short stacking energy: -378.352 Base-Backbone interact. energy: -1.120 local terms energy: -387.915984 where: bonds (distance) C4'-P energy: -66.397 bonds (distance) P-C4' energy: -74.098 flat angles C4'-P-C4' energy: -80.025 flat angles P-C4'-P energy: -53.714 tors. eta vs tors. theta energy: -113.681 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1309.973419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.973419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.978462 (E_RNA) where: Base-Base interactions energy: -904.330 where: short stacking energy: -399.539 Base-Backbone interact. energy: 0.486 local terms energy: -407.133919 where: bonds (distance) C4'-P energy: -70.734 bonds (distance) P-C4' energy: -79.310 flat angles C4'-P-C4' energy: -82.554 flat angles P-C4'-P energy: -54.539 tors. eta vs tors. theta energy: -119.997 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1297.987642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.987642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.489549 (E_RNA) where: Base-Base interactions energy: -893.693 where: short stacking energy: -389.753 Base-Backbone interact. energy: -2.245 local terms energy: -402.551618 where: bonds (distance) C4'-P energy: -71.055 bonds (distance) P-C4' energy: -69.550 flat angles C4'-P-C4' energy: -86.611 flat angles P-C4'-P energy: -55.560 tors. eta vs tors. theta energy: -119.776 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: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1234.661769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.661769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.396990 (E_RNA) where: Base-Base interactions energy: -878.252 where: short stacking energy: -366.564 Base-Backbone interact. energy: -1.220 local terms energy: -355.924452 where: bonds (distance) C4'-P energy: -62.985 bonds (distance) P-C4' energy: -60.951 flat angles C4'-P-C4' energy: -73.022 flat angles P-C4'-P energy: -45.579 tors. eta vs tors. theta energy: -113.388 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1193.531099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.531099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.289632 (E_RNA) where: Base-Base interactions energy: -830.531 where: short stacking energy: -347.084 Base-Backbone interact. energy: -2.436 local terms energy: -361.323076 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -62.397 flat angles C4'-P-C4' energy: -77.178 flat angles P-C4'-P energy: -58.049 tors. eta vs tors. theta energy: -106.893 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1171.829029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.829029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.426112 (E_RNA) where: Base-Base interactions energy: -804.577 where: short stacking energy: -344.505 Base-Backbone interact. energy: -1.139 local terms energy: -366.710426 where: bonds (distance) C4'-P energy: -57.342 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -83.122 flat angles P-C4'-P energy: -52.251 tors. eta vs tors. theta energy: -116.315 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1111.361155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.361155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.456374 (E_RNA) where: Base-Base interactions energy: -785.264 where: short stacking energy: -313.014 Base-Backbone interact. energy: 0.352 local terms energy: -327.544742 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -65.094 flat angles C4'-P-C4' energy: -80.211 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -82.149 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: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1016.948751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.948751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.279286 (E_RNA) where: Base-Base interactions energy: -720.559 where: short stacking energy: -304.312 Base-Backbone interact. energy: -0.435 local terms energy: -297.285598 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -72.216 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -79.852 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: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -976.350662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.350662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.902872 (E_RNA) where: Base-Base interactions energy: -681.393 where: short stacking energy: -278.183 Base-Backbone interact. energy: -1.153 local terms energy: -294.356801 where: bonds (distance) C4'-P energy: -54.661 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -68.679 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -85.057 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: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -946.522764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.522764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.529313 (E_RNA) where: Base-Base interactions energy: -645.652 where: short stacking energy: -262.820 Base-Backbone interact. energy: -1.116 local terms energy: -300.761319 where: bonds (distance) C4'-P energy: -59.139 bonds (distance) P-C4' energy: -67.725 flat angles C4'-P-C4' energy: -63.037 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -77.379 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: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1337.073934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.073934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.281086 (E_RNA) where: Base-Base interactions energy: -943.946 where: short stacking energy: -360.026 Base-Backbone interact. energy: -1.327 local terms energy: -393.008447 where: bonds (distance) C4'-P energy: -65.708 bonds (distance) P-C4' energy: -78.524 flat angles C4'-P-C4' energy: -86.648 flat angles P-C4'-P energy: -52.187 tors. eta vs tors. theta energy: -109.942 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1312.511715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.511715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.107170 (E_RNA) where: Base-Base interactions energy: -899.480 where: short stacking energy: -389.591 Base-Backbone interact. energy: -0.804 local terms energy: -412.823173 where: bonds (distance) C4'-P energy: -74.959 bonds (distance) P-C4' energy: -69.200 flat angles C4'-P-C4' energy: -89.556 flat angles P-C4'-P energy: -61.004 tors. eta vs tors. theta energy: -118.104 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: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1271.758437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.758437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.658662 (E_RNA) where: Base-Base interactions energy: -887.668 where: short stacking energy: -373.691 Base-Backbone interact. energy: -1.696 local terms energy: -383.294987 where: bonds (distance) C4'-P energy: -64.744 bonds (distance) P-C4' energy: -61.575 flat angles C4'-P-C4' energy: -84.798 flat angles P-C4'-P energy: -54.661 tors. eta vs tors. theta energy: -117.516 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: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1240.136540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.136540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.726089 (E_RNA) where: Base-Base interactions energy: -858.391 where: short stacking energy: -356.941 Base-Backbone interact. energy: -2.035 local terms energy: -380.299932 where: bonds (distance) C4'-P energy: -76.444 bonds (distance) P-C4' energy: -75.945 flat angles C4'-P-C4' energy: -80.165 flat angles P-C4'-P energy: -48.503 tors. eta vs tors. theta energy: -99.242 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: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1212.157042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.157042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.621510 (E_RNA) where: Base-Base interactions energy: -855.031 where: short stacking energy: -351.012 Base-Backbone interact. energy: -0.936 local terms energy: -356.654169 where: bonds (distance) C4'-P energy: -69.552 bonds (distance) P-C4' energy: -61.833 flat angles C4'-P-C4' energy: -69.226 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -108.501 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1191.397405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.397405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.639099 (E_RNA) where: Base-Base interactions energy: -817.970 where: short stacking energy: -366.211 Base-Backbone interact. energy: -1.741 local terms energy: -372.927694 where: bonds (distance) C4'-P energy: -66.905 bonds (distance) P-C4' energy: -64.290 flat angles C4'-P-C4' energy: -82.148 flat angles P-C4'-P energy: -50.845 tors. eta vs tors. theta energy: -108.740 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1080.964835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.964835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.164371 (E_RNA) where: Base-Base interactions energy: -768.689 where: short stacking energy: -323.901 Base-Backbone interact. energy: -1.515 local terms energy: -311.960562 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -68.324 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -93.508 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1029.618690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.618690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.527569 (E_RNA) where: Base-Base interactions energy: -694.177 where: short stacking energy: -295.375 Base-Backbone interact. energy: -0.463 local terms energy: -337.887973 where: bonds (distance) C4'-P energy: -62.994 bonds (distance) P-C4' energy: -64.506 flat angles C4'-P-C4' energy: -71.296 flat angles P-C4'-P energy: -55.646 tors. eta vs tors. theta energy: -83.446 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: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -976.352647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.352647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.015447 (E_RNA) where: Base-Base interactions energy: -668.512 where: short stacking energy: -274.296 Base-Backbone interact. energy: -0.541 local terms energy: -308.962085 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -63.030 flat angles C4'-P-C4' energy: -78.282 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -84.502 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -940.166641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.166641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.290369 (E_RNA) where: Base-Base interactions energy: -679.049 where: short stacking energy: -291.110 Base-Backbone interact. energy: -1.156 local terms energy: -261.085709 where: bonds (distance) C4'-P energy: -60.806 bonds (distance) P-C4' energy: -53.609 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -80.005 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1331.834881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.834881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.196797 (E_RNA) where: Base-Base interactions energy: -947.567 where: short stacking energy: -384.996 Base-Backbone interact. energy: -2.456 local terms energy: -382.173814 where: bonds (distance) C4'-P energy: -71.335 bonds (distance) P-C4' energy: -77.855 flat angles C4'-P-C4' energy: -76.199 flat angles P-C4'-P energy: -48.677 tors. eta vs tors. theta energy: -108.108 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1299.865423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.865423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.457561 (E_RNA) where: Base-Base interactions energy: -909.718 where: short stacking energy: -404.918 Base-Backbone interact. energy: -1.055 local terms energy: -389.684383 where: bonds (distance) C4'-P energy: -67.052 bonds (distance) P-C4' energy: -70.431 flat angles C4'-P-C4' energy: -78.707 flat angles P-C4'-P energy: -59.160 tors. eta vs tors. theta energy: -114.334 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: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1289.894073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.894073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.737404 (E_RNA) where: Base-Base interactions energy: -912.878 where: short stacking energy: -373.591 Base-Backbone interact. energy: -1.779 local terms energy: -376.080131 where: bonds (distance) C4'-P energy: -64.457 bonds (distance) P-C4' energy: -70.658 flat angles C4'-P-C4' energy: -78.314 flat angles P-C4'-P energy: -53.909 tors. eta vs tors. theta energy: -108.743 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: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1252.966435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.966435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.888977 (E_RNA) where: Base-Base interactions energy: -874.777 where: short stacking energy: -372.383 Base-Backbone interact. energy: -0.420 local terms energy: -378.691102 where: bonds (distance) C4'-P energy: -63.578 bonds (distance) P-C4' energy: -62.784 flat angles C4'-P-C4' energy: -86.367 flat angles P-C4'-P energy: -53.350 tors. eta vs tors. theta energy: -112.611 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: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1212.366091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.366091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.426448 (E_RNA) where: Base-Base interactions energy: -840.418 where: short stacking energy: -353.644 Base-Backbone interact. energy: -2.103 local terms energy: -370.905204 where: bonds (distance) C4'-P energy: -61.323 bonds (distance) P-C4' energy: -74.568 flat angles C4'-P-C4' energy: -81.537 flat angles P-C4'-P energy: -48.461 tors. eta vs tors. theta energy: -105.016 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: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1156.874076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.874076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.887657 (E_RNA) where: Base-Base interactions energy: -828.906 where: short stacking energy: -379.106 Base-Backbone interact. energy: -2.542 local terms energy: -326.440217 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -58.795 flat angles C4'-P-C4' energy: -73.908 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -103.540 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1069.484925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.484925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.000595 (E_RNA) where: Base-Base interactions energy: -746.018 where: short stacking energy: -312.343 Base-Backbone interact. energy: -0.842 local terms energy: -323.140413 where: bonds (distance) C4'-P energy: -63.705 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -65.813 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -96.053 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1054.919735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.919735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.918792 (E_RNA) where: Base-Base interactions energy: -728.012 where: short stacking energy: -307.395 Base-Backbone interact. energy: 1.690 local terms energy: -329.597253 where: bonds (distance) C4'-P energy: -56.884 bonds (distance) P-C4' energy: -64.026 flat angles C4'-P-C4' energy: -66.157 flat angles P-C4'-P energy: -46.469 tors. eta vs tors. theta energy: -96.061 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: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -975.327600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.327600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.878545 (E_RNA) where: Base-Base interactions energy: -677.616 where: short stacking energy: -284.415 Base-Backbone interact. energy: -1.562 local terms energy: -297.700250 where: bonds (distance) C4'-P energy: -54.107 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -65.386 flat angles P-C4'-P energy: -48.800 tors. eta vs tors. theta energy: -82.768 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: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -963.703346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.703346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.361610 (E_RNA) where: Base-Base interactions energy: -662.934 where: short stacking energy: -284.260 Base-Backbone interact. energy: -0.967 local terms energy: -300.460180 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -70.606 flat angles P-C4'-P energy: -43.140 tors. eta vs tors. theta energy: -81.813 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1359.188964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.188964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.413031 (E_RNA) where: Base-Base interactions energy: -963.592 where: short stacking energy: -387.066 Base-Backbone interact. energy: -1.777 local terms energy: -394.043631 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -67.737 flat angles C4'-P-C4' energy: -88.168 flat angles P-C4'-P energy: -58.308 tors. eta vs tors. theta energy: -118.112 Dist. restrs. and SS energy: 0.224 (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: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1308.085879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.085879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.745643 (E_RNA) where: Base-Base interactions energy: -933.367 where: short stacking energy: -402.962 Base-Backbone interact. energy: -2.118 local terms energy: -373.260165 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -64.376 flat angles C4'-P-C4' energy: -76.965 flat angles P-C4'-P energy: -60.792 tors. eta vs tors. theta energy: -116.973 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: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1287.053255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.053255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.486152 (E_RNA) where: Base-Base interactions energy: -899.879 where: short stacking energy: -373.308 Base-Backbone interact. energy: -0.597 local terms energy: -388.010668 where: bonds (distance) C4'-P energy: -64.535 bonds (distance) P-C4' energy: -74.189 flat angles C4'-P-C4' energy: -78.933 flat angles P-C4'-P energy: -49.587 tors. eta vs tors. theta energy: -120.766 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1217.924797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.924797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.610720 (E_RNA) where: Base-Base interactions energy: -839.797 where: short stacking energy: -353.796 Base-Backbone interact. energy: 1.439 local terms energy: -380.252827 where: bonds (distance) C4'-P energy: -64.427 bonds (distance) P-C4' energy: -69.758 flat angles C4'-P-C4' energy: -80.284 flat angles P-C4'-P energy: -51.927 tors. eta vs tors. theta energy: -113.856 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1210.479618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.479618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.702187 (E_RNA) where: Base-Base interactions energy: -852.744 where: short stacking energy: -356.919 Base-Backbone interact. energy: -0.907 local terms energy: -358.051035 where: bonds (distance) C4'-P energy: -64.168 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -72.922 flat angles P-C4'-P energy: -47.210 tors. eta vs tors. theta energy: -116.907 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1150.385300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.385300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.804818 (E_RNA) where: Base-Base interactions energy: -812.617 where: short stacking energy: -341.054 Base-Backbone interact. energy: -1.012 local terms energy: -338.175566 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -80.076 flat angles P-C4'-P energy: -44.353 tors. eta vs tors. theta energy: -101.458 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1089.950597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.950597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.379324 (E_RNA) where: Base-Base interactions energy: -750.356 where: short stacking energy: -321.859 Base-Backbone interact. energy: -0.849 local terms energy: -340.174047 where: bonds (distance) C4'-P energy: -64.431 bonds (distance) P-C4' energy: -67.003 flat angles C4'-P-C4' energy: -69.631 flat angles P-C4'-P energy: -50.144 tors. eta vs tors. theta energy: -88.965 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1041.987712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.987712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.840645 (E_RNA) where: Base-Base interactions energy: -717.613 where: short stacking energy: -328.144 Base-Backbone interact. energy: -0.776 local terms energy: -324.451779 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -62.198 flat angles C4'-P-C4' energy: -67.156 flat angles P-C4'-P energy: -48.883 tors. eta vs tors. theta energy: -92.672 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: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -951.884252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.884252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.717796 (E_RNA) where: Base-Base interactions energy: -691.847 where: short stacking energy: -282.139 Base-Backbone interact. energy: -0.388 local terms energy: -260.482859 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -71.644 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: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -958.555290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.555290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.651252 (E_RNA) where: Base-Base interactions energy: -675.008 where: short stacking energy: -282.153 Base-Backbone interact. energy: -0.759 local terms energy: -283.884470 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -68.012 flat angles C4'-P-C4' energy: -63.711 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -75.062 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1342.529699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.529699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.269322 (E_RNA) where: Base-Base interactions energy: -947.110 where: short stacking energy: -370.642 Base-Backbone interact. energy: -1.664 local terms energy: -394.494387 where: bonds (distance) C4'-P energy: -74.929 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -83.643 flat angles P-C4'-P energy: -55.229 tors. eta vs tors. theta energy: -116.063 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1315.056351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.056351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.683669 (E_RNA) where: Base-Base interactions energy: -927.224 where: short stacking energy: -382.327 Base-Backbone interact. energy: -1.560 local terms energy: -386.900274 where: bonds (distance) C4'-P energy: -66.821 bonds (distance) P-C4' energy: -70.738 flat angles C4'-P-C4' energy: -74.946 flat angles P-C4'-P energy: -56.955 tors. eta vs tors. theta energy: -117.441 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1245.883287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.883287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.816012 (E_RNA) where: Base-Base interactions energy: -884.403 where: short stacking energy: -381.100 Base-Backbone interact. energy: 3.755 local terms energy: -366.167892 where: bonds (distance) C4'-P energy: -69.632 bonds (distance) P-C4' energy: -64.216 flat angles C4'-P-C4' energy: -73.319 flat angles P-C4'-P energy: -52.782 tors. eta vs tors. theta energy: -106.218 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1223.105387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.105387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.620544 (E_RNA) where: Base-Base interactions energy: -865.860 where: short stacking energy: -354.830 Base-Backbone interact. energy: -0.459 local terms energy: -357.301654 where: bonds (distance) C4'-P energy: -63.339 bonds (distance) P-C4' energy: -62.361 flat angles C4'-P-C4' energy: -79.798 flat angles P-C4'-P energy: -47.392 tors. eta vs tors. theta energy: -104.413 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: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1208.048221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.048221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.939847 (E_RNA) where: Base-Base interactions energy: -837.490 where: short stacking energy: -354.150 Base-Backbone interact. energy: -0.154 local terms energy: -373.295783 where: bonds (distance) C4'-P energy: -64.782 bonds (distance) P-C4' energy: -66.296 flat angles C4'-P-C4' energy: -74.552 flat angles P-C4'-P energy: -50.585 tors. eta vs tors. theta energy: -117.080 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1131.514890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.514890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.409096 (E_RNA) where: Base-Base interactions energy: -800.417 where: short stacking energy: -333.204 Base-Backbone interact. energy: -1.294 local terms energy: -330.697878 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -56.594 flat angles C4'-P-C4' energy: -73.173 flat angles P-C4'-P energy: -59.799 tors. eta vs tors. theta energy: -93.557 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: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1043.037024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.037024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.052073 (E_RNA) where: Base-Base interactions energy: -712.064 where: short stacking energy: -312.272 Base-Backbone interact. energy: -0.990 local terms energy: -332.997464 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -79.110 flat angles P-C4'-P energy: -41.465 tors. eta vs tors. theta energy: -98.467 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1007.994202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.994202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.240717 (E_RNA) where: Base-Base interactions energy: -694.620 where: short stacking energy: -290.088 Base-Backbone interact. energy: 0.138 local terms energy: -317.759310 where: bonds (distance) C4'-P energy: -60.612 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -67.792 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -89.405 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. 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: -966.574925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.574925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.249304 (E_RNA) where: Base-Base interactions energy: -680.362 where: short stacking energy: -292.407 Base-Backbone interact. energy: -0.977 local terms energy: -287.910538 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -62.567 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -78.350 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -960.058363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.058363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.722160 (E_RNA) where: Base-Base interactions energy: -652.455 where: short stacking energy: -266.147 Base-Backbone interact. energy: 2.979 local terms energy: -312.246086 where: bonds (distance) C4'-P energy: -68.672 bonds (distance) P-C4' energy: -59.516 flat angles C4'-P-C4' energy: -67.819 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -79.107 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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1348.458278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.458278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.687788 (E_RNA) where: Base-Base interactions energy: -950.197 where: short stacking energy: -381.548 Base-Backbone interact. energy: 0.178 local terms energy: -399.668624 where: bonds (distance) C4'-P energy: -69.815 bonds (distance) P-C4' energy: -72.773 flat angles C4'-P-C4' energy: -78.994 flat angles P-C4'-P energy: -64.174 tors. eta vs tors. theta energy: -113.912 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1330.475830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.475830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.875507 (E_RNA) where: Base-Base interactions energy: -932.703 where: short stacking energy: -378.567 Base-Backbone interact. energy: -1.930 local terms energy: -397.242518 where: bonds (distance) C4'-P energy: -73.412 bonds (distance) P-C4' energy: -71.477 flat angles C4'-P-C4' energy: -82.798 flat angles P-C4'-P energy: -49.771 tors. eta vs tors. theta energy: -119.784 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: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1254.230092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.230092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.309636 (E_RNA) where: Base-Base interactions energy: -880.657 where: short stacking energy: -360.471 Base-Backbone interact. energy: -1.860 local terms energy: -372.792511 where: bonds (distance) C4'-P energy: -70.453 bonds (distance) P-C4' energy: -63.788 flat angles C4'-P-C4' energy: -76.401 flat angles P-C4'-P energy: -50.615 tors. eta vs tors. theta energy: -111.535 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1225.693716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.693716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.600751 (E_RNA) where: Base-Base interactions energy: -852.264 where: short stacking energy: -368.477 Base-Backbone interact. energy: 1.716 local terms energy: -377.052940 where: bonds (distance) C4'-P energy: -65.588 bonds (distance) P-C4' energy: -61.750 flat angles C4'-P-C4' energy: -80.419 flat angles P-C4'-P energy: -59.619 tors. eta vs tors. theta energy: -109.677 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: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1197.665132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.665132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.316365 (E_RNA) where: Base-Base interactions energy: -840.691 where: short stacking energy: -337.892 Base-Backbone interact. energy: -0.429 local terms energy: -357.195956 where: bonds (distance) C4'-P energy: -64.680 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -82.609 flat angles P-C4'-P energy: -44.514 tors. eta vs tors. theta energy: -104.885 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1155.189846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.189846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.619993 (E_RNA) where: Base-Base interactions energy: -797.889 where: short stacking energy: -337.944 Base-Backbone interact. energy: -1.764 local terms energy: -355.967213 where: bonds (distance) C4'-P energy: -63.620 bonds (distance) P-C4' energy: -69.109 flat angles C4'-P-C4' energy: -71.419 flat angles P-C4'-P energy: -47.298 tors. eta vs tors. theta energy: -104.521 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: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1017.781064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.781064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.366498 (E_RNA) where: Base-Base interactions energy: -681.356 where: short stacking energy: -301.254 Base-Backbone interact. energy: -2.525 local terms energy: -335.486391 where: bonds (distance) C4'-P energy: -68.586 bonds (distance) P-C4' energy: -63.663 flat angles C4'-P-C4' energy: -65.236 flat angles P-C4'-P energy: -51.474 tors. eta vs tors. theta energy: -86.528 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -999.926514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.926514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.900753 (E_RNA) where: Base-Base interactions energy: -706.491 where: short stacking energy: -290.208 Base-Backbone interact. energy: -2.727 local terms energy: -291.682547 where: bonds (distance) C4'-P energy: -56.862 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -66.546 flat angles P-C4'-P energy: -41.996 tors. eta vs tors. theta energy: -68.883 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: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -981.102491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.102491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.656724 (E_RNA) where: Base-Base interactions energy: -680.592 where: short stacking energy: -287.617 Base-Backbone interact. energy: -0.700 local terms energy: -301.364551 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -58.850 flat angles C4'-P-C4' energy: -67.219 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -80.149 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: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -934.977544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.977544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.979804 (E_RNA) where: Base-Base interactions energy: -651.197 where: short stacking energy: -254.378 Base-Backbone interact. energy: -0.338 local terms energy: -284.444270 where: bonds (distance) C4'-P energy: -60.752 bonds (distance) P-C4' energy: -63.366 flat angles C4'-P-C4' energy: -63.412 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -59.957 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: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1348.810496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.810496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.426906 (E_RNA) where: Base-Base interactions energy: -944.000 where: short stacking energy: -390.206 Base-Backbone interact. energy: -2.117 local terms energy: -403.309492 where: bonds (distance) C4'-P energy: -74.102 bonds (distance) P-C4' energy: -76.231 flat angles C4'-P-C4' energy: -86.201 flat angles P-C4'-P energy: -55.308 tors. eta vs tors. theta energy: -111.467 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: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1323.855823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.855823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.439476 (E_RNA) where: Base-Base interactions energy: -924.976 where: short stacking energy: -389.146 Base-Backbone interact. energy: -2.659 local terms energy: -396.804824 where: bonds (distance) C4'-P energy: -70.430 bonds (distance) P-C4' energy: -79.235 flat angles C4'-P-C4' energy: -83.465 flat angles P-C4'-P energy: -52.978 tors. eta vs tors. theta energy: -110.697 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: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1248.849362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.849362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.684692 (E_RNA) where: Base-Base interactions energy: -869.224 where: short stacking energy: -367.202 Base-Backbone interact. energy: -0.539 local terms energy: -379.921437 where: bonds (distance) C4'-P energy: -67.182 bonds (distance) P-C4' energy: -66.796 flat angles C4'-P-C4' energy: -83.638 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -116.668 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: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1234.849617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.849617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.002737 (E_RNA) where: Base-Base interactions energy: -870.753 where: short stacking energy: -359.682 Base-Backbone interact. energy: 0.646 local terms energy: -365.895889 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -68.808 flat angles C4'-P-C4' energy: -78.433 flat angles P-C4'-P energy: -52.470 tors. eta vs tors. theta energy: -111.991 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1162.959348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.959348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.271771 (E_RNA) where: Base-Base interactions energy: -804.203 where: short stacking energy: -327.850 Base-Backbone interact. energy: -0.764 local terms energy: -358.304443 where: bonds (distance) C4'-P energy: -62.720 bonds (distance) P-C4' energy: -73.892 flat angles C4'-P-C4' energy: -77.712 flat angles P-C4'-P energy: -46.741 tors. eta vs tors. theta energy: -97.240 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1165.324777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.324777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.988371 (E_RNA) where: Base-Base interactions energy: -809.831 where: short stacking energy: -327.642 Base-Backbone interact. energy: -1.538 local terms energy: -355.618525 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -61.456 flat angles C4'-P-C4' energy: -81.695 flat angles P-C4'-P energy: -49.827 tors. eta vs tors. theta energy: -107.399 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: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -993.368975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.368975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.727618 (E_RNA) where: Base-Base interactions energy: -688.413 where: short stacking energy: -281.602 Base-Backbone interact. energy: -0.478 local terms energy: -305.836284 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -66.081 flat angles C4'-P-C4' energy: -77.271 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -81.525 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: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1041.406780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.406780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.916059 (E_RNA) where: Base-Base interactions energy: -717.557 where: short stacking energy: -308.964 Base-Backbone interact. energy: -0.799 local terms energy: -325.560042 where: bonds (distance) C4'-P energy: -70.624 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -69.664 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -88.721 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: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -970.295574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.295574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.826838 (E_RNA) where: Base-Base interactions energy: -674.464 where: short stacking energy: -284.048 Base-Backbone interact. energy: -0.478 local terms energy: -296.884419 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -64.418 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -89.014 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: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -947.237047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.237047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.755991 (E_RNA) where: Base-Base interactions energy: -643.422 where: short stacking energy: -276.270 Base-Backbone interact. energy: -2.349 local terms energy: -302.984977 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -63.839 flat angles C4'-P-C4' energy: -72.683 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -78.438 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: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1358.112599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.112599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.155631 (E_RNA) where: Base-Base interactions energy: -970.288 where: short stacking energy: -393.951 Base-Backbone interact. energy: -3.405 local terms energy: -385.462296 where: bonds (distance) C4'-P energy: -66.936 bonds (distance) P-C4' energy: -63.181 flat angles C4'-P-C4' energy: -88.421 flat angles P-C4'-P energy: -52.784 tors. eta vs tors. theta energy: -114.140 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1309.883428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.883428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.633123 (E_RNA) where: Base-Base interactions energy: -917.536 where: short stacking energy: -386.871 Base-Backbone interact. energy: -2.044 local terms energy: -391.053210 where: bonds (distance) C4'-P energy: -76.587 bonds (distance) P-C4' energy: -65.348 flat angles C4'-P-C4' energy: -81.857 flat angles P-C4'-P energy: -52.796 tors. eta vs tors. theta energy: -114.466 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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1264.317175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.317175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.370993 (E_RNA) where: Base-Base interactions energy: -877.259 where: short stacking energy: -364.392 Base-Backbone interact. energy: -1.760 local terms energy: -386.351508 where: bonds (distance) C4'-P energy: -65.468 bonds (distance) P-C4' energy: -74.605 flat angles C4'-P-C4' energy: -83.115 flat angles P-C4'-P energy: -50.411 tors. eta vs tors. theta energy: -112.753 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1228.485163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.485163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.895254 (E_RNA) where: Base-Base interactions energy: -848.099 where: short stacking energy: -361.236 Base-Backbone interact. energy: 0.123 local terms energy: -381.919175 where: bonds (distance) C4'-P energy: -65.263 bonds (distance) P-C4' energy: -65.801 flat angles C4'-P-C4' energy: -80.599 flat angles P-C4'-P energy: -60.930 tors. eta vs tors. theta energy: -109.326 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: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1160.250508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.250508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.947736 (E_RNA) where: Base-Base interactions energy: -812.981 where: short stacking energy: -338.832 Base-Backbone interact. energy: -1.050 local terms energy: -346.916428 where: bonds (distance) C4'-P energy: -67.660 bonds (distance) P-C4' energy: -66.243 flat angles C4'-P-C4' energy: -64.548 flat angles P-C4'-P energy: -45.525 tors. eta vs tors. theta energy: -102.942 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1172.910456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.910456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.787933 (E_RNA) where: Base-Base interactions energy: -828.784 where: short stacking energy: -363.898 Base-Backbone interact. energy: -1.647 local terms energy: -343.356749 where: bonds (distance) C4'-P energy: -56.336 bonds (distance) P-C4' energy: -61.871 flat angles C4'-P-C4' energy: -71.246 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -111.918 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: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1053.501290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.501290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.968560 (E_RNA) where: Base-Base interactions energy: -729.011 where: short stacking energy: -291.948 Base-Backbone interact. energy: -0.491 local terms energy: -325.466846 where: bonds (distance) C4'-P energy: -58.038 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -72.084 flat angles P-C4'-P energy: -50.549 tors. eta vs tors. theta energy: -83.946 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: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1033.475400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.475400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.203640 (E_RNA) where: Base-Base interactions energy: -731.911 where: short stacking energy: -315.383 Base-Backbone interact. energy: -0.224 local terms energy: -302.069007 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -71.347 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -93.228 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: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1049.498003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.498003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.297554 (E_RNA) where: Base-Base interactions energy: -734.619 where: short stacking energy: -305.467 Base-Backbone interact. energy: -0.524 local terms energy: -315.154275 where: bonds (distance) C4'-P energy: -61.129 bonds (distance) P-C4' energy: -58.356 flat angles C4'-P-C4' energy: -69.854 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -85.469 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: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -955.487749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.487749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.119279 (E_RNA) where: Base-Base interactions energy: -684.709 where: short stacking energy: -282.119 Base-Backbone interact. energy: -0.178 local terms energy: -271.232656 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -72.300 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1347.587184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.587184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.241599 (E_RNA) where: Base-Base interactions energy: -954.507 where: short stacking energy: -392.623 Base-Backbone interact. energy: 2.124 local terms energy: -395.858293 where: bonds (distance) C4'-P energy: -78.050 bonds (distance) P-C4' energy: -76.493 flat angles C4'-P-C4' energy: -79.085 flat angles P-C4'-P energy: -46.673 tors. eta vs tors. theta energy: -115.558 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: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1323.056844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.056844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.580507 (E_RNA) where: Base-Base interactions energy: -931.469 where: short stacking energy: -370.170 Base-Backbone interact. energy: -0.873 local terms energy: -392.238673 where: bonds (distance) C4'-P energy: -73.435 bonds (distance) P-C4' energy: -70.599 flat angles C4'-P-C4' energy: -74.097 flat angles P-C4'-P energy: -56.674 tors. eta vs tors. theta energy: -117.433 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: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1231.628500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.628500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.686683 (E_RNA) where: Base-Base interactions energy: -867.373 where: short stacking energy: -344.768 Base-Backbone interact. energy: 0.545 local terms energy: -365.858648 where: bonds (distance) C4'-P energy: -60.935 bonds (distance) P-C4' energy: -66.609 flat angles C4'-P-C4' energy: -82.242 flat angles P-C4'-P energy: -49.147 tors. eta vs tors. theta energy: -106.924 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1243.782778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.782778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.252797 (E_RNA) where: Base-Base interactions energy: -883.839 where: short stacking energy: -366.935 Base-Backbone interact. energy: 4.245 local terms energy: -365.657944 where: bonds (distance) C4'-P energy: -71.756 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -75.152 flat angles P-C4'-P energy: -55.915 tors. eta vs tors. theta energy: -109.153 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1196.635951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.635951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.722564 (E_RNA) where: Base-Base interactions energy: -820.192 where: short stacking energy: -353.810 Base-Backbone interact. energy: 2.143 local terms energy: -380.673588 where: bonds (distance) C4'-P energy: -71.064 bonds (distance) P-C4' energy: -69.361 flat angles C4'-P-C4' energy: -77.235 flat angles P-C4'-P energy: -53.756 tors. eta vs tors. theta energy: -109.258 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: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1160.178878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.178878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.328298 (E_RNA) where: Base-Base interactions energy: -812.984 where: short stacking energy: -347.940 Base-Backbone interact. energy: -0.309 local terms energy: -348.035181 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -62.135 flat angles C4'-P-C4' energy: -76.886 flat angles P-C4'-P energy: -53.880 tors. eta vs tors. theta energy: -101.349 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: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1041.837469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.837469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.841408 (E_RNA) where: Base-Base interactions energy: -732.193 where: short stacking energy: -313.422 Base-Backbone interact. energy: 2.351 local terms energy: -312.999435 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -64.838 flat angles C4'-P-C4' energy: -69.962 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -90.616 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: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1012.399935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.399935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.430260 (E_RNA) where: Base-Base interactions energy: -682.772 where: short stacking energy: -295.621 Base-Backbone interact. energy: -0.592 local terms energy: -330.066088 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -70.077 flat angles C4'-P-C4' energy: -65.601 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -88.590 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: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -989.325851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.325851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.824804 (E_RNA) where: Base-Base interactions energy: -706.322 where: short stacking energy: -293.064 Base-Backbone interact. energy: 0.869 local terms energy: -286.371864 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -70.773 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -78.844 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -956.242873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.242873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.699411 (E_RNA) where: Base-Base interactions energy: -658.794 where: short stacking energy: -283.980 Base-Backbone interact. energy: 1.136 local terms energy: -300.041714 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -66.227 flat angles C4'-P-C4' energy: -64.843 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -89.670 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1353.011021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.011021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.814150 (E_RNA) where: Base-Base interactions energy: -962.539 where: short stacking energy: -388.539 Base-Backbone interact. energy: -0.452 local terms energy: -390.823250 where: bonds (distance) C4'-P energy: -68.963 bonds (distance) P-C4' energy: -70.458 flat angles C4'-P-C4' energy: -77.641 flat angles P-C4'-P energy: -55.400 tors. eta vs tors. theta energy: -118.362 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1332.011794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.011794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.525618 (E_RNA) where: Base-Base interactions energy: -943.834 where: short stacking energy: -385.044 Base-Backbone interact. energy: 0.365 local terms energy: -389.056776 where: bonds (distance) C4'-P energy: -60.932 bonds (distance) P-C4' energy: -71.989 flat angles C4'-P-C4' energy: -81.935 flat angles P-C4'-P energy: -61.429 tors. eta vs tors. theta energy: -112.771 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1252.961032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.961032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.443396 (E_RNA) where: Base-Base interactions energy: -875.610 where: short stacking energy: -357.199 Base-Backbone interact. energy: -2.243 local terms energy: -375.590134 where: bonds (distance) C4'-P energy: -60.966 bonds (distance) P-C4' energy: -79.571 flat angles C4'-P-C4' energy: -74.761 flat angles P-C4'-P energy: -53.320 tors. eta vs tors. theta energy: -106.973 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1250.968970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.968970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.845694 (E_RNA) where: Base-Base interactions energy: -886.462 where: short stacking energy: -381.617 Base-Backbone interact. energy: -0.782 local terms energy: -364.601839 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -78.286 flat angles P-C4'-P energy: -55.293 tors. eta vs tors. theta energy: -117.921 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: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1211.128498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.128498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.779785 (E_RNA) where: Base-Base interactions energy: -862.075 where: short stacking energy: -359.752 Base-Backbone interact. energy: -1.054 local terms energy: -350.650658 where: bonds (distance) C4'-P energy: -67.400 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -71.552 flat angles P-C4'-P energy: -44.991 tors. eta vs tors. theta energy: -107.924 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: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1155.719694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.719694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.342041 (E_RNA) where: Base-Base interactions energy: -822.547 where: short stacking energy: -332.240 Base-Backbone interact. energy: -1.023 local terms energy: -332.771917 where: bonds (distance) C4'-P energy: -54.291 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -78.696 flat angles P-C4'-P energy: -49.031 tors. eta vs tors. theta energy: -96.229 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: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1042.636373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.636373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.313111 (E_RNA) where: Base-Base interactions energy: -735.245 where: short stacking energy: -320.172 Base-Backbone interact. energy: 0.060 local terms energy: -308.127706 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -71.861 flat angles P-C4'-P energy: -46.112 tors. eta vs tors. theta energy: -85.771 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1016.821229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.821229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.693184 (E_RNA) where: Base-Base interactions energy: -693.008 where: short stacking energy: -286.104 Base-Backbone interact. energy: 0.168 local terms energy: -324.853358 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -75.965 flat angles P-C4'-P energy: -52.918 tors. eta vs tors. theta energy: -84.416 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: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -993.313057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.313057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.661789 (E_RNA) where: Base-Base interactions energy: -692.917 where: short stacking energy: -300.184 Base-Backbone interact. energy: -0.027 local terms energy: -304.718003 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -65.356 flat angles C4'-P-C4' energy: -71.631 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -91.136 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -955.702610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.702610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.167116 (E_RNA) where: Base-Base interactions energy: -675.193 where: short stacking energy: -273.343 Base-Backbone interact. energy: -0.398 local terms energy: -281.576160 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -72.146 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -85.045 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1352.672476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.672476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.404093 (E_RNA) where: Base-Base interactions energy: -982.601 where: short stacking energy: -384.312 Base-Backbone interact. energy: -2.123 local terms energy: -368.680184 where: bonds (distance) C4'-P energy: -59.104 bonds (distance) P-C4' energy: -63.551 flat angles C4'-P-C4' energy: -80.969 flat angles P-C4'-P energy: -44.998 tors. eta vs tors. theta energy: -120.059 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1288.621501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.621501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.452979 (E_RNA) where: Base-Base interactions energy: -921.224 where: short stacking energy: -381.924 Base-Backbone interact. energy: -0.496 local terms energy: -367.733107 where: bonds (distance) C4'-P energy: -62.507 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -78.301 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -115.686 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: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1236.460220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.460220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.486850 (E_RNA) where: Base-Base interactions energy: -852.924 where: short stacking energy: -364.059 Base-Backbone interact. energy: -0.708 local terms energy: -383.854740 where: bonds (distance) C4'-P energy: -73.880 bonds (distance) P-C4' energy: -78.220 flat angles C4'-P-C4' energy: -71.728 flat angles P-C4'-P energy: -45.825 tors. eta vs tors. theta energy: -114.201 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: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1223.202119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.202119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.331254 (E_RNA) where: Base-Base interactions energy: -852.573 where: short stacking energy: -368.224 Base-Backbone interact. energy: -0.291 local terms energy: -371.467282 where: bonds (distance) C4'-P energy: -54.374 bonds (distance) P-C4' energy: -71.608 flat angles C4'-P-C4' energy: -77.583 flat angles P-C4'-P energy: -58.562 tors. eta vs tors. theta energy: -109.340 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1208.446849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.446849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.336888 (E_RNA) where: Base-Base interactions energy: -843.945 where: short stacking energy: -358.690 Base-Backbone interact. energy: -1.244 local terms energy: -365.147654 where: bonds (distance) C4'-P energy: -67.669 bonds (distance) P-C4' energy: -62.363 flat angles C4'-P-C4' energy: -75.546 flat angles P-C4'-P energy: -50.110 tors. eta vs tors. theta energy: -109.461 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1151.206043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.206043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.324140 (E_RNA) where: Base-Base interactions energy: -818.952 where: short stacking energy: -333.255 Base-Backbone interact. energy: -0.269 local terms energy: -333.103516 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -70.056 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -45.351 tors. eta vs tors. theta energy: -95.042 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: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1056.653074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.653074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.961158 (E_RNA) where: Base-Base interactions energy: -723.478 where: short stacking energy: -323.078 Base-Backbone interact. energy: -1.923 local terms energy: -332.560153 where: bonds (distance) C4'-P energy: -62.597 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -77.203 flat angles P-C4'-P energy: -51.431 tors. eta vs tors. theta energy: -91.963 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: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -997.795182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.795182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.573068 (E_RNA) where: Base-Base interactions energy: -698.701 where: short stacking energy: -289.331 Base-Backbone interact. energy: -1.811 local terms energy: -299.061350 where: bonds (distance) C4'-P energy: -65.554 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -72.784 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -74.355 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: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1008.882107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.882107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.905933 (E_RNA) where: Base-Base interactions energy: -688.224 where: short stacking energy: -296.016 Base-Backbone interact. energy: 0.558 local terms energy: -324.240077 where: bonds (distance) C4'-P energy: -61.527 bonds (distance) P-C4' energy: -60.334 flat angles C4'-P-C4' energy: -62.605 flat angles P-C4'-P energy: -47.146 tors. eta vs tors. theta energy: -92.628 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: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -959.556427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.556427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.002052 (E_RNA) where: Base-Base interactions energy: -662.311 where: short stacking energy: -283.367 Base-Backbone interact. energy: -0.452 local terms energy: -298.238963 where: bonds (distance) C4'-P energy: -58.256 bonds (distance) P-C4' energy: -58.974 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -77.069 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1322.228052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.228052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.941402 (E_RNA) where: Base-Base interactions energy: -936.272 where: short stacking energy: -377.844 Base-Backbone interact. energy: -0.327 local terms energy: -386.342399 where: bonds (distance) C4'-P energy: -72.859 bonds (distance) P-C4' energy: -74.426 flat angles C4'-P-C4' energy: -76.653 flat angles P-C4'-P energy: -49.365 tors. eta vs tors. theta energy: -113.039 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1285.615889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.615889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.325486 (E_RNA) where: Base-Base interactions energy: -904.523 where: short stacking energy: -393.690 Base-Backbone interact. energy: -2.101 local terms energy: -379.701699 where: bonds (distance) C4'-P energy: -72.314 bonds (distance) P-C4' energy: -67.595 flat angles C4'-P-C4' energy: -73.762 flat angles P-C4'-P energy: -52.246 tors. eta vs tors. theta energy: -113.784 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: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1245.916197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.916197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.399067 (E_RNA) where: Base-Base interactions energy: -859.102 where: short stacking energy: -362.876 Base-Backbone interact. energy: -0.847 local terms energy: -386.449638 where: bonds (distance) C4'-P energy: -73.275 bonds (distance) P-C4' energy: -78.422 flat angles C4'-P-C4' energy: -72.516 flat angles P-C4'-P energy: -51.489 tors. eta vs tors. theta energy: -110.747 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1232.133827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.133827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.735080 (E_RNA) where: Base-Base interactions energy: -851.374 where: short stacking energy: -369.638 Base-Backbone interact. energy: -1.317 local terms energy: -381.044050 where: bonds (distance) C4'-P energy: -72.851 bonds (distance) P-C4' energy: -64.373 flat angles C4'-P-C4' energy: -76.843 flat angles P-C4'-P energy: -50.251 tors. eta vs tors. theta energy: -116.726 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: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1210.414084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.414084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.013510 (E_RNA) where: Base-Base interactions energy: -839.096 where: short stacking energy: -347.465 Base-Backbone interact. energy: -1.735 local terms energy: -370.182607 where: bonds (distance) C4'-P energy: -64.074 bonds (distance) P-C4' energy: -64.668 flat angles C4'-P-C4' energy: -77.144 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -116.345 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1150.345274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.345274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.135584 (E_RNA) where: Base-Base interactions energy: -785.394 where: short stacking energy: -331.833 Base-Backbone interact. energy: -2.306 local terms energy: -363.435473 where: bonds (distance) C4'-P energy: -69.390 bonds (distance) P-C4' energy: -67.540 flat angles C4'-P-C4' energy: -75.194 flat angles P-C4'-P energy: -53.644 tors. eta vs tors. theta energy: -97.668 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1051.637855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.637855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.433190 (E_RNA) where: Base-Base interactions energy: -702.724 where: short stacking energy: -300.656 Base-Backbone interact. energy: -2.904 local terms energy: -346.804730 where: bonds (distance) C4'-P energy: -62.498 bonds (distance) P-C4' energy: -68.838 flat angles C4'-P-C4' energy: -74.630 flat angles P-C4'-P energy: -46.021 tors. eta vs tors. theta energy: -94.818 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1046.122850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.122850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.974095 (E_RNA) where: Base-Base interactions energy: -746.824 where: short stacking energy: -297.869 Base-Backbone interact. energy: -0.328 local terms energy: -299.821623 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -66.341 flat angles C4'-P-C4' energy: -73.481 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -74.310 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: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -973.760584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.760584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.673934 (E_RNA) where: Base-Base interactions energy: -650.293 where: short stacking energy: -265.653 Base-Backbone interact. energy: -0.423 local terms energy: -323.958427 where: bonds (distance) C4'-P energy: -54.168 bonds (distance) P-C4' energy: -65.305 flat angles C4'-P-C4' energy: -66.358 flat angles P-C4'-P energy: -53.568 tors. eta vs tors. theta energy: -84.559 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -954.856163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.856163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.626278 (E_RNA) where: Base-Base interactions energy: -662.641 where: short stacking energy: -277.806 Base-Backbone interact. energy: -1.629 local terms energy: -292.355669 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -58.272 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -46.895 tors. eta vs tors. theta energy: -82.832 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: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1354.505817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.505817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.240160 (E_RNA) where: Base-Base interactions energy: -966.561 where: short stacking energy: -380.066 Base-Backbone interact. energy: 1.606 local terms energy: -390.284847 where: bonds (distance) C4'-P energy: -73.971 bonds (distance) P-C4' energy: -70.756 flat angles C4'-P-C4' energy: -80.370 flat angles P-C4'-P energy: -54.417 tors. eta vs tors. theta energy: -110.771 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: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1335.612044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.612044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.177457 (E_RNA) where: Base-Base interactions energy: -947.788 where: short stacking energy: -380.811 Base-Backbone interact. energy: -0.991 local terms energy: -387.398357 where: bonds (distance) C4'-P energy: -70.294 bonds (distance) P-C4' energy: -70.112 flat angles C4'-P-C4' energy: -84.261 flat angles P-C4'-P energy: -48.633 tors. eta vs tors. theta energy: -114.099 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1239.431848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.431848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.807502 (E_RNA) where: Base-Base interactions energy: -863.499 where: short stacking energy: -346.709 Base-Backbone interact. energy: -1.256 local terms energy: -375.051820 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -76.579 flat angles C4'-P-C4' energy: -80.549 flat angles P-C4'-P energy: -55.988 tors. eta vs tors. theta energy: -106.469 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: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1228.357164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.357164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.676089 (E_RNA) where: Base-Base interactions energy: -870.874 where: short stacking energy: -369.363 Base-Backbone interact. energy: -0.852 local terms energy: -357.949999 where: bonds (distance) C4'-P energy: -60.894 bonds (distance) P-C4' energy: -63.843 flat angles C4'-P-C4' energy: -75.185 flat angles P-C4'-P energy: -47.425 tors. eta vs tors. theta energy: -110.603 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1191.827193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.827193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.942306 (E_RNA) where: Base-Base interactions energy: -833.981 where: short stacking energy: -369.272 Base-Backbone interact. energy: -0.720 local terms energy: -358.241283 where: bonds (distance) C4'-P energy: -63.268 bonds (distance) P-C4' energy: -59.931 flat angles C4'-P-C4' energy: -69.252 flat angles P-C4'-P energy: -52.201 tors. eta vs tors. theta energy: -113.589 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: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1151.090050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.090050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.737437 (E_RNA) where: Base-Base interactions energy: -792.916 where: short stacking energy: -351.680 Base-Backbone interact. energy: -0.650 local terms energy: -359.171804 where: bonds (distance) C4'-P energy: -70.412 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -72.406 flat angles P-C4'-P energy: -52.001 tors. eta vs tors. theta energy: -104.258 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: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1094.850761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.850761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.717014 (E_RNA) where: Base-Base interactions energy: -755.328 where: short stacking energy: -329.618 Base-Backbone interact. energy: -1.278 local terms energy: -339.110266 where: bonds (distance) C4'-P energy: -60.617 bonds (distance) P-C4' energy: -70.646 flat angles C4'-P-C4' energy: -62.797 flat angles P-C4'-P energy: -47.989 tors. eta vs tors. theta energy: -97.060 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: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -986.262135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.262135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.696334 (E_RNA) where: Base-Base interactions energy: -694.446 where: short stacking energy: -286.423 Base-Backbone interact. energy: -0.329 local terms energy: -292.921874 where: bonds (distance) C4'-P energy: -61.710 bonds (distance) P-C4' energy: -59.961 flat angles C4'-P-C4' energy: -62.872 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -82.811 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: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -987.666574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.666574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.067836 (E_RNA) where: Base-Base interactions energy: -683.875 where: short stacking energy: -273.861 Base-Backbone interact. energy: -1.259 local terms energy: -303.933697 where: bonds (distance) C4'-P energy: -59.243 bonds (distance) P-C4' energy: -67.834 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -78.064 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: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -963.775933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.775933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.199127 (E_RNA) where: Base-Base interactions energy: -688.321 where: short stacking energy: -279.015 Base-Backbone interact. energy: -0.560 local terms energy: -276.318422 where: bonds (distance) C4'-P energy: -55.660 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -73.778 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1338.145711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.145711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.980492 (E_RNA) where: Base-Base interactions energy: -934.452 where: short stacking energy: -376.697 Base-Backbone interact. energy: -1.995 local terms energy: -402.533567 where: bonds (distance) C4'-P energy: -68.005 bonds (distance) P-C4' energy: -78.436 flat angles C4'-P-C4' energy: -82.173 flat angles P-C4'-P energy: -58.488 tors. eta vs tors. theta energy: -115.431 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1309.066405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.066405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.024347 (E_RNA) where: Base-Base interactions energy: -937.239 where: short stacking energy: -366.328 Base-Backbone interact. energy: -2.557 local terms energy: -370.227857 where: bonds (distance) C4'-P energy: -62.952 bonds (distance) P-C4' energy: -61.283 flat angles C4'-P-C4' energy: -84.260 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -114.329 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1225.755206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.755206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.252232 (E_RNA) where: Base-Base interactions energy: -854.303 where: short stacking energy: -346.582 Base-Backbone interact. energy: -0.781 local terms energy: -371.168256 where: bonds (distance) C4'-P energy: -61.374 bonds (distance) P-C4' energy: -69.349 flat angles C4'-P-C4' energy: -82.250 flat angles P-C4'-P energy: -53.052 tors. eta vs tors. theta energy: -105.143 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: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1226.516090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.516090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.406358 (E_RNA) where: Base-Base interactions energy: -842.791 where: short stacking energy: -376.230 Base-Backbone interact. energy: -0.869 local terms energy: -383.746150 where: bonds (distance) C4'-P energy: -72.307 bonds (distance) P-C4' energy: -67.293 flat angles C4'-P-C4' energy: -74.074 flat angles P-C4'-P energy: -57.707 tors. eta vs tors. theta energy: -112.365 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1197.291194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.291194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.864418 (E_RNA) where: Base-Base interactions energy: -821.097 where: short stacking energy: -343.627 Base-Backbone interact. energy: -1.503 local terms energy: -375.264802 where: bonds (distance) C4'-P energy: -65.900 bonds (distance) P-C4' energy: -66.492 flat angles C4'-P-C4' energy: -80.083 flat angles P-C4'-P energy: -50.569 tors. eta vs tors. theta energy: -112.221 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: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1180.202396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.202396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.835749 (E_RNA) where: Base-Base interactions energy: -824.337 where: short stacking energy: -352.564 Base-Backbone interact. energy: -1.038 local terms energy: -355.460004 where: bonds (distance) C4'-P energy: -66.281 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -85.879 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -104.325 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1092.065562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.065562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.877314 (E_RNA) where: Base-Base interactions energy: -741.891 where: short stacking energy: -333.031 Base-Backbone interact. energy: -0.806 local terms energy: -351.180815 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -72.956 flat angles C4'-P-C4' energy: -81.388 flat angles P-C4'-P energy: -49.533 tors. eta vs tors. theta energy: -94.081 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: 377 Temperature: 1.250000 Total energy: -1008.121036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.121036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.476982 (E_RNA) where: Base-Base interactions energy: -694.718 where: short stacking energy: -300.650 Base-Backbone interact. energy: 0.924 local terms energy: -315.683392 where: bonds (distance) C4'-P energy: -60.789 bonds (distance) P-C4' energy: -66.983 flat angles C4'-P-C4' energy: -70.273 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -78.958 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: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -995.115006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.115006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.573804 (E_RNA) where: Base-Base interactions energy: -700.791 where: short stacking energy: -287.786 Base-Backbone interact. energy: 1.720 local terms energy: -296.502888 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -67.814 flat angles P-C4'-P energy: -43.504 tors. eta vs tors. theta energy: -80.770 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -985.563165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.563165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.284344 (E_RNA) where: Base-Base interactions energy: -684.516 where: short stacking energy: -292.290 Base-Backbone interact. energy: 2.301 local terms energy: -304.069437 where: bonds (distance) C4'-P energy: -63.098 bonds (distance) P-C4' energy: -58.702 flat angles C4'-P-C4' energy: -60.788 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -83.247 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: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1342.857821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.857821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.426800 (E_RNA) where: Base-Base interactions energy: -950.395 where: short stacking energy: -377.745 Base-Backbone interact. energy: -2.261 local terms energy: -390.770961 where: bonds (distance) C4'-P energy: -71.554 bonds (distance) P-C4' energy: -72.424 flat angles C4'-P-C4' energy: -75.850 flat angles P-C4'-P energy: -51.998 tors. eta vs tors. theta energy: -118.945 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1329.239344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.239344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.034138 (E_RNA) where: Base-Base interactions energy: -945.669 where: short stacking energy: -383.830 Base-Backbone interact. energy: -2.576 local terms energy: -381.788859 where: bonds (distance) C4'-P energy: -63.996 bonds (distance) P-C4' energy: -80.717 flat angles C4'-P-C4' energy: -72.242 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -118.513 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1256.501762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.501762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.772222 (E_RNA) where: Base-Base interactions energy: -873.854 where: short stacking energy: -366.530 Base-Backbone interact. energy: -0.663 local terms energy: -382.255081 where: bonds (distance) C4'-P energy: -62.643 bonds (distance) P-C4' energy: -73.502 flat angles C4'-P-C4' energy: -80.828 flat angles P-C4'-P energy: -53.737 tors. eta vs tors. theta energy: -111.546 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1209.519669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.519669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.031180 (E_RNA) where: Base-Base interactions energy: -848.826 where: short stacking energy: -363.977 Base-Backbone interact. energy: -1.148 local terms energy: -360.057266 where: bonds (distance) C4'-P energy: -65.573 bonds (distance) P-C4' energy: -67.707 flat angles C4'-P-C4' energy: -70.004 flat angles P-C4'-P energy: -48.860 tors. eta vs tors. theta energy: -107.913 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1205.594230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.594230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.949537 (E_RNA) where: Base-Base interactions energy: -846.694 where: short stacking energy: -367.188 Base-Backbone interact. energy: -0.603 local terms energy: -359.652439 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -71.407 flat angles C4'-P-C4' energy: -74.739 flat angles P-C4'-P energy: -50.990 tors. eta vs tors. theta energy: -105.950 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: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1160.098732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.098732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.735936 (E_RNA) where: Base-Base interactions energy: -794.735 where: short stacking energy: -324.335 Base-Backbone interact. energy: -1.362 local terms energy: -365.638162 where: bonds (distance) C4'-P energy: -67.650 bonds (distance) P-C4' energy: -66.308 flat angles C4'-P-C4' energy: -80.239 flat angles P-C4'-P energy: -48.495 tors. eta vs tors. theta energy: -102.946 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: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1053.139655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.139655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.184145 (E_RNA) where: Base-Base interactions energy: -722.375 where: short stacking energy: -298.214 Base-Backbone interact. energy: -2.345 local terms energy: -330.463597 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -71.408 flat angles C4'-P-C4' energy: -65.133 flat angles P-C4'-P energy: -47.043 tors. eta vs tors. theta energy: -92.052 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1011.093682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.093682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.681933 (E_RNA) where: Base-Base interactions energy: -701.735 where: short stacking energy: -302.145 Base-Backbone interact. energy: 1.027 local terms energy: -311.973999 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -65.218 flat angles C4'-P-C4' energy: -69.404 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -84.199 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: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1027.102517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.102517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.088701 (E_RNA) where: Base-Base interactions energy: -734.660 where: short stacking energy: -295.886 Base-Backbone interact. energy: 2.063 local terms energy: -296.491778 where: bonds (distance) C4'-P energy: -59.377 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -65.194 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -76.939 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -936.302568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.302568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.116841 (E_RNA) where: Base-Base interactions energy: -653.490 where: short stacking energy: -270.275 Base-Backbone interact. energy: -0.825 local terms energy: -283.802229 where: bonds (distance) C4'-P energy: -59.390 bonds (distance) P-C4' energy: -59.428 flat angles C4'-P-C4' energy: -65.709 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -65.603 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1335.342698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.342698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.795168 (E_RNA) where: Base-Base interactions energy: -958.984 where: short stacking energy: -386.677 Base-Backbone interact. energy: 0.430 local terms energy: -377.241273 where: bonds (distance) C4'-P energy: -69.444 bonds (distance) P-C4' energy: -63.145 flat angles C4'-P-C4' energy: -81.370 flat angles P-C4'-P energy: -51.474 tors. eta vs tors. theta energy: -111.809 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1320.013296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.013296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.743685 (E_RNA) where: Base-Base interactions energy: -944.087 where: short stacking energy: -371.609 Base-Backbone interact. energy: -1.313 local terms energy: -375.343159 where: bonds (distance) C4'-P energy: -62.753 bonds (distance) P-C4' energy: -69.688 flat angles C4'-P-C4' energy: -79.380 flat angles P-C4'-P energy: -48.802 tors. eta vs tors. theta energy: -114.720 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1258.547250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.547250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.067257 (E_RNA) where: Base-Base interactions energy: -888.288 where: short stacking energy: -366.513 Base-Backbone interact. energy: -2.898 local terms energy: -367.881317 where: bonds (distance) C4'-P energy: -59.588 bonds (distance) P-C4' energy: -70.387 flat angles C4'-P-C4' energy: -79.597 flat angles P-C4'-P energy: -46.594 tors. eta vs tors. theta energy: -111.715 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1232.898131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.898131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.910125 (E_RNA) where: Base-Base interactions energy: -869.319 where: short stacking energy: -344.513 Base-Backbone interact. energy: -0.978 local terms energy: -364.612895 where: bonds (distance) C4'-P energy: -66.682 bonds (distance) P-C4' energy: -70.235 flat angles C4'-P-C4' energy: -74.159 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -112.093 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: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1186.985494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.985494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.652533 (E_RNA) where: Base-Base interactions energy: -825.648 where: short stacking energy: -338.907 Base-Backbone interact. energy: 1.385 local terms energy: -363.389220 where: bonds (distance) C4'-P energy: -68.960 bonds (distance) P-C4' energy: -72.174 flat angles C4'-P-C4' energy: -77.600 flat angles P-C4'-P energy: -43.859 tors. eta vs tors. theta energy: -100.796 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: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1145.215161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.215161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.865757 (E_RNA) where: Base-Base interactions energy: -799.618 where: short stacking energy: -339.633 Base-Backbone interact. energy: 3.550 local terms energy: -349.798386 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -73.820 flat angles C4'-P-C4' energy: -69.188 flat angles P-C4'-P energy: -48.651 tors. eta vs tors. theta energy: -104.029 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1038.044538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.044538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.729636 (E_RNA) where: Base-Base interactions energy: -718.498 where: short stacking energy: -292.761 Base-Backbone interact. energy: 0.904 local terms energy: -323.134801 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -60.019 flat angles C4'-P-C4' energy: -70.837 flat angles P-C4'-P energy: -56.927 tors. eta vs tors. theta energy: -86.260 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: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1004.326557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.326557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.137905 (E_RNA) where: Base-Base interactions energy: -679.996 where: short stacking energy: -271.404 Base-Backbone interact. energy: 0.677 local terms energy: -326.818962 where: bonds (distance) C4'-P energy: -66.049 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -73.106 flat angles P-C4'-P energy: -48.842 tors. eta vs tors. theta energy: -80.617 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -989.154050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.154050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.824138 (E_RNA) where: Base-Base interactions energy: -691.761 where: short stacking energy: -285.755 Base-Backbone interact. energy: -1.516 local terms energy: -297.547242 where: bonds (distance) C4'-P energy: -55.181 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -70.624 flat angles P-C4'-P energy: -41.469 tors. eta vs tors. theta energy: -77.656 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: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -921.336266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.336266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.083078 (E_RNA) where: Base-Base interactions energy: -630.084 where: short stacking energy: -233.583 Base-Backbone interact. energy: -1.805 local terms energy: -291.194200 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -67.734 flat angles C4'-P-C4' energy: -69.869 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -56.933 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1332.296031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.296031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.771440 (E_RNA) where: Base-Base interactions energy: -952.531 where: short stacking energy: -373.733 Base-Backbone interact. energy: -1.741 local terms energy: -378.498957 where: bonds (distance) C4'-P energy: -60.354 bonds (distance) P-C4' energy: -71.419 flat angles C4'-P-C4' energy: -78.904 flat angles P-C4'-P energy: -49.548 tors. eta vs tors. theta energy: -118.274 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1330.136100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.136100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.443007 (E_RNA) where: Base-Base interactions energy: -943.509 where: short stacking energy: -374.945 Base-Backbone interact. energy: -2.848 local terms energy: -385.085290 where: bonds (distance) C4'-P energy: -70.119 bonds (distance) P-C4' energy: -78.775 flat angles C4'-P-C4' energy: -75.430 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -114.763 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1258.272850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.272850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.709243 (E_RNA) where: Base-Base interactions energy: -869.108 where: short stacking energy: -370.994 Base-Backbone interact. energy: -0.769 local terms energy: -388.832037 where: bonds (distance) C4'-P energy: -69.829 bonds (distance) P-C4' energy: -78.134 flat angles C4'-P-C4' energy: -81.544 flat angles P-C4'-P energy: -55.884 tors. eta vs tors. theta energy: -103.441 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1242.443207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.443207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.474862 (E_RNA) where: Base-Base interactions energy: -893.549 where: short stacking energy: -354.516 Base-Backbone interact. energy: -1.704 local terms energy: -348.222188 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -65.066 flat angles C4'-P-C4' energy: -68.822 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -110.246 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: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1181.587421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.587421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.168436 (E_RNA) where: Base-Base interactions energy: -811.479 where: short stacking energy: -351.711 Base-Backbone interact. energy: -2.138 local terms energy: -368.551239 where: bonds (distance) C4'-P energy: -77.122 bonds (distance) P-C4' energy: -61.621 flat angles C4'-P-C4' energy: -66.666 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -116.883 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1145.517602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.517602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.705011 (E_RNA) where: Base-Base interactions energy: -801.903 where: short stacking energy: -333.925 Base-Backbone interact. energy: -0.631 local terms energy: -344.171263 where: bonds (distance) C4'-P energy: -62.255 bonds (distance) P-C4' energy: -63.657 flat angles C4'-P-C4' energy: -69.775 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -99.919 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: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1030.862907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.862907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.517086 (E_RNA) where: Base-Base interactions energy: -714.054 where: short stacking energy: -298.885 Base-Backbone interact. energy: -0.894 local terms energy: -316.569228 where: bonds (distance) C4'-P energy: -54.999 bonds (distance) P-C4' energy: -59.814 flat angles C4'-P-C4' energy: -69.685 flat angles P-C4'-P energy: -43.631 tors. eta vs tors. theta energy: -88.440 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: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1012.223036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.223036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.414073 (E_RNA) where: Base-Base interactions energy: -708.104 where: short stacking energy: -309.296 Base-Backbone interact. energy: -0.350 local terms energy: -304.960051 where: bonds (distance) C4'-P energy: -57.045 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -71.932 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -88.260 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: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1009.051613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.051613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.080414 (E_RNA) where: Base-Base interactions energy: -691.421 where: short stacking energy: -273.575 Base-Backbone interact. energy: -0.990 local terms energy: -317.669730 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -71.835 flat angles C4'-P-C4' energy: -70.740 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -80.879 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -960.597655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.597655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.167909 (E_RNA) where: Base-Base interactions energy: -685.347 where: short stacking energy: -279.084 Base-Backbone interact. energy: -2.093 local terms energy: -273.727848 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -67.552 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -72.846 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: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1348.636131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.636131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.510812 (E_RNA) where: Base-Base interactions energy: -946.277 where: short stacking energy: -376.510 Base-Backbone interact. energy: -1.276 local terms energy: -401.957951 where: bonds (distance) C4'-P energy: -71.379 bonds (distance) P-C4' energy: -70.095 flat angles C4'-P-C4' energy: -82.798 flat angles P-C4'-P energy: -63.240 tors. eta vs tors. theta energy: -114.446 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: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1320.107303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.107303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.133845 (E_RNA) where: Base-Base interactions energy: -939.749 where: short stacking energy: -383.818 Base-Backbone interact. energy: 0.394 local terms energy: -381.779388 where: bonds (distance) C4'-P energy: -68.018 bonds (distance) P-C4' energy: -69.894 flat angles C4'-P-C4' energy: -77.052 flat angles P-C4'-P energy: -53.463 tors. eta vs tors. theta energy: -113.352 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1250.645078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.645078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.709393 (E_RNA) where: Base-Base interactions energy: -880.429 where: short stacking energy: -383.056 Base-Backbone interact. energy: -0.444 local terms energy: -370.835920 where: bonds (distance) C4'-P energy: -62.557 bonds (distance) P-C4' energy: -68.276 flat angles C4'-P-C4' energy: -77.348 flat angles P-C4'-P energy: -48.682 tors. eta vs tors. theta energy: -113.974 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: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1249.715703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.715703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.114221 (E_RNA) where: Base-Base interactions energy: -865.444 where: short stacking energy: -357.605 Base-Backbone interact. energy: -1.465 local terms energy: -383.204967 where: bonds (distance) C4'-P energy: -73.171 bonds (distance) P-C4' energy: -71.426 flat angles C4'-P-C4' energy: -76.179 flat angles P-C4'-P energy: -51.418 tors. eta vs tors. theta energy: -111.011 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: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1153.841906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.841906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.501556 (E_RNA) where: Base-Base interactions energy: -812.329 where: short stacking energy: -342.972 Base-Backbone interact. energy: -0.633 local terms energy: -341.539553 where: bonds (distance) C4'-P energy: -60.405 bonds (distance) P-C4' energy: -61.188 flat angles C4'-P-C4' energy: -64.926 flat angles P-C4'-P energy: -53.079 tors. eta vs tors. theta energy: -101.943 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1133.535516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.535516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.840332 (E_RNA) where: Base-Base interactions energy: -809.301 where: short stacking energy: -333.876 Base-Backbone interact. energy: -2.257 local terms energy: -323.281773 where: bonds (distance) C4'-P energy: -57.413 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -99.592 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1007.869130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.869130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.524093 (E_RNA) where: Base-Base interactions energy: -688.431 where: short stacking energy: -287.814 Base-Backbone interact. energy: 0.983 local terms energy: -321.077029 where: bonds (distance) C4'-P energy: -60.341 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -76.683 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -78.498 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: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1005.771958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.771958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.591102 (E_RNA) where: Base-Base interactions energy: -706.856 where: short stacking energy: -292.734 Base-Backbone interact. energy: -0.585 local terms energy: -299.150379 where: bonds (distance) C4'-P energy: -65.667 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -76.162 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: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -998.414651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.414651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.122775 (E_RNA) where: Base-Base interactions energy: -699.011 where: short stacking energy: -302.066 Base-Backbone interact. energy: -0.406 local terms energy: -299.705220 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -65.058 flat angles C4'-P-C4' energy: -67.825 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -80.668 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: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -986.739546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.739546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.188937 (E_RNA) where: Base-Base interactions energy: -701.768 where: short stacking energy: -292.597 Base-Backbone interact. energy: -2.896 local terms energy: -283.524834 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -83.043 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: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1346.944675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.944675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.390530 (E_RNA) where: Base-Base interactions energy: -958.052 where: short stacking energy: -390.471 Base-Backbone interact. energy: -1.202 local terms energy: -388.135923 where: bonds (distance) C4'-P energy: -62.866 bonds (distance) P-C4' energy: -67.223 flat angles C4'-P-C4' energy: -82.452 flat angles P-C4'-P energy: -54.946 tors. eta vs tors. theta energy: -120.649 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1327.117729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.117729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.027691 (E_RNA) where: Base-Base interactions energy: -942.891 where: short stacking energy: -373.639 Base-Backbone interact. energy: -2.105 local terms energy: -383.032131 where: bonds (distance) C4'-P energy: -68.242 bonds (distance) P-C4' energy: -65.596 flat angles C4'-P-C4' energy: -78.025 flat angles P-C4'-P energy: -61.214 tors. eta vs tors. theta energy: -109.955 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1247.657917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.657917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.179479 (E_RNA) where: Base-Base interactions energy: -859.270 where: short stacking energy: -371.800 Base-Backbone interact. energy: -0.811 local terms energy: -389.097562 where: bonds (distance) C4'-P energy: -75.219 bonds (distance) P-C4' energy: -68.354 flat angles C4'-P-C4' energy: -81.163 flat angles P-C4'-P energy: -53.429 tors. eta vs tors. theta energy: -110.934 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: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1245.458971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.458971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.955496 (E_RNA) where: Base-Base interactions energy: -880.097 where: short stacking energy: -348.941 Base-Backbone interact. energy: -1.639 local terms energy: -365.218789 where: bonds (distance) C4'-P energy: -72.290 bonds (distance) P-C4' energy: -64.409 flat angles C4'-P-C4' energy: -75.560 flat angles P-C4'-P energy: -50.040 tors. eta vs tors. theta energy: -102.920 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: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1156.926489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.926489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.907425 (E_RNA) where: Base-Base interactions energy: -821.149 where: short stacking energy: -346.392 Base-Backbone interact. energy: 0.555 local terms energy: -337.313794 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -62.708 flat angles C4'-P-C4' energy: -72.677 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -107.151 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1157.956024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.956024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.793882 (E_RNA) where: Base-Base interactions energy: -821.448 where: short stacking energy: -331.964 Base-Backbone interact. energy: 0.224 local terms energy: -338.570187 where: bonds (distance) C4'-P energy: -69.840 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -58.987 flat angles P-C4'-P energy: -52.204 tors. eta vs tors. theta energy: -100.712 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: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1090.007749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.007749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.528564 (E_RNA) where: Base-Base interactions energy: -770.715 where: short stacking energy: -324.579 Base-Backbone interact. energy: -0.496 local terms energy: -319.317282 where: bonds (distance) C4'-P energy: -56.821 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -63.837 flat angles P-C4'-P energy: -46.394 tors. eta vs tors. theta energy: -92.653 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1025.359177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.359177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.053628 (E_RNA) where: Base-Base interactions energy: -721.444 where: short stacking energy: -313.801 Base-Backbone interact. energy: -0.191 local terms energy: -304.418008 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -60.145 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -93.630 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: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1031.319240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.319240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.252548 (E_RNA) where: Base-Base interactions energy: -700.116 where: short stacking energy: -290.496 Base-Backbone interact. energy: -2.324 local terms energy: -329.812280 where: bonds (distance) C4'-P energy: -57.188 bonds (distance) P-C4' energy: -63.375 flat angles C4'-P-C4' energy: -73.492 flat angles P-C4'-P energy: -46.210 tors. eta vs tors. theta energy: -89.547 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: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -955.962518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.962518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.048461 (E_RNA) where: Base-Base interactions energy: -678.510 where: short stacking energy: -285.528 Base-Backbone interact. energy: -0.906 local terms energy: -277.632662 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -64.413 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -77.023 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: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1325.712301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.712301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.163204 (E_RNA) where: Base-Base interactions energy: -934.113 where: short stacking energy: -380.776 Base-Backbone interact. energy: -0.620 local terms energy: -391.429662 where: bonds (distance) C4'-P energy: -64.074 bonds (distance) P-C4' energy: -75.783 flat angles C4'-P-C4' energy: -82.241 flat angles P-C4'-P energy: -60.475 tors. eta vs tors. theta energy: -108.856 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: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1269.064043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.064043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.293985 (E_RNA) where: Base-Base interactions energy: -882.360 where: short stacking energy: -379.910 Base-Backbone interact. energy: -0.877 local terms energy: -386.056747 where: bonds (distance) C4'-P energy: -66.634 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -86.075 flat angles P-C4'-P energy: -53.530 tors. eta vs tors. theta energy: -117.518 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1295.173050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.173050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.982857 (E_RNA) where: Base-Base interactions energy: -914.536 where: short stacking energy: -349.579 Base-Backbone interact. energy: -1.749 local terms energy: -379.697900 where: bonds (distance) C4'-P energy: -75.237 bonds (distance) P-C4' energy: -68.365 flat angles C4'-P-C4' energy: -79.763 flat angles P-C4'-P energy: -46.924 tors. eta vs tors. theta energy: -109.410 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: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1245.689109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.689109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.783262 (E_RNA) where: Base-Base interactions energy: -870.441 where: short stacking energy: -346.464 Base-Backbone interact. energy: -0.652 local terms energy: -376.689813 where: bonds (distance) C4'-P energy: -67.014 bonds (distance) P-C4' energy: -79.699 flat angles C4'-P-C4' energy: -74.781 flat angles P-C4'-P energy: -43.805 tors. eta vs tors. theta energy: -111.389 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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1156.454302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.454302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.468839 (E_RNA) where: Base-Base interactions energy: -811.194 where: short stacking energy: -330.199 Base-Backbone interact. energy: -0.744 local terms energy: -345.530758 where: bonds (distance) C4'-P energy: -67.157 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -70.970 flat angles P-C4'-P energy: -57.657 tors. eta vs tors. theta energy: -94.263 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1105.958378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.958378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.657274 (E_RNA) where: Base-Base interactions energy: -762.492 where: short stacking energy: -322.093 Base-Backbone interact. energy: 4.489 local terms energy: -350.653969 where: bonds (distance) C4'-P energy: -69.746 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -77.595 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -100.800 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1077.338370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.338370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.865148 (E_RNA) where: Base-Base interactions energy: -739.137 where: short stacking energy: -311.918 Base-Backbone interact. energy: 0.866 local terms energy: -341.594156 where: bonds (distance) C4'-P energy: -61.870 bonds (distance) P-C4' energy: -68.768 flat angles C4'-P-C4' energy: -65.313 flat angles P-C4'-P energy: -53.379 tors. eta vs tors. theta energy: -92.265 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: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1023.434369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.434369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.743307 (E_RNA) where: Base-Base interactions energy: -702.369 where: short stacking energy: -299.899 Base-Backbone interact. energy: 1.534 local terms energy: -324.907565 where: bonds (distance) C4'-P energy: -69.028 bonds (distance) P-C4' energy: -64.627 flat angles C4'-P-C4' energy: -59.665 flat angles P-C4'-P energy: -47.613 tors. eta vs tors. theta energy: -83.975 Dist. restrs. and SS energy: 2.309 (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: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -947.712428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.712428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.851620 (E_RNA) where: Base-Base interactions energy: -666.378 where: short stacking energy: -279.169 Base-Backbone interact. energy: -1.039 local terms energy: -281.434172 where: bonds (distance) C4'-P energy: -57.246 bonds (distance) P-C4' energy: -59.345 flat angles C4'-P-C4' energy: -53.986 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -73.962 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -983.561362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.561362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.238597 (E_RNA) where: Base-Base interactions energy: -697.508 where: short stacking energy: -283.331 Base-Backbone interact. energy: -0.744 local terms energy: -285.986450 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -59.098 flat angles C4'-P-C4' energy: -72.241 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -79.878 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1300.167173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.167173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.602102 (E_RNA) where: Base-Base interactions energy: -901.725 where: short stacking energy: -361.564 Base-Backbone interact. energy: -1.099 local terms energy: -397.778835 where: bonds (distance) C4'-P energy: -67.039 bonds (distance) P-C4' energy: -76.786 flat angles C4'-P-C4' energy: -83.381 flat angles P-C4'-P energy: -63.464 tors. eta vs tors. theta energy: -107.108 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1282.278024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.278024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.040221 (E_RNA) where: Base-Base interactions energy: -881.293 where: short stacking energy: -390.397 Base-Backbone interact. energy: -0.560 local terms energy: -401.187032 where: bonds (distance) C4'-P energy: -70.383 bonds (distance) P-C4' energy: -66.788 flat angles C4'-P-C4' energy: -83.650 flat angles P-C4'-P energy: -60.264 tors. eta vs tors. theta energy: -120.103 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: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1284.318055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.318055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.946483 (E_RNA) where: Base-Base interactions energy: -902.070 where: short stacking energy: -382.328 Base-Backbone interact. energy: 1.819 local terms energy: -384.695669 where: bonds (distance) C4'-P energy: -68.636 bonds (distance) P-C4' energy: -63.155 flat angles C4'-P-C4' energy: -83.222 flat angles P-C4'-P energy: -56.726 tors. eta vs tors. theta energy: -112.958 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: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1239.008280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.008280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.944893 (E_RNA) where: Base-Base interactions energy: -888.389 where: short stacking energy: -363.616 Base-Backbone interact. energy: -2.260 local terms energy: -349.295105 where: bonds (distance) C4'-P energy: -64.724 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -80.329 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -111.199 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: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1150.132926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.132926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.405128 (E_RNA) where: Base-Base interactions energy: -805.896 where: short stacking energy: -350.579 Base-Backbone interact. energy: -1.014 local terms energy: -346.495138 where: bonds (distance) C4'-P energy: -60.397 bonds (distance) P-C4' energy: -71.259 flat angles C4'-P-C4' energy: -70.906 flat angles P-C4'-P energy: -48.958 tors. eta vs tors. theta energy: -94.974 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: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1121.245697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.245697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.061097 (E_RNA) where: Base-Base interactions energy: -788.619 where: short stacking energy: -324.217 Base-Backbone interact. energy: 1.257 local terms energy: -334.698856 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -72.589 flat angles C4'-P-C4' energy: -63.621 flat angles P-C4'-P energy: -50.048 tors. eta vs tors. theta energy: -101.886 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1067.996630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.996630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.938667 (E_RNA) where: Base-Base interactions energy: -750.077 where: short stacking energy: -322.774 Base-Backbone interact. energy: 0.089 local terms energy: -319.950801 where: bonds (distance) C4'-P energy: -65.922 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -65.750 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -93.492 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: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1054.022241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.022241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.603090 (E_RNA) where: Base-Base interactions energy: -721.714 where: short stacking energy: -298.604 Base-Backbone interact. energy: -1.373 local terms energy: -331.516306 where: bonds (distance) C4'-P energy: -62.666 bonds (distance) P-C4' energy: -60.323 flat angles C4'-P-C4' energy: -74.147 flat angles P-C4'-P energy: -48.170 tors. eta vs tors. theta energy: -86.210 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -995.644805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.644805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.014928 (E_RNA) where: Base-Base interactions energy: -700.212 where: short stacking energy: -286.008 Base-Backbone interact. energy: -0.790 local terms energy: -297.013185 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -67.828 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -87.807 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -931.213335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.213335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.222253 (E_RNA) where: Base-Base interactions energy: -652.835 where: short stacking energy: -257.815 Base-Backbone interact. energy: -0.147 local terms energy: -281.240108 where: bonds (distance) C4'-P energy: -54.297 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -64.508 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -71.812 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: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1323.439017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.439017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.647906 (E_RNA) where: Base-Base interactions energy: -948.852 where: short stacking energy: -383.586 Base-Backbone interact. energy: 0.630 local terms energy: -375.425168 where: bonds (distance) C4'-P energy: -64.507 bonds (distance) P-C4' energy: -63.702 flat angles C4'-P-C4' energy: -78.631 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -116.892 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1307.817851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.817851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.025464 (E_RNA) where: Base-Base interactions energy: -926.623 where: short stacking energy: -358.305 Base-Backbone interact. energy: -2.977 local terms energy: -379.425715 where: bonds (distance) C4'-P energy: -68.678 bonds (distance) P-C4' energy: -73.029 flat angles C4'-P-C4' energy: -84.139 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -113.367 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1263.936371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.936371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.442404 (E_RNA) where: Base-Base interactions energy: -867.696 where: short stacking energy: -383.795 Base-Backbone interact. energy: -0.427 local terms energy: -396.318957 where: bonds (distance) C4'-P energy: -65.777 bonds (distance) P-C4' energy: -79.908 flat angles C4'-P-C4' energy: -76.131 flat angles P-C4'-P energy: -57.931 tors. eta vs tors. theta energy: -116.572 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1248.293536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.293536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.291348 (E_RNA) where: Base-Base interactions energy: -876.683 where: short stacking energy: -364.538 Base-Backbone interact. energy: -1.389 local terms energy: -371.220202 where: bonds (distance) C4'-P energy: -64.980 bonds (distance) P-C4' energy: -66.509 flat angles C4'-P-C4' energy: -72.740 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -119.492 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1145.545633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.545633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.418511 (E_RNA) where: Base-Base interactions energy: -778.291 where: short stacking energy: -337.007 Base-Backbone interact. energy: -1.921 local terms energy: -369.206516 where: bonds (distance) C4'-P energy: -61.934 bonds (distance) P-C4' energy: -72.984 flat angles C4'-P-C4' energy: -81.708 flat angles P-C4'-P energy: -45.842 tors. eta vs tors. theta energy: -106.739 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1072.336248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.336248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.338328 (E_RNA) where: Base-Base interactions energy: -722.402 where: short stacking energy: -302.758 Base-Backbone interact. energy: 1.868 local terms energy: -352.804829 where: bonds (distance) C4'-P energy: -63.238 bonds (distance) P-C4' energy: -76.064 flat angles C4'-P-C4' energy: -85.868 flat angles P-C4'-P energy: -46.228 tors. eta vs tors. theta energy: -81.406 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1088.689304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.689304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.215991 (E_RNA) where: Base-Base interactions energy: -753.316 where: short stacking energy: -302.425 Base-Backbone interact. energy: -0.969 local terms energy: -334.931670 where: bonds (distance) C4'-P energy: -67.151 bonds (distance) P-C4' energy: -65.173 flat angles C4'-P-C4' energy: -67.973 flat angles P-C4'-P energy: -52.121 tors. eta vs tors. theta energy: -82.514 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1034.760580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.760580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.603743 (E_RNA) where: Base-Base interactions energy: -731.319 where: short stacking energy: -288.482 Base-Backbone interact. energy: 0.030 local terms energy: -305.315329 where: bonds (distance) C4'-P energy: -62.042 bonds (distance) P-C4' energy: -61.853 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -82.382 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: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1021.864428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.864428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.746025 (E_RNA) where: Base-Base interactions energy: -707.175 where: short stacking energy: -295.707 Base-Backbone interact. energy: 0.655 local terms energy: -316.226431 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -63.865 flat angles C4'-P-C4' energy: -73.034 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -83.133 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: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -937.848055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.848055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.550396 (E_RNA) where: Base-Base interactions energy: -643.940 where: short stacking energy: -276.978 Base-Backbone interact. energy: -0.420 local terms energy: -295.190751 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -70.505 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -76.380 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: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1343.511692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.511692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.987931 (E_RNA) where: Base-Base interactions energy: -947.303 where: short stacking energy: -382.935 Base-Backbone interact. energy: -2.154 local terms energy: -394.531259 where: bonds (distance) C4'-P energy: -59.515 bonds (distance) P-C4' energy: -75.961 flat angles C4'-P-C4' energy: -80.191 flat angles P-C4'-P energy: -62.189 tors. eta vs tors. theta energy: -116.676 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1314.135564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.135564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.171122 (E_RNA) where: Base-Base interactions energy: -921.820 where: short stacking energy: -372.144 Base-Backbone interact. energy: -0.689 local terms energy: -392.662326 where: bonds (distance) C4'-P energy: -64.984 bonds (distance) P-C4' energy: -73.337 flat angles C4'-P-C4' energy: -79.481 flat angles P-C4'-P energy: -59.451 tors. eta vs tors. theta energy: -115.410 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1287.836486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.836486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.246799 (E_RNA) where: Base-Base interactions energy: -898.320 where: short stacking energy: -377.612 Base-Backbone interact. energy: -3.438 local terms energy: -387.488132 where: bonds (distance) C4'-P energy: -75.822 bonds (distance) P-C4' energy: -73.324 flat angles C4'-P-C4' energy: -75.906 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -117.769 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: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1235.343991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.343991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.835775 (E_RNA) where: Base-Base interactions energy: -870.380 where: short stacking energy: -364.977 Base-Backbone interact. energy: -2.202 local terms energy: -363.253624 where: bonds (distance) C4'-P energy: -58.041 bonds (distance) P-C4' energy: -62.649 flat angles C4'-P-C4' energy: -76.130 flat angles P-C4'-P energy: -48.497 tors. eta vs tors. theta energy: -117.936 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: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1128.555268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.555268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.249199 (E_RNA) where: Base-Base interactions energy: -782.723 where: short stacking energy: -358.068 Base-Backbone interact. energy: -0.981 local terms energy: -347.544901 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -73.297 flat angles P-C4'-P energy: -59.886 tors. eta vs tors. theta energy: -107.014 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1111.774660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.774660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.220371 (E_RNA) where: Base-Base interactions energy: -777.999 where: short stacking energy: -329.974 Base-Backbone interact. energy: -0.647 local terms energy: -334.573554 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -78.046 flat angles P-C4'-P energy: -50.080 tors. eta vs tors. theta energy: -103.768 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: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1050.057689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.057689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.065062 (E_RNA) where: Base-Base interactions energy: -724.289 where: short stacking energy: -284.208 Base-Backbone interact. energy: 0.338 local terms energy: -328.114585 where: bonds (distance) C4'-P energy: -64.824 bonds (distance) P-C4' energy: -64.855 flat angles C4'-P-C4' energy: -70.741 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -91.406 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: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1015.208682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.208682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.885799 (E_RNA) where: Base-Base interactions energy: -735.303 where: short stacking energy: -303.336 Base-Backbone interact. energy: -0.709 local terms energy: -281.874130 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -67.944 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -82.932 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -938.871174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.871174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.852869 (E_RNA) where: Base-Base interactions energy: -647.677 where: short stacking energy: -267.972 Base-Backbone interact. energy: -0.361 local terms energy: -291.814682 where: bonds (distance) C4'-P energy: -58.738 bonds (distance) P-C4' energy: -61.005 flat angles C4'-P-C4' energy: -66.105 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -68.618 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: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -979.053947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.053947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.576763 (E_RNA) where: Base-Base interactions energy: -678.764 where: short stacking energy: -288.113 Base-Backbone interact. energy: 7.263 local terms energy: -309.075297 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -75.428 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -87.415 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: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1347.946669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.946669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.415175 (E_RNA) where: Base-Base interactions energy: -938.489 where: short stacking energy: -383.871 Base-Backbone interact. energy: -2.889 local terms energy: -407.036820 where: bonds (distance) C4'-P energy: -74.626 bonds (distance) P-C4' energy: -78.293 flat angles C4'-P-C4' energy: -86.008 flat angles P-C4'-P energy: -53.806 tors. eta vs tors. theta energy: -114.304 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: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1321.138137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.138137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.615914 (E_RNA) where: Base-Base interactions energy: -934.369 where: short stacking energy: -375.396 Base-Backbone interact. energy: 0.437 local terms energy: -387.684331 where: bonds (distance) C4'-P energy: -60.857 bonds (distance) P-C4' energy: -66.165 flat angles C4'-P-C4' energy: -83.451 flat angles P-C4'-P energy: -58.356 tors. eta vs tors. theta energy: -118.855 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: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1233.839579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.839579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.735412 (E_RNA) where: Base-Base interactions energy: -862.526 where: short stacking energy: -344.332 Base-Backbone interact. energy: 0.346 local terms energy: -372.556264 where: bonds (distance) C4'-P energy: -58.808 bonds (distance) P-C4' energy: -75.707 flat angles C4'-P-C4' energy: -83.962 flat angles P-C4'-P energy: -56.187 tors. eta vs tors. theta energy: -97.894 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: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1200.161955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.161955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.868586 (E_RNA) where: Base-Base interactions energy: -833.855 where: short stacking energy: -342.652 Base-Backbone interact. energy: -1.750 local terms energy: -365.263936 where: bonds (distance) C4'-P energy: -61.258 bonds (distance) P-C4' energy: -70.933 flat angles C4'-P-C4' energy: -80.569 flat angles P-C4'-P energy: -47.471 tors. eta vs tors. theta energy: -105.034 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1140.495224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.495224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.423197 (E_RNA) where: Base-Base interactions energy: -794.255 where: short stacking energy: -352.205 Base-Backbone interact. energy: -1.625 local terms energy: -346.543018 where: bonds (distance) C4'-P energy: -63.235 bonds (distance) P-C4' energy: -68.290 flat angles C4'-P-C4' energy: -68.104 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -112.134 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: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1125.927893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.927893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.553813 (E_RNA) where: Base-Base interactions energy: -771.654 where: short stacking energy: -332.882 Base-Backbone interact. energy: 0.194 local terms energy: -355.093611 where: bonds (distance) C4'-P energy: -70.695 bonds (distance) P-C4' energy: -64.630 flat angles C4'-P-C4' energy: -72.398 flat angles P-C4'-P energy: -51.046 tors. eta vs tors. theta energy: -96.324 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1057.463555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.463555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.145307 (E_RNA) where: Base-Base interactions energy: -752.933 where: short stacking energy: -301.653 Base-Backbone interact. energy: -1.131 local terms energy: -305.081055 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -67.684 flat angles C4'-P-C4' energy: -69.150 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -96.622 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: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1014.232858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.232858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.403379 (E_RNA) where: Base-Base interactions energy: -694.501 where: short stacking energy: -290.059 Base-Backbone interact. energy: -0.391 local terms energy: -320.512158 where: bonds (distance) C4'-P energy: -58.805 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -73.342 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -94.978 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: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -959.074261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.074261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.733897 (E_RNA) where: Base-Base interactions energy: -667.728 where: short stacking energy: -263.911 Base-Backbone interact. energy: 0.183 local terms energy: -293.188720 where: bonds (distance) C4'-P energy: -61.569 bonds (distance) P-C4' energy: -61.301 flat angles C4'-P-C4' energy: -63.543 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -66.618 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: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -972.901972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.901972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.809195 (E_RNA) where: Base-Base interactions energy: -677.676 where: short stacking energy: -271.329 Base-Backbone interact. energy: -0.517 local terms energy: -295.616576 where: bonds (distance) C4'-P energy: -58.403 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -66.035 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -81.364 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: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1330.378427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.378427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.716619 (E_RNA) where: Base-Base interactions energy: -944.634 where: short stacking energy: -381.577 Base-Backbone interact. energy: 1.616 local terms energy: -387.698760 where: bonds (distance) C4'-P energy: -64.302 bonds (distance) P-C4' energy: -76.039 flat angles C4'-P-C4' energy: -76.351 flat angles P-C4'-P energy: -57.619 tors. eta vs tors. theta energy: -113.388 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1310.070665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.070665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.787668 (E_RNA) where: Base-Base interactions energy: -937.761 where: short stacking energy: -392.528 Base-Backbone interact. energy: -2.025 local terms energy: -371.001903 where: bonds (distance) C4'-P energy: -70.603 bonds (distance) P-C4' energy: -69.904 flat angles C4'-P-C4' energy: -73.580 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -108.439 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: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1232.329122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.329122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.302007 (E_RNA) where: Base-Base interactions energy: -848.401 where: short stacking energy: -342.197 Base-Backbone interact. energy: -1.052 local terms energy: -383.849069 where: bonds (distance) C4'-P energy: -73.354 bonds (distance) P-C4' energy: -77.673 flat angles C4'-P-C4' energy: -73.675 flat angles P-C4'-P energy: -53.801 tors. eta vs tors. theta energy: -105.346 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1237.385770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.385770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.189377 (E_RNA) where: Base-Base interactions energy: -862.865 where: short stacking energy: -369.620 Base-Backbone interact. energy: -0.723 local terms energy: -374.600938 where: bonds (distance) C4'-P energy: -62.703 bonds (distance) P-C4' energy: -65.417 flat angles C4'-P-C4' energy: -78.472 flat angles P-C4'-P energy: -53.721 tors. eta vs tors. theta energy: -114.288 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1159.260939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.260939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.177189 (E_RNA) where: Base-Base interactions energy: -785.193 where: short stacking energy: -335.876 Base-Backbone interact. energy: -0.625 local terms energy: -374.358954 where: bonds (distance) C4'-P energy: -68.598 bonds (distance) P-C4' energy: -69.236 flat angles C4'-P-C4' energy: -75.347 flat angles P-C4'-P energy: -53.226 tors. eta vs tors. theta energy: -107.952 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1090.432911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.432911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.108272 (E_RNA) where: Base-Base interactions energy: -760.979 where: short stacking energy: -313.512 Base-Backbone interact. energy: 0.158 local terms energy: -330.287789 where: bonds (distance) C4'-P energy: -58.857 bonds (distance) P-C4' energy: -67.390 flat angles C4'-P-C4' energy: -72.998 flat angles P-C4'-P energy: -38.894 tors. eta vs tors. theta energy: -92.149 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1011.405578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.405578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.938059 (E_RNA) where: Base-Base interactions energy: -693.140 where: short stacking energy: -307.662 Base-Backbone interact. energy: -0.875 local terms energy: -317.922687 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -56.558 flat angles C4'-P-C4' energy: -75.660 flat angles P-C4'-P energy: -44.575 tors. eta vs tors. theta energy: -84.719 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -993.919970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.919970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.765282 (E_RNA) where: Base-Base interactions energy: -673.988 where: short stacking energy: -277.700 Base-Backbone interact. energy: -2.400 local terms energy: -320.377189 where: bonds (distance) C4'-P energy: -63.436 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -74.485 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -85.810 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -972.576406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.576406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.315515 (E_RNA) where: Base-Base interactions energy: -666.065 where: short stacking energy: -275.313 Base-Backbone interact. energy: -2.212 local terms energy: -305.038728 where: bonds (distance) C4'-P energy: -60.086 bonds (distance) P-C4' energy: -61.737 flat angles C4'-P-C4' energy: -61.248 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -80.244 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: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -948.985730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.985730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.099273 (E_RNA) where: Base-Base interactions energy: -663.943 where: short stacking energy: -275.330 Base-Backbone interact. energy: -1.110 local terms energy: -285.046696 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -62.861 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -75.022 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: 389 Temperature: 0.900000 Total energy: -1322.005023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.005023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.350697 (E_RNA) where: Base-Base interactions energy: -942.489 where: short stacking energy: -388.573 Base-Backbone interact. energy: -1.426 local terms energy: -378.435889 where: bonds (distance) C4'-P energy: -60.443 bonds (distance) P-C4' energy: -70.368 flat angles C4'-P-C4' energy: -81.789 flat angles P-C4'-P energy: -48.379 tors. eta vs tors. theta energy: -117.458 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1316.850462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.850462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.417731 (E_RNA) where: Base-Base interactions energy: -933.726 where: short stacking energy: -379.324 Base-Backbone interact. energy: 0.133 local terms energy: -384.824448 where: bonds (distance) C4'-P energy: -62.182 bonds (distance) P-C4' energy: -65.152 flat angles C4'-P-C4' energy: -86.016 flat angles P-C4'-P energy: -54.028 tors. eta vs tors. theta energy: -117.447 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: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1268.378358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.378358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.943502 (E_RNA) where: Base-Base interactions energy: -874.954 where: short stacking energy: -384.983 Base-Backbone interact. energy: 0.366 local terms energy: -394.355820 where: bonds (distance) C4'-P energy: -64.183 bonds (distance) P-C4' energy: -75.560 flat angles C4'-P-C4' energy: -81.252 flat angles P-C4'-P energy: -56.406 tors. eta vs tors. theta energy: -116.955 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: 389 Temperature: 1.050000 Total energy: -1190.385358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.385358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.611591 (E_RNA) where: Base-Base interactions energy: -821.884 where: short stacking energy: -342.921 Base-Backbone interact. energy: -0.200 local terms energy: -369.527081 where: bonds (distance) C4'-P energy: -66.944 bonds (distance) P-C4' energy: -70.295 flat angles C4'-P-C4' energy: -77.919 flat angles P-C4'-P energy: -51.662 tors. eta vs tors. theta energy: -102.708 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: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1215.912460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.912460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.352786 (E_RNA) where: Base-Base interactions energy: -879.979 where: short stacking energy: -367.969 Base-Backbone interact. energy: -1.174 local terms energy: -335.199381 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -66.236 flat angles P-C4'-P energy: -52.428 tors. eta vs tors. theta energy: -104.763 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1104.062050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.062050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.661331 (E_RNA) where: Base-Base interactions energy: -766.418 where: short stacking energy: -323.342 Base-Backbone interact. energy: -1.020 local terms energy: -337.223656 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -62.929 flat angles C4'-P-C4' energy: -78.217 flat angles P-C4'-P energy: -52.785 tors. eta vs tors. theta energy: -90.491 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1009.989387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.989387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.448126 (E_RNA) where: Base-Base interactions energy: -689.523 where: short stacking energy: -290.758 Base-Backbone interact. energy: -2.263 local terms energy: -318.662392 where: bonds (distance) C4'-P energy: -62.414 bonds (distance) P-C4' energy: -57.072 flat angles C4'-P-C4' energy: -69.977 flat angles P-C4'-P energy: -47.771 tors. eta vs tors. theta energy: -81.429 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1029.543250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.543250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.655083 (E_RNA) where: Base-Base interactions energy: -709.029 where: short stacking energy: -289.228 Base-Backbone interact. energy: -1.154 local terms energy: -321.471987 where: bonds (distance) C4'-P energy: -59.025 bonds (distance) P-C4' energy: -57.382 flat angles C4'-P-C4' energy: -71.415 flat angles P-C4'-P energy: -46.918 tors. eta vs tors. theta energy: -86.731 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: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -997.711799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.711799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.827578 (E_RNA) where: Base-Base interactions energy: -705.798 where: short stacking energy: -297.313 Base-Backbone interact. energy: -2.300 local terms energy: -290.729867 where: bonds (distance) C4'-P energy: -57.017 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -59.357 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -86.731 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -954.383618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.383618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.575084 (E_RNA) where: Base-Base interactions energy: -673.934 where: short stacking energy: -276.346 Base-Backbone interact. energy: -1.582 local terms energy: -280.058388 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -56.221 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -44.640 tors. eta vs tors. theta energy: -74.785 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: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1346.508931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.508931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.792375 (E_RNA) where: Base-Base interactions energy: -949.457 where: short stacking energy: -384.052 Base-Backbone interact. energy: 1.817 local terms energy: -399.152967 where: bonds (distance) C4'-P energy: -68.446 bonds (distance) P-C4' energy: -75.721 flat angles C4'-P-C4' energy: -75.832 flat angles P-C4'-P energy: -57.285 tors. eta vs tors. theta energy: -121.868 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: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1346.777799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.777799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.569337 (E_RNA) where: Base-Base interactions energy: -952.610 where: short stacking energy: -376.766 Base-Backbone interact. energy: -2.538 local terms energy: -392.421079 where: bonds (distance) C4'-P energy: -75.849 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -84.854 flat angles P-C4'-P energy: -53.839 tors. eta vs tors. theta energy: -119.152 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1243.069163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.069163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.346992 (E_RNA) where: Base-Base interactions energy: -875.839 where: short stacking energy: -378.285 Base-Backbone interact. energy: -0.318 local terms energy: -367.190945 where: bonds (distance) C4'-P energy: -57.701 bonds (distance) P-C4' energy: -68.708 flat angles C4'-P-C4' energy: -80.508 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -114.702 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1223.631086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.631086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.460651 (E_RNA) where: Base-Base interactions energy: -840.502 where: short stacking energy: -369.534 Base-Backbone interact. energy: -0.683 local terms energy: -383.275473 where: bonds (distance) C4'-P energy: -64.048 bonds (distance) P-C4' energy: -77.034 flat angles C4'-P-C4' energy: -77.893 flat angles P-C4'-P energy: -48.869 tors. eta vs tors. theta energy: -115.432 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: -1192.548575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.548575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.216692 (E_RNA) where: Base-Base interactions energy: -830.313 where: short stacking energy: -352.005 Base-Backbone interact. energy: 0.002 local terms energy: -363.905565 where: bonds (distance) C4'-P energy: -65.998 bonds (distance) P-C4' energy: -77.391 flat angles C4'-P-C4' energy: -71.663 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -107.892 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1087.529753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.529753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.149856 (E_RNA) where: Base-Base interactions energy: -766.845 where: short stacking energy: -333.628 Base-Backbone interact. energy: 2.567 local terms energy: -323.871230 where: bonds (distance) C4'-P energy: -55.401 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -69.885 flat angles P-C4'-P energy: -47.064 tors. eta vs tors. theta energy: -91.624 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1111.566109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.566109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.756378 (E_RNA) where: Base-Base interactions energy: -761.561 where: short stacking energy: -326.185 Base-Backbone interact. energy: -2.701 local terms energy: -348.494863 where: bonds (distance) C4'-P energy: -63.178 bonds (distance) P-C4' energy: -73.734 flat angles C4'-P-C4' energy: -72.457 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -102.191 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1016.910215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.910215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.651100 (E_RNA) where: Base-Base interactions energy: -719.111 where: short stacking energy: -317.135 Base-Backbone interact. energy: -1.415 local terms energy: -297.125331 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -54.983 flat angles C4'-P-C4' energy: -66.707 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -83.704 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -997.596489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.596489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.602546 (E_RNA) where: Base-Base interactions energy: -697.627 where: short stacking energy: -289.393 Base-Backbone interact. energy: -0.497 local terms energy: -303.478816 where: bonds (distance) C4'-P energy: -60.489 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -67.573 flat angles P-C4'-P energy: -45.235 tors. eta vs tors. theta energy: -81.003 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: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -955.699430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.699430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.656954 (E_RNA) where: Base-Base interactions energy: -669.884 where: short stacking energy: -289.697 Base-Backbone interact. energy: -1.213 local terms energy: -285.560747 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -63.046 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -80.801 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1342.571686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.571686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.603117 (E_RNA) where: Base-Base interactions energy: -940.678 where: short stacking energy: -392.617 Base-Backbone interact. energy: -2.822 local terms energy: -400.103050 where: bonds (distance) C4'-P energy: -78.008 bonds (distance) P-C4' energy: -73.234 flat angles C4'-P-C4' energy: -79.880 flat angles P-C4'-P energy: -50.425 tors. eta vs tors. theta energy: -118.556 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: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1350.203616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.203616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.196233 (E_RNA) where: Base-Base interactions energy: -951.273 where: short stacking energy: -369.157 Base-Backbone interact. energy: -2.395 local terms energy: -398.527897 where: bonds (distance) C4'-P energy: -66.219 bonds (distance) P-C4' energy: -76.543 flat angles C4'-P-C4' energy: -86.169 flat angles P-C4'-P energy: -59.968 tors. eta vs tors. theta energy: -109.629 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1219.488061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.488061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.218446 (E_RNA) where: Base-Base interactions energy: -855.361 where: short stacking energy: -366.066 Base-Backbone interact. energy: -2.024 local terms energy: -362.834140 where: bonds (distance) C4'-P energy: -68.254 bonds (distance) P-C4' energy: -58.881 flat angles C4'-P-C4' energy: -76.086 flat angles P-C4'-P energy: -51.101 tors. eta vs tors. theta energy: -108.512 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1220.753094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.753094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.804483 (E_RNA) where: Base-Base interactions energy: -842.159 where: short stacking energy: -369.020 Base-Backbone interact. energy: -0.360 local terms energy: -379.286230 where: bonds (distance) C4'-P energy: -72.880 bonds (distance) P-C4' energy: -57.945 flat angles C4'-P-C4' energy: -81.679 flat angles P-C4'-P energy: -57.476 tors. eta vs tors. theta energy: -109.306 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1225.051690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.051690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.984076 (E_RNA) where: Base-Base interactions energy: -836.909 where: short stacking energy: -359.948 Base-Backbone interact. energy: -0.179 local terms energy: -388.896160 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -73.498 flat angles C4'-P-C4' energy: -78.231 flat angles P-C4'-P energy: -59.990 tors. eta vs tors. theta energy: -120.791 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1101.273108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.273108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.432256 (E_RNA) where: Base-Base interactions energy: -752.358 where: short stacking energy: -312.429 Base-Backbone interact. energy: -1.939 local terms energy: -348.135450 where: bonds (distance) C4'-P energy: -64.698 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -74.796 flat angles P-C4'-P energy: -55.966 tors. eta vs tors. theta energy: -99.590 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1055.725866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.725866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.676048 (E_RNA) where: Base-Base interactions energy: -735.072 where: short stacking energy: -285.400 Base-Backbone interact. energy: -0.523 local terms energy: -321.080338 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -71.132 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -88.718 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: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1042.896236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.896236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.670557 (E_RNA) where: Base-Base interactions energy: -714.520 where: short stacking energy: -296.865 Base-Backbone interact. energy: -0.087 local terms energy: -331.064107 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -70.220 flat angles C4'-P-C4' energy: -72.486 flat angles P-C4'-P energy: -48.019 tors. eta vs tors. theta energy: -89.207 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1000.776956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.776956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.142884 (E_RNA) where: Base-Base interactions energy: -661.108 where: short stacking energy: -290.609 Base-Backbone interact. energy: -0.569 local terms energy: -341.465785 where: bonds (distance) C4'-P energy: -60.771 bonds (distance) P-C4' energy: -68.697 flat angles C4'-P-C4' energy: -63.057 flat angles P-C4'-P energy: -47.940 tors. eta vs tors. theta energy: -100.999 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: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -947.158058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.158058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.895626 (E_RNA) where: Base-Base interactions energy: -679.072 where: short stacking energy: -282.571 Base-Backbone interact. energy: -1.019 local terms energy: -268.804931 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -70.012 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -73.102 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: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1337.083341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.083341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.364444 (E_RNA) where: Base-Base interactions energy: -938.451 where: short stacking energy: -378.604 Base-Backbone interact. energy: -1.757 local terms energy: -398.155638 where: bonds (distance) C4'-P energy: -78.308 bonds (distance) P-C4' energy: -69.599 flat angles C4'-P-C4' energy: -88.827 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -115.901 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: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1307.449489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.449489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.862619 (E_RNA) where: Base-Base interactions energy: -924.865 where: short stacking energy: -384.294 Base-Backbone interact. energy: -2.291 local terms energy: -380.706888 where: bonds (distance) C4'-P energy: -72.255 bonds (distance) P-C4' energy: -63.830 flat angles C4'-P-C4' energy: -79.964 flat angles P-C4'-P energy: -50.306 tors. eta vs tors. theta energy: -114.352 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1237.842355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.842355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.626405 (E_RNA) where: Base-Base interactions energy: -855.750 where: short stacking energy: -387.142 Base-Backbone interact. energy: -0.197 local terms energy: -382.679036 where: bonds (distance) C4'-P energy: -76.055 bonds (distance) P-C4' energy: -54.239 flat angles C4'-P-C4' energy: -86.981 flat angles P-C4'-P energy: -53.493 tors. eta vs tors. theta energy: -111.910 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: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1220.754728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.754728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.510851 (E_RNA) where: Base-Base interactions energy: -852.445 where: short stacking energy: -373.041 Base-Backbone interact. energy: -0.383 local terms energy: -368.682898 where: bonds (distance) C4'-P energy: -55.377 bonds (distance) P-C4' energy: -65.042 flat angles C4'-P-C4' energy: -73.610 flat angles P-C4'-P energy: -56.068 tors. eta vs tors. theta energy: -118.586 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1221.487255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.487255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.352070 (E_RNA) where: Base-Base interactions energy: -840.218 where: short stacking energy: -348.416 Base-Backbone interact. energy: -2.486 local terms energy: -380.647948 where: bonds (distance) C4'-P energy: -67.842 bonds (distance) P-C4' energy: -68.275 flat angles C4'-P-C4' energy: -73.412 flat angles P-C4'-P energy: -56.883 tors. eta vs tors. theta energy: -114.237 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: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1133.682333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.682333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.062774 (E_RNA) where: Base-Base interactions energy: -784.909 where: short stacking energy: -331.540 Base-Backbone interact. energy: -1.749 local terms energy: -348.404612 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -70.488 flat angles P-C4'-P energy: -58.657 tors. eta vs tors. theta energy: -100.197 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: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1043.558263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.558263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.574477 (E_RNA) where: Base-Base interactions energy: -721.515 where: short stacking energy: -299.187 Base-Backbone interact. energy: 1.690 local terms energy: -324.748931 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -64.159 flat angles C4'-P-C4' energy: -73.203 flat angles P-C4'-P energy: -46.688 tors. eta vs tors. theta energy: -78.497 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1032.759705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.759705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.456058 (E_RNA) where: Base-Base interactions energy: -728.823 where: short stacking energy: -302.090 Base-Backbone interact. energy: -1.812 local terms energy: -304.821337 where: bonds (distance) C4'-P energy: -57.270 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -74.194 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -80.847 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: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -970.373158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.373158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.820774 (E_RNA) where: Base-Base interactions energy: -660.789 where: short stacking energy: -275.105 Base-Backbone interact. energy: -0.730 local terms energy: -310.301900 where: bonds (distance) C4'-P energy: -58.512 bonds (distance) P-C4' energy: -67.765 flat angles C4'-P-C4' energy: -59.260 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -78.010 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: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -963.983256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.983256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.524557 (E_RNA) where: Base-Base interactions energy: -674.393 where: short stacking energy: -291.805 Base-Backbone interact. energy: 0.733 local terms energy: -290.865006 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -70.218 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -78.890 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: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1357.787543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.787543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.401291 (E_RNA) where: Base-Base interactions energy: -957.653 where: short stacking energy: -382.722 Base-Backbone interact. energy: -2.184 local terms energy: -398.564024 where: bonds (distance) C4'-P energy: -72.767 bonds (distance) P-C4' energy: -75.116 flat angles C4'-P-C4' energy: -81.919 flat angles P-C4'-P energy: -51.516 tors. eta vs tors. theta energy: -117.246 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: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1326.853829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.853829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.043760 (E_RNA) where: Base-Base interactions energy: -947.285 where: short stacking energy: -385.059 Base-Backbone interact. energy: -1.124 local terms energy: -379.635415 where: bonds (distance) C4'-P energy: -68.905 bonds (distance) P-C4' energy: -70.093 flat angles C4'-P-C4' energy: -77.377 flat angles P-C4'-P energy: -53.200 tors. eta vs tors. theta energy: -110.060 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1238.569587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.569587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.222133 (E_RNA) where: Base-Base interactions energy: -871.556 where: short stacking energy: -378.738 Base-Backbone interact. energy: -0.577 local terms energy: -367.089072 where: bonds (distance) C4'-P energy: -65.273 bonds (distance) P-C4' energy: -65.791 flat angles C4'-P-C4' energy: -71.261 flat angles P-C4'-P energy: -50.279 tors. eta vs tors. theta energy: -114.486 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1217.680669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.680669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.457102 (E_RNA) where: Base-Base interactions energy: -855.685 where: short stacking energy: -370.027 Base-Backbone interact. energy: 0.123 local terms energy: -362.894957 where: bonds (distance) C4'-P energy: -55.930 bonds (distance) P-C4' energy: -66.677 flat angles C4'-P-C4' energy: -76.993 flat angles P-C4'-P energy: -47.976 tors. eta vs tors. theta energy: -115.319 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: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1182.217871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.217871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.152690 (E_RNA) where: Base-Base interactions energy: -823.189 where: short stacking energy: -338.741 Base-Backbone interact. energy: -1.530 local terms energy: -358.433926 where: bonds (distance) C4'-P energy: -64.768 bonds (distance) P-C4' energy: -64.926 flat angles C4'-P-C4' energy: -72.174 flat angles P-C4'-P energy: -53.852 tors. eta vs tors. theta energy: -102.713 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: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1116.481238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.481238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.081408 (E_RNA) where: Base-Base interactions energy: -765.101 where: short stacking energy: -339.387 Base-Backbone interact. energy: 1.799 local terms energy: -353.779388 where: bonds (distance) C4'-P energy: -61.922 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -80.330 flat angles P-C4'-P energy: -56.075 tors. eta vs tors. theta energy: -97.093 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: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1050.702099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.702099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.910194 (E_RNA) where: Base-Base interactions energy: -746.298 where: short stacking energy: -316.236 Base-Backbone interact. energy: 1.011 local terms energy: -306.622553 where: bonds (distance) C4'-P energy: -63.335 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -63.671 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -99.509 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: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1014.115590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.115590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.529733 (E_RNA) where: Base-Base interactions energy: -679.982 where: short stacking energy: -287.360 Base-Backbone interact. energy: -1.649 local terms energy: -334.899376 where: bonds (distance) C4'-P energy: -66.588 bonds (distance) P-C4' energy: -68.498 flat angles C4'-P-C4' energy: -74.371 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -85.525 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1020.145433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.145433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.812150 (E_RNA) where: Base-Base interactions energy: -731.208 where: short stacking energy: -283.410 Base-Backbone interact. energy: -0.725 local terms energy: -289.878453 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -60.053 flat angles C4'-P-C4' energy: -73.385 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -83.593 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -983.323061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.323061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.841943 (E_RNA) where: Base-Base interactions energy: -682.105 where: short stacking energy: -275.001 Base-Backbone interact. energy: -1.294 local terms energy: -303.442957 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -67.654 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -86.781 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1336.687269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.687269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.328597 (E_RNA) where: Base-Base interactions energy: -959.038 where: short stacking energy: -380.212 Base-Backbone interact. energy: -1.693 local terms energy: -376.598169 where: bonds (distance) C4'-P energy: -70.333 bonds (distance) P-C4' energy: -68.718 flat angles C4'-P-C4' energy: -78.388 flat angles P-C4'-P energy: -48.508 tors. eta vs tors. theta energy: -110.652 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: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1339.030821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.030821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.671660 (E_RNA) where: Base-Base interactions energy: -955.811 where: short stacking energy: -378.369 Base-Backbone interact. energy: -1.877 local terms energy: -381.983268 where: bonds (distance) C4'-P energy: -66.122 bonds (distance) P-C4' energy: -74.280 flat angles C4'-P-C4' energy: -86.220 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -115.236 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1248.130910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.130910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.434283 (E_RNA) where: Base-Base interactions energy: -872.381 where: short stacking energy: -385.645 Base-Backbone interact. energy: -0.483 local terms energy: -376.570477 where: bonds (distance) C4'-P energy: -60.275 bonds (distance) P-C4' energy: -69.809 flat angles C4'-P-C4' energy: -78.783 flat angles P-C4'-P energy: -53.126 tors. eta vs tors. theta energy: -114.577 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1229.056302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.056302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.406046 (E_RNA) where: Base-Base interactions energy: -849.459 where: short stacking energy: -368.593 Base-Backbone interact. energy: -0.689 local terms energy: -379.257778 where: bonds (distance) C4'-P energy: -66.652 bonds (distance) P-C4' energy: -67.346 flat angles C4'-P-C4' energy: -79.718 flat angles P-C4'-P energy: -59.100 tors. eta vs tors. theta energy: -106.442 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: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1146.373754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.373754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.881193 (E_RNA) where: Base-Base interactions energy: -786.619 where: short stacking energy: -335.642 Base-Backbone interact. energy: -0.378 local terms energy: -360.884727 where: bonds (distance) C4'-P energy: -61.990 bonds (distance) P-C4' energy: -71.130 flat angles C4'-P-C4' energy: -70.978 flat angles P-C4'-P energy: -46.188 tors. eta vs tors. theta energy: -110.599 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: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1171.009336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.009336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.136837 (E_RNA) where: Base-Base interactions energy: -816.801 where: short stacking energy: -347.649 Base-Backbone interact. energy: 0.820 local terms energy: -356.155999 where: bonds (distance) C4'-P energy: -59.109 bonds (distance) P-C4' energy: -65.553 flat angles C4'-P-C4' energy: -74.092 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -114.311 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1060.864022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.864022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.423443 (E_RNA) where: Base-Base interactions energy: -726.442 where: short stacking energy: -294.181 Base-Backbone interact. energy: -1.081 local terms energy: -334.899644 where: bonds (distance) C4'-P energy: -67.958 bonds (distance) P-C4' energy: -66.815 flat angles C4'-P-C4' energy: -62.630 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -95.486 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: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1007.842043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.842043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.733963 (E_RNA) where: Base-Base interactions energy: -718.785 where: short stacking energy: -303.395 Base-Backbone interact. energy: 2.461 local terms energy: -292.409956 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -70.893 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -71.915 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: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -999.812945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.812945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.419229 (E_RNA) where: Base-Base interactions energy: -720.422 where: short stacking energy: -281.090 Base-Backbone interact. energy: -0.239 local terms energy: -281.757847 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -57.102 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -76.047 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: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -984.437932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.437932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.045273 (E_RNA) where: Base-Base interactions energy: -685.861 where: short stacking energy: -291.620 Base-Backbone interact. energy: 1.512 local terms energy: -301.695702 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -73.114 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -84.418 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: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1351.906328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.906328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.343594 (E_RNA) where: Base-Base interactions energy: -961.613 where: short stacking energy: -380.706 Base-Backbone interact. energy: -0.790 local terms energy: -389.940192 where: bonds (distance) C4'-P energy: -64.289 bonds (distance) P-C4' energy: -75.981 flat angles C4'-P-C4' energy: -79.125 flat angles P-C4'-P energy: -56.380 tors. eta vs tors. theta energy: -114.165 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1318.297195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.297195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.959876 (E_RNA) where: Base-Base interactions energy: -932.398 where: short stacking energy: -385.600 Base-Backbone interact. energy: -1.823 local terms energy: -384.739535 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -72.761 flat angles C4'-P-C4' energy: -84.929 flat angles P-C4'-P energy: -45.946 tors. eta vs tors. theta energy: -114.402 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: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1237.651785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.651785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.342878 (E_RNA) where: Base-Base interactions energy: -859.492 where: short stacking energy: -379.470 Base-Backbone interact. energy: -1.343 local terms energy: -377.508443 where: bonds (distance) C4'-P energy: -61.407 bonds (distance) P-C4' energy: -77.622 flat angles C4'-P-C4' energy: -74.194 flat angles P-C4'-P energy: -52.435 tors. eta vs tors. theta energy: -111.850 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: 395 Temperature: 1.050000 Total energy: -1228.030026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.030026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.983993 (E_RNA) where: Base-Base interactions energy: -853.352 where: short stacking energy: -367.770 Base-Backbone interact. energy: -0.338 local terms energy: -375.293403 where: bonds (distance) C4'-P energy: -68.271 bonds (distance) P-C4' energy: -65.276 flat angles C4'-P-C4' energy: -77.686 flat angles P-C4'-P energy: -53.512 tors. eta vs tors. theta energy: -110.547 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1152.180489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.180489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.270696 (E_RNA) where: Base-Base interactions energy: -787.950 where: short stacking energy: -340.937 Base-Backbone interact. energy: -2.326 local terms energy: -362.994160 where: bonds (distance) C4'-P energy: -62.313 bonds (distance) P-C4' energy: -70.091 flat angles C4'-P-C4' energy: -78.846 flat angles P-C4'-P energy: -48.422 tors. eta vs tors. theta energy: -103.322 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: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1170.134848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.134848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.670121 (E_RNA) where: Base-Base interactions energy: -807.370 where: short stacking energy: -346.399 Base-Backbone interact. energy: -1.320 local terms energy: -361.980229 where: bonds (distance) C4'-P energy: -67.028 bonds (distance) P-C4' energy: -71.783 flat angles C4'-P-C4' energy: -76.167 flat angles P-C4'-P energy: -46.789 tors. eta vs tors. theta energy: -100.213 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1083.544915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.544915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.376848 (E_RNA) where: Base-Base interactions energy: -760.134 where: short stacking energy: -317.016 Base-Backbone interact. energy: 1.086 local terms energy: -325.328319 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -71.073 flat angles P-C4'-P energy: -45.185 tors. eta vs tors. theta energy: -96.699 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1041.987681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.987681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.045381 (E_RNA) where: Base-Base interactions energy: -736.154 where: short stacking energy: -304.849 Base-Backbone interact. energy: -1.660 local terms energy: -305.231802 where: bonds (distance) C4'-P energy: -59.398 bonds (distance) P-C4' energy: -64.111 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -79.351 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: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -977.492459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.492459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.069729 (E_RNA) where: Base-Base interactions energy: -683.954 where: short stacking energy: -284.538 Base-Backbone interact. energy: 0.302 local terms energy: -294.417888 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -59.615 flat angles C4'-P-C4' energy: -63.157 flat angles P-C4'-P energy: -45.431 tors. eta vs tors. theta energy: -76.606 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: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -938.660109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.660109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.449939 (E_RNA) where: Base-Base interactions energy: -653.808 where: short stacking energy: -282.165 Base-Backbone interact. energy: -0.860 local terms energy: -285.782493 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -72.758 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -73.379 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: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1329.511932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.511932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.874415 (E_RNA) where: Base-Base interactions energy: -940.421 where: short stacking energy: -383.264 Base-Backbone interact. energy: -2.915 local terms energy: -386.538606 where: bonds (distance) C4'-P energy: -70.930 bonds (distance) P-C4' energy: -72.939 flat angles C4'-P-C4' energy: -77.099 flat angles P-C4'-P energy: -47.854 tors. eta vs tors. theta energy: -117.717 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1321.268950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.268950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.865091 (E_RNA) where: Base-Base interactions energy: -922.240 where: short stacking energy: -371.175 Base-Backbone interact. energy: -1.805 local terms energy: -398.820604 where: bonds (distance) C4'-P energy: -68.311 bonds (distance) P-C4' energy: -76.272 flat angles C4'-P-C4' energy: -78.925 flat angles P-C4'-P energy: -56.379 tors. eta vs tors. theta energy: -118.934 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: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1251.504651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.504651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.817667 (E_RNA) where: Base-Base interactions energy: -875.704 where: short stacking energy: -356.044 Base-Backbone interact. energy: 4.460 local terms energy: -381.574045 where: bonds (distance) C4'-P energy: -64.817 bonds (distance) P-C4' energy: -74.330 flat angles C4'-P-C4' energy: -73.905 flat angles P-C4'-P energy: -60.362 tors. eta vs tors. theta energy: -108.159 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1238.727181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.727181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.829589 (E_RNA) where: Base-Base interactions energy: -864.579 where: short stacking energy: -356.590 Base-Backbone interact. energy: -1.231 local terms energy: -374.019591 where: bonds (distance) C4'-P energy: -66.545 bonds (distance) P-C4' energy: -66.766 flat angles C4'-P-C4' energy: -73.231 flat angles P-C4'-P energy: -51.596 tors. eta vs tors. theta energy: -115.882 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: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1195.987768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.987768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.597368 (E_RNA) where: Base-Base interactions energy: -828.772 where: short stacking energy: -348.656 Base-Backbone interact. energy: -0.602 local terms energy: -367.224151 where: bonds (distance) C4'-P energy: -66.229 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -76.954 flat angles P-C4'-P energy: -57.523 tors. eta vs tors. theta energy: -110.204 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1127.059909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.059909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.186611 (E_RNA) where: Base-Base interactions energy: -781.880 where: short stacking energy: -351.849 Base-Backbone interact. energy: -0.964 local terms energy: -345.343208 where: bonds (distance) C4'-P energy: -57.953 bonds (distance) P-C4' energy: -64.587 flat angles C4'-P-C4' energy: -61.994 flat angles P-C4'-P energy: -51.132 tors. eta vs tors. theta energy: -109.678 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: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1089.212769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.212769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.292865 (E_RNA) where: Base-Base interactions energy: -756.520 where: short stacking energy: -303.855 Base-Backbone interact. energy: -0.531 local terms energy: -333.242014 where: bonds (distance) C4'-P energy: -60.677 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -72.008 flat angles P-C4'-P energy: -51.966 tors. eta vs tors. theta energy: -93.032 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1034.440614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.440614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.443741 (E_RNA) where: Base-Base interactions energy: -712.801 where: short stacking energy: -289.060 Base-Backbone interact. energy: 0.280 local terms energy: -322.923385 where: bonds (distance) C4'-P energy: -64.532 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -76.973 flat angles P-C4'-P energy: -46.526 tors. eta vs tors. theta energy: -80.303 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -983.757158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.757158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.545583 (E_RNA) where: Base-Base interactions energy: -679.964 where: short stacking energy: -284.216 Base-Backbone interact. energy: -1.459 local terms energy: -303.122003 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -68.269 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -58.756 tors. eta vs tors. theta energy: -78.990 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -909.138934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.138934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.112567 (E_RNA) where: Base-Base interactions energy: -639.460 where: short stacking energy: -268.801 Base-Backbone interact. energy: -0.155 local terms energy: -272.497328 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -72.843 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -74.264 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1340.674245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.674245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.863584 (E_RNA) where: Base-Base interactions energy: -951.146 where: short stacking energy: -392.869 Base-Backbone interact. energy: -1.577 local terms energy: -389.140725 where: bonds (distance) C4'-P energy: -72.218 bonds (distance) P-C4' energy: -65.898 flat angles C4'-P-C4' energy: -76.759 flat angles P-C4'-P energy: -51.223 tors. eta vs tors. theta energy: -123.042 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: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1261.833860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.833860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.501007 (E_RNA) where: Base-Base interactions energy: -908.689 where: short stacking energy: -382.816 Base-Backbone interact. energy: -0.915 local terms energy: -354.896683 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -74.872 flat angles C4'-P-C4' energy: -77.429 flat angles P-C4'-P energy: -50.836 tors. eta vs tors. theta energy: -102.096 Dist. restrs. and SS energy: 2.667 (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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1307.220704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.220704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.486893 (E_RNA) where: Base-Base interactions energy: -898.439 where: short stacking energy: -356.746 Base-Backbone interact. energy: -0.753 local terms energy: -408.295084 where: bonds (distance) C4'-P energy: -72.427 bonds (distance) P-C4' energy: -77.080 flat angles C4'-P-C4' energy: -85.330 flat angles P-C4'-P energy: -59.693 tors. eta vs tors. theta energy: -113.765 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1214.247262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.247262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.084506 (E_RNA) where: Base-Base interactions energy: -855.259 where: short stacking energy: -348.908 Base-Backbone interact. energy: -1.518 local terms energy: -358.307120 where: bonds (distance) C4'-P energy: -62.499 bonds (distance) P-C4' energy: -67.176 flat angles C4'-P-C4' energy: -74.473 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -106.661 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1208.790413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.790413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.254503 (E_RNA) where: Base-Base interactions energy: -850.919 where: short stacking energy: -356.848 Base-Backbone interact. energy: -1.228 local terms energy: -357.107610 where: bonds (distance) C4'-P energy: -60.078 bonds (distance) P-C4' energy: -62.792 flat angles C4'-P-C4' energy: -69.545 flat angles P-C4'-P energy: -56.387 tors. eta vs tors. theta energy: -108.306 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1125.633543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.633543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.817012 (E_RNA) where: Base-Base interactions energy: -768.847 where: short stacking energy: -341.119 Base-Backbone interact. energy: -2.184 local terms energy: -355.785953 where: bonds (distance) C4'-P energy: -64.459 bonds (distance) P-C4' energy: -74.928 flat angles C4'-P-C4' energy: -68.966 flat angles P-C4'-P energy: -50.919 tors. eta vs tors. theta energy: -96.514 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1066.134659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.134659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.849893 (E_RNA) where: Base-Base interactions energy: -744.847 where: short stacking energy: -303.484 Base-Backbone interact. energy: -0.076 local terms energy: -321.926579 where: bonds (distance) C4'-P energy: -57.102 bonds (distance) P-C4' energy: -68.334 flat angles C4'-P-C4' energy: -72.366 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -86.884 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: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1046.048564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.048564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.700393 (E_RNA) where: Base-Base interactions energy: -744.739 where: short stacking energy: -310.688 Base-Backbone interact. energy: -2.292 local terms energy: -299.668646 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -75.978 flat angles P-C4'-P energy: -42.326 tors. eta vs tors. theta energy: -82.413 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -983.051613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.051613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.328898 (E_RNA) where: Base-Base interactions energy: -672.337 where: short stacking energy: -274.103 Base-Backbone interact. energy: -0.969 local terms energy: -311.023580 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -59.957 flat angles C4'-P-C4' energy: -77.878 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -76.055 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -945.174558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.174558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.840884 (E_RNA) where: Base-Base interactions energy: -647.168 where: short stacking energy: -282.782 Base-Backbone interact. energy: -0.193 local terms energy: -303.480115 where: bonds (distance) C4'-P energy: -57.377 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -69.544 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -78.612 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1339.291200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.291200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.307292 (E_RNA) where: Base-Base interactions energy: -930.382 where: short stacking energy: -397.817 Base-Backbone interact. energy: -1.287 local terms energy: -409.639165 where: bonds (distance) C4'-P energy: -69.966 bonds (distance) P-C4' energy: -80.692 flat angles C4'-P-C4' energy: -80.408 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -125.041 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1261.634422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.634422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.174851 (E_RNA) where: Base-Base interactions energy: -884.224 where: short stacking energy: -370.534 Base-Backbone interact. energy: -1.214 local terms energy: -376.736532 where: bonds (distance) C4'-P energy: -69.837 bonds (distance) P-C4' energy: -68.229 flat angles C4'-P-C4' energy: -81.670 flat angles P-C4'-P energy: -54.167 tors. eta vs tors. theta energy: -102.833 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1242.191170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.191170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.999237 (E_RNA) where: Base-Base interactions energy: -852.667 where: short stacking energy: -345.008 Base-Backbone interact. energy: -0.601 local terms energy: -389.731205 where: bonds (distance) C4'-P energy: -68.152 bonds (distance) P-C4' energy: -61.236 flat angles C4'-P-C4' energy: -75.794 flat angles P-C4'-P energy: -62.554 tors. eta vs tors. theta energy: -121.995 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1249.585564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.585564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.959793 (E_RNA) where: Base-Base interactions energy: -896.653 where: short stacking energy: -369.788 Base-Backbone interact. energy: -2.472 local terms energy: -350.835608 where: bonds (distance) C4'-P energy: -55.199 bonds (distance) P-C4' energy: -59.753 flat angles C4'-P-C4' energy: -79.637 flat angles P-C4'-P energy: -45.357 tors. eta vs tors. theta energy: -110.889 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: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1223.377815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.377815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.681160 (E_RNA) where: Base-Base interactions energy: -864.050 where: short stacking energy: -367.353 Base-Backbone interact. energy: -0.731 local terms energy: -360.899933 where: bonds (distance) C4'-P energy: -63.842 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -75.369 flat angles P-C4'-P energy: -51.339 tors. eta vs tors. theta energy: -111.987 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: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1150.627023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.627023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.224971 (E_RNA) where: Base-Base interactions energy: -807.656 where: short stacking energy: -349.182 Base-Backbone interact. energy: -0.174 local terms energy: -343.395708 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -65.160 flat angles C4'-P-C4' energy: -73.227 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -105.554 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1056.537843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.537843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.263462 (E_RNA) where: Base-Base interactions energy: -735.358 where: short stacking energy: -305.487 Base-Backbone interact. energy: -1.061 local terms energy: -320.844663 where: bonds (distance) C4'-P energy: -61.426 bonds (distance) P-C4' energy: -69.092 flat angles C4'-P-C4' energy: -61.639 flat angles P-C4'-P energy: -43.656 tors. eta vs tors. theta energy: -85.031 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: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1049.813755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.813755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.615788 (E_RNA) where: Base-Base interactions energy: -734.157 where: short stacking energy: -308.794 Base-Backbone interact. energy: -0.204 local terms energy: -316.254690 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -60.564 flat angles C4'-P-C4' energy: -69.021 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -96.946 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -954.765084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.765084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.092275 (E_RNA) where: Base-Base interactions energy: -656.204 where: short stacking energy: -271.369 Base-Backbone interact. energy: 1.455 local terms energy: -301.343075 where: bonds (distance) C4'-P energy: -61.975 bonds (distance) P-C4' energy: -64.317 flat angles C4'-P-C4' energy: -64.143 flat angles P-C4'-P energy: -45.594 tors. eta vs tors. theta energy: -65.315 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -984.332242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.332242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.236461 (E_RNA) where: Base-Base interactions energy: -677.233 where: short stacking energy: -263.941 Base-Backbone interact. energy: -1.126 local terms energy: -306.877224 where: bonds (distance) C4'-P energy: -59.235 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -73.901 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -75.524 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1320.700788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.700788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.686876 (E_RNA) where: Base-Base interactions energy: -922.521 where: short stacking energy: -375.168 Base-Backbone interact. energy: -0.939 local terms energy: -398.226324 where: bonds (distance) C4'-P energy: -73.423 bonds (distance) P-C4' energy: -73.961 flat angles C4'-P-C4' energy: -87.457 flat angles P-C4'-P energy: -54.846 tors. eta vs tors. theta energy: -108.538 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: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1269.720811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.720811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.412493 (E_RNA) where: Base-Base interactions energy: -893.470 where: short stacking energy: -384.964 Base-Backbone interact. energy: -0.400 local terms energy: -376.542356 where: bonds (distance) C4'-P energy: -58.866 bonds (distance) P-C4' energy: -69.527 flat angles C4'-P-C4' energy: -76.732 flat angles P-C4'-P energy: -56.140 tors. eta vs tors. theta energy: -115.276 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1229.795662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.795662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.776128 (E_RNA) where: Base-Base interactions energy: -873.546 where: short stacking energy: -363.302 Base-Backbone interact. energy: -0.428 local terms energy: -357.802008 where: bonds (distance) C4'-P energy: -64.211 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -81.079 flat angles P-C4'-P energy: -48.279 tors. eta vs tors. theta energy: -107.777 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: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1247.829492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.829492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.146401 (E_RNA) where: Base-Base interactions energy: -862.379 where: short stacking energy: -369.055 Base-Backbone interact. energy: -1.055 local terms energy: -385.712087 where: bonds (distance) C4'-P energy: -72.042 bonds (distance) P-C4' energy: -68.970 flat angles C4'-P-C4' energy: -82.867 flat angles P-C4'-P energy: -57.010 tors. eta vs tors. theta energy: -104.824 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: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1212.415112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.415112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.404897 (E_RNA) where: Base-Base interactions energy: -851.268 where: short stacking energy: -357.886 Base-Backbone interact. energy: 0.539 local terms energy: -362.675682 where: bonds (distance) C4'-P energy: -61.100 bonds (distance) P-C4' energy: -64.139 flat angles C4'-P-C4' energy: -78.703 flat angles P-C4'-P energy: -48.473 tors. eta vs tors. theta energy: -110.260 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: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1129.133510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.133510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.445329 (E_RNA) where: Base-Base interactions energy: -784.795 where: short stacking energy: -336.795 Base-Backbone interact. energy: -1.334 local terms energy: -345.316474 where: bonds (distance) C4'-P energy: -60.902 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -74.772 flat angles P-C4'-P energy: -51.772 tors. eta vs tors. theta energy: -98.905 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1096.505596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.505596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.859289 (E_RNA) where: Base-Base interactions energy: -755.884 where: short stacking energy: -308.609 Base-Backbone interact. energy: -0.073 local terms energy: -341.902013 where: bonds (distance) C4'-P energy: -61.956 bonds (distance) P-C4' energy: -66.517 flat angles C4'-P-C4' energy: -71.620 flat angles P-C4'-P energy: -49.107 tors. eta vs tors. theta energy: -92.702 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: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1006.113567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.113567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.680738 (E_RNA) where: Base-Base interactions energy: -696.922 where: short stacking energy: -294.049 Base-Backbone interact. energy: -0.116 local terms energy: -310.642517 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -62.091 flat angles P-C4'-P energy: -58.478 tors. eta vs tors. theta energy: -85.162 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: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1000.119665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.119665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.558656 (E_RNA) where: Base-Base interactions energy: -683.266 where: short stacking energy: -298.315 Base-Backbone interact. energy: -0.094 local terms energy: -318.198556 where: bonds (distance) C4'-P energy: -62.721 bonds (distance) P-C4' energy: -58.225 flat angles C4'-P-C4' energy: -74.996 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -86.767 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -941.322206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.322206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.719390 (E_RNA) where: Base-Base interactions energy: -662.060 where: short stacking energy: -266.591 Base-Backbone interact. energy: -2.202 local terms energy: -279.456552 where: bonds (distance) C4'-P energy: -57.512 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -76.765 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1341.070374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.070374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.111491 (E_RNA) where: Base-Base interactions energy: -948.816 where: short stacking energy: -393.570 Base-Backbone interact. energy: 0.405 local terms energy: -393.699970 where: bonds (distance) C4'-P energy: -69.371 bonds (distance) P-C4' energy: -65.397 flat angles C4'-P-C4' energy: -86.375 flat angles P-C4'-P energy: -57.067 tors. eta vs tors. theta energy: -115.490 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1257.352952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.352952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.827809 (E_RNA) where: Base-Base interactions energy: -875.487 where: short stacking energy: -379.711 Base-Backbone interact. energy: -0.422 local terms energy: -381.919637 where: bonds (distance) C4'-P energy: -61.660 bonds (distance) P-C4' energy: -78.094 flat angles C4'-P-C4' energy: -82.250 flat angles P-C4'-P energy: -51.698 tors. eta vs tors. theta energy: -108.217 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1282.068248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.068248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.795691 (E_RNA) where: Base-Base interactions energy: -894.662 where: short stacking energy: -364.207 Base-Backbone interact. energy: 1.137 local terms energy: -389.270820 where: bonds (distance) C4'-P energy: -72.907 bonds (distance) P-C4' energy: -76.130 flat angles C4'-P-C4' energy: -76.800 flat angles P-C4'-P energy: -53.135 tors. eta vs tors. theta energy: -110.298 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1206.619789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.619789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.395473 (E_RNA) where: Base-Base interactions energy: -838.679 where: short stacking energy: -359.792 Base-Backbone interact. energy: -0.468 local terms energy: -369.248649 where: bonds (distance) C4'-P energy: -59.192 bonds (distance) P-C4' energy: -62.617 flat angles C4'-P-C4' energy: -82.154 flat angles P-C4'-P energy: -52.278 tors. eta vs tors. theta energy: -113.007 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1200.789286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.789286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.246402 (E_RNA) where: Base-Base interactions energy: -844.528 where: short stacking energy: -340.226 Base-Backbone interact. energy: 1.466 local terms energy: -358.185209 where: bonds (distance) C4'-P energy: -65.771 bonds (distance) P-C4' energy: -61.104 flat angles C4'-P-C4' energy: -70.092 flat angles P-C4'-P energy: -50.481 tors. eta vs tors. theta energy: -110.737 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1146.181263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.181263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.327268 (E_RNA) where: Base-Base interactions energy: -796.342 where: short stacking energy: -348.264 Base-Backbone interact. energy: 0.837 local terms energy: -352.822621 where: bonds (distance) C4'-P energy: -58.436 bonds (distance) P-C4' energy: -59.738 flat angles C4'-P-C4' energy: -83.257 flat angles P-C4'-P energy: -49.465 tors. eta vs tors. theta energy: -101.928 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: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1073.503384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.503384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.214257 (E_RNA) where: Base-Base interactions energy: -760.882 where: short stacking energy: -313.738 Base-Backbone interact. energy: -0.883 local terms energy: -313.448455 where: bonds (distance) C4'-P energy: -62.657 bonds (distance) P-C4' energy: -62.758 flat angles C4'-P-C4' energy: -71.185 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -86.221 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: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1010.421068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.421068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.087931 (E_RNA) where: Base-Base interactions energy: -710.395 where: short stacking energy: -307.275 Base-Backbone interact. energy: 0.475 local terms energy: -303.168658 where: bonds (distance) C4'-P energy: -61.871 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -67.195 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -87.262 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -967.807342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.807342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.836194 (E_RNA) where: Base-Base interactions energy: -680.517 where: short stacking energy: -292.368 Base-Backbone interact. energy: -1.233 local terms energy: -287.086262 where: bonds (distance) C4'-P energy: -55.485 bonds (distance) P-C4' energy: -63.082 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -77.590 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: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -962.753751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.753751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.204052 (E_RNA) where: Base-Base interactions energy: -673.691 where: short stacking energy: -269.879 Base-Backbone interact. energy: -2.497 local terms energy: -287.016287 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -69.210 flat angles C4'-P-C4' energy: -62.623 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -72.511 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: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1334.723571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.723571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.212946 (E_RNA) where: Base-Base interactions energy: -931.521 where: short stacking energy: -388.625 Base-Backbone interact. energy: -1.103 local terms energy: -402.588855 where: bonds (distance) C4'-P energy: -68.261 bonds (distance) P-C4' energy: -76.767 flat angles C4'-P-C4' energy: -84.580 flat angles P-C4'-P energy: -60.220 tors. eta vs tors. theta energy: -112.761 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1328.284987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.284987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.766862 (E_RNA) where: Base-Base interactions energy: -931.423 where: short stacking energy: -391.062 Base-Backbone interact. energy: -1.280 local terms energy: -396.064051 where: bonds (distance) C4'-P energy: -74.924 bonds (distance) P-C4' energy: -64.235 flat angles C4'-P-C4' energy: -78.488 flat angles P-C4'-P energy: -59.360 tors. eta vs tors. theta energy: -119.059 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1259.420023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.420023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.551298 (E_RNA) where: Base-Base interactions energy: -876.079 where: short stacking energy: -371.748 Base-Backbone interact. energy: -0.217 local terms energy: -384.255284 where: bonds (distance) C4'-P energy: -78.209 bonds (distance) P-C4' energy: -60.942 flat angles C4'-P-C4' energy: -81.937 flat angles P-C4'-P energy: -55.191 tors. eta vs tors. theta energy: -107.977 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1215.673261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.673261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.075459 (E_RNA) where: Base-Base interactions energy: -840.325 where: short stacking energy: -361.561 Base-Backbone interact. energy: -1.028 local terms energy: -375.722903 where: bonds (distance) C4'-P energy: -71.009 bonds (distance) P-C4' energy: -65.647 flat angles C4'-P-C4' energy: -76.927 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -119.164 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: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1199.010617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.010617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.541121 (E_RNA) where: Base-Base interactions energy: -852.236 where: short stacking energy: -346.441 Base-Backbone interact. energy: 0.846 local terms energy: -349.151379 where: bonds (distance) C4'-P energy: -61.929 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -74.420 flat angles P-C4'-P energy: -50.977 tors. eta vs tors. theta energy: -109.945 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: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1122.303307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.303307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.049287 (E_RNA) where: Base-Base interactions energy: -787.129 where: short stacking energy: -304.011 Base-Backbone interact. energy: -2.001 local terms energy: -333.919438 where: bonds (distance) C4'-P energy: -57.989 bonds (distance) P-C4' energy: -59.825 flat angles C4'-P-C4' energy: -71.859 flat angles P-C4'-P energy: -48.123 tors. eta vs tors. theta energy: -96.123 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: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1068.676067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.676067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.279790 (E_RNA) where: Base-Base interactions energy: -741.911 where: short stacking energy: -304.363 Base-Backbone interact. energy: 0.690 local terms energy: -329.058025 where: bonds (distance) C4'-P energy: -58.986 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -73.982 flat angles P-C4'-P energy: -50.454 tors. eta vs tors. theta energy: -86.267 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: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1037.769464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.769464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.092014 (E_RNA) where: Base-Base interactions energy: -740.847 where: short stacking energy: -295.180 Base-Backbone interact. energy: -0.854 local terms energy: -297.390877 where: bonds (distance) C4'-P energy: -58.619 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -64.711 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -83.760 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: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -967.391916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.391916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.610510 (E_RNA) where: Base-Base interactions energy: -665.206 where: short stacking energy: -280.094 Base-Backbone interact. energy: -0.466 local terms energy: -303.938682 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -66.558 flat angles C4'-P-C4' energy: -71.328 flat angles P-C4'-P energy: -46.734 tors. eta vs tors. theta energy: -67.987 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: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -952.000524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.000524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.131677 (E_RNA) where: Base-Base interactions energy: -649.358 where: short stacking energy: -271.474 Base-Backbone interact. energy: -1.131 local terms energy: -302.642386 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -63.310 flat angles C4'-P-C4' energy: -62.333 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -78.867 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1349.809133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.809133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.652950 (E_RNA) where: Base-Base interactions energy: -970.072 where: short stacking energy: -389.064 Base-Backbone interact. energy: -1.363 local terms energy: -379.218392 where: bonds (distance) C4'-P energy: -61.225 bonds (distance) P-C4' energy: -77.889 flat angles C4'-P-C4' energy: -79.610 flat angles P-C4'-P energy: -49.204 tors. eta vs tors. theta energy: -111.291 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1317.629862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.629862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.177356 (E_RNA) where: Base-Base interactions energy: -926.744 where: short stacking energy: -384.071 Base-Backbone interact. energy: 0.355 local terms energy: -391.788218 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -74.931 flat angles C4'-P-C4' energy: -86.248 flat angles P-C4'-P energy: -50.426 tors. eta vs tors. theta energy: -116.240 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1232.768897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.768897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.886745 (E_RNA) where: Base-Base interactions energy: -860.452 where: short stacking energy: -375.375 Base-Backbone interact. energy: -0.912 local terms energy: -372.523034 where: bonds (distance) C4'-P energy: -67.786 bonds (distance) P-C4' energy: -57.411 flat angles C4'-P-C4' energy: -85.204 flat angles P-C4'-P energy: -49.071 tors. eta vs tors. theta energy: -113.050 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: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1209.542993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.542993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.012108 (E_RNA) where: Base-Base interactions energy: -836.493 where: short stacking energy: -367.324 Base-Backbone interact. energy: -0.365 local terms energy: -374.154737 where: bonds (distance) C4'-P energy: -66.995 bonds (distance) P-C4' energy: -69.868 flat angles C4'-P-C4' energy: -67.596 flat angles P-C4'-P energy: -54.693 tors. eta vs tors. theta energy: -115.002 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1163.259630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.259630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.161694 (E_RNA) where: Base-Base interactions energy: -830.884 where: short stacking energy: -348.571 Base-Backbone interact. energy: -0.476 local terms energy: -333.801439 where: bonds (distance) C4'-P energy: -69.372 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -65.582 flat angles P-C4'-P energy: -58.264 tors. eta vs tors. theta energy: -95.412 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: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1198.397035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.397035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.241425 (E_RNA) where: Base-Base interactions energy: -843.295 where: short stacking energy: -342.993 Base-Backbone interact. energy: 0.199 local terms energy: -356.145167 where: bonds (distance) C4'-P energy: -64.436 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -80.848 flat angles P-C4'-P energy: -52.817 tors. eta vs tors. theta energy: -105.158 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1050.559621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.559621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.042883 (E_RNA) where: Base-Base interactions energy: -721.836 where: short stacking energy: -305.544 Base-Backbone interact. energy: -0.224 local terms energy: -328.982246 where: bonds (distance) C4'-P energy: -65.897 bonds (distance) P-C4' energy: -68.107 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -48.291 tors. eta vs tors. theta energy: -86.667 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: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1061.254564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.254564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.436188 (E_RNA) where: Base-Base interactions energy: -748.970 where: short stacking energy: -329.518 Base-Backbone interact. energy: -2.124 local terms energy: -311.342182 where: bonds (distance) C4'-P energy: -57.271 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -93.722 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: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1000.554857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.554857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.471462 (E_RNA) where: Base-Base interactions energy: -709.173 where: short stacking energy: -282.823 Base-Backbone interact. energy: -0.457 local terms energy: -291.841587 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -62.119 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -79.740 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -936.735924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.735924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.684700 (E_RNA) where: Base-Base interactions energy: -623.262 where: short stacking energy: -246.690 Base-Backbone interact. energy: -1.447 local terms energy: -314.975011 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -63.482 flat angles C4'-P-C4' energy: -69.373 flat angles P-C4'-P energy: -42.580 tors. eta vs tors. theta energy: -80.215 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: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1359.444406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.444406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.306847 (E_RNA) where: Base-Base interactions energy: -953.876 where: short stacking energy: -401.724 Base-Backbone interact. energy: -2.227 local terms energy: -404.203929 where: bonds (distance) C4'-P energy: -70.318 bonds (distance) P-C4' energy: -70.273 flat angles C4'-P-C4' energy: -80.504 flat angles P-C4'-P energy: -59.738 tors. eta vs tors. theta energy: -123.370 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: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1331.294001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.294001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.157729 (E_RNA) where: Base-Base interactions energy: -942.942 where: short stacking energy: -380.250 Base-Backbone interact. energy: -2.445 local terms energy: -386.770801 where: bonds (distance) C4'-P energy: -67.522 bonds (distance) P-C4' energy: -66.853 flat angles C4'-P-C4' energy: -86.894 flat angles P-C4'-P energy: -51.708 tors. eta vs tors. theta energy: -113.793 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1226.369419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.369419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.868564 (E_RNA) where: Base-Base interactions energy: -865.377 where: short stacking energy: -339.503 Base-Backbone interact. energy: -1.021 local terms energy: -361.471060 where: bonds (distance) C4'-P energy: -62.413 bonds (distance) P-C4' energy: -69.644 flat angles C4'-P-C4' energy: -72.922 flat angles P-C4'-P energy: -49.201 tors. eta vs tors. theta energy: -107.292 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1183.652448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.652448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.859289 (E_RNA) where: Base-Base interactions energy: -833.079 where: short stacking energy: -332.688 Base-Backbone interact. energy: -0.350 local terms energy: -350.429873 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -61.572 flat angles C4'-P-C4' energy: -80.346 flat angles P-C4'-P energy: -49.521 tors. eta vs tors. theta energy: -103.145 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1172.292512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.292512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.075681 (E_RNA) where: Base-Base interactions energy: -810.245 where: short stacking energy: -345.033 Base-Backbone interact. energy: 1.220 local terms energy: -368.050725 where: bonds (distance) C4'-P energy: -64.152 bonds (distance) P-C4' energy: -66.945 flat angles C4'-P-C4' energy: -75.129 flat angles P-C4'-P energy: -53.147 tors. eta vs tors. theta energy: -108.677 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: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1169.044709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.044709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.396116 (E_RNA) where: Base-Base interactions energy: -811.768 where: short stacking energy: -338.279 Base-Backbone interact. energy: -1.010 local terms energy: -356.617941 where: bonds (distance) C4'-P energy: -60.079 bonds (distance) P-C4' energy: -72.662 flat angles C4'-P-C4' energy: -69.867 flat angles P-C4'-P energy: -54.973 tors. eta vs tors. theta energy: -99.037 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1046.212295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.212295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.815512 (E_RNA) where: Base-Base interactions energy: -714.661 where: short stacking energy: -296.419 Base-Backbone interact. energy: 1.078 local terms energy: -334.231759 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -65.152 flat angles C4'-P-C4' energy: -74.870 flat angles P-C4'-P energy: -52.332 tors. eta vs tors. theta energy: -88.678 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1018.304234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.304234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.356865 (E_RNA) where: Base-Base interactions energy: -716.234 where: short stacking energy: -285.606 Base-Backbone interact. energy: -0.700 local terms energy: -302.422929 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -71.876 flat angles C4'-P-C4' energy: -63.493 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -78.751 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: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1027.466128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.466128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.243004 (E_RNA) where: Base-Base interactions energy: -719.255 where: short stacking energy: -312.401 Base-Backbone interact. energy: -0.650 local terms energy: -308.338130 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -72.242 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -95.557 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: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -930.849195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.849195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.380474 (E_RNA) where: Base-Base interactions energy: -645.351 where: short stacking energy: -283.474 Base-Backbone interact. energy: -2.096 local terms energy: -289.932793 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -59.848 flat angles C4'-P-C4' energy: -58.943 flat angles P-C4'-P energy: -49.707 tors. eta vs tors. theta energy: -72.003 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: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1328.595832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.595832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.244193 (E_RNA) where: Base-Base interactions energy: -941.633 where: short stacking energy: -369.453 Base-Backbone interact. energy: -2.701 local terms energy: -384.909492 where: bonds (distance) C4'-P energy: -69.448 bonds (distance) P-C4' energy: -72.500 flat angles C4'-P-C4' energy: -78.825 flat angles P-C4'-P energy: -57.746 tors. eta vs tors. theta energy: -106.391 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: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1327.521876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.521876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.878974 (E_RNA) where: Base-Base interactions energy: -932.031 where: short stacking energy: -390.443 Base-Backbone interact. energy: -2.045 local terms energy: -394.803507 where: bonds (distance) C4'-P energy: -71.230 bonds (distance) P-C4' energy: -71.773 flat angles C4'-P-C4' energy: -80.247 flat angles P-C4'-P energy: -53.198 tors. eta vs tors. theta energy: -118.356 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: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1261.835772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.835772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.985548 (E_RNA) where: Base-Base interactions energy: -873.179 where: short stacking energy: -366.417 Base-Backbone interact. energy: -1.430 local terms energy: -388.375791 where: bonds (distance) C4'-P energy: -71.556 bonds (distance) P-C4' energy: -76.473 flat angles C4'-P-C4' energy: -75.109 flat angles P-C4'-P energy: -53.184 tors. eta vs tors. theta energy: -112.053 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1186.451339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.451339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.476677 (E_RNA) where: Base-Base interactions energy: -838.804 where: short stacking energy: -330.249 Base-Backbone interact. energy: -1.608 local terms energy: -347.064623 where: bonds (distance) C4'-P energy: -68.624 bonds (distance) P-C4' energy: -70.758 flat angles C4'-P-C4' energy: -72.290 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -99.747 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: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1193.800607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.800607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.272292 (E_RNA) where: Base-Base interactions energy: -834.809 where: short stacking energy: -364.976 Base-Backbone interact. energy: -0.379 local terms energy: -359.083588 where: bonds (distance) C4'-P energy: -64.044 bonds (distance) P-C4' energy: -69.619 flat angles C4'-P-C4' energy: -73.573 flat angles P-C4'-P energy: -51.142 tors. eta vs tors. theta energy: -100.706 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1120.539958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.539958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.246406 (E_RNA) where: Base-Base interactions energy: -778.042 where: short stacking energy: -319.437 Base-Backbone interact. energy: 0.352 local terms energy: -343.555595 where: bonds (distance) C4'-P energy: -55.286 bonds (distance) P-C4' energy: -65.311 flat angles C4'-P-C4' energy: -68.330 flat angles P-C4'-P energy: -55.847 tors. eta vs tors. theta energy: -98.781 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1077.886671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.886671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.788431 (E_RNA) where: Base-Base interactions energy: -762.069 where: short stacking energy: -333.062 Base-Backbone interact. energy: -0.364 local terms energy: -317.355131 where: bonds (distance) C4'-P energy: -65.584 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -69.110 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -94.203 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: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1045.142639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.142639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.096168 (E_RNA) where: Base-Base interactions energy: -732.426 where: short stacking energy: -290.287 Base-Backbone interact. energy: -1.905 local terms energy: -311.764346 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -70.323 flat angles C4'-P-C4' energy: -73.435 flat angles P-C4'-P energy: -43.388 tors. eta vs tors. theta energy: -85.487 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -928.330710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.330710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.590934 (E_RNA) where: Base-Base interactions energy: -652.646 where: short stacking energy: -279.030 Base-Backbone interact. energy: -2.159 local terms energy: -279.785960 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -68.999 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -71.046 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -986.806243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.806243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.625005 (E_RNA) where: Base-Base interactions energy: -687.053 where: short stacking energy: -288.591 Base-Backbone interact. energy: -0.477 local terms energy: -302.095025 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -65.172 flat angles C4'-P-C4' energy: -77.888 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -88.570 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1335.040180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.040180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.645486 (E_RNA) where: Base-Base interactions energy: -957.267 where: short stacking energy: -387.478 Base-Backbone interact. energy: -1.480 local terms energy: -376.898658 where: bonds (distance) C4'-P energy: -63.296 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -81.932 flat angles P-C4'-P energy: -58.461 tors. eta vs tors. theta energy: -110.685 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: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1329.726836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.726836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.190679 (E_RNA) where: Base-Base interactions energy: -940.178 where: short stacking energy: -385.980 Base-Backbone interact. energy: -2.207 local terms energy: -387.805918 where: bonds (distance) C4'-P energy: -70.303 bonds (distance) P-C4' energy: -72.782 flat angles C4'-P-C4' energy: -76.101 flat angles P-C4'-P energy: -52.301 tors. eta vs tors. theta energy: -116.319 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1249.450286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.450286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.455412 (E_RNA) where: Base-Base interactions energy: -876.492 where: short stacking energy: -369.350 Base-Backbone interact. energy: -1.461 local terms energy: -372.501741 where: bonds (distance) C4'-P energy: -67.808 bonds (distance) P-C4' energy: -72.328 flat angles C4'-P-C4' energy: -72.249 flat angles P-C4'-P energy: -48.533 tors. eta vs tors. theta energy: -111.584 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: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1201.382350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.382350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.394093 (E_RNA) where: Base-Base interactions energy: -861.673 where: short stacking energy: -346.370 Base-Backbone interact. energy: -0.277 local terms energy: -342.444237 where: bonds (distance) C4'-P energy: -60.460 bonds (distance) P-C4' energy: -69.736 flat angles C4'-P-C4' energy: -69.497 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -107.052 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1162.097403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.097403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.464341 (E_RNA) where: Base-Base interactions energy: -783.934 where: short stacking energy: -341.837 Base-Backbone interact. energy: -0.593 local terms energy: -377.937655 where: bonds (distance) C4'-P energy: -72.929 bonds (distance) P-C4' energy: -62.620 flat angles C4'-P-C4' energy: -77.838 flat angles P-C4'-P energy: -60.895 tors. eta vs tors. theta energy: -103.656 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1127.880774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.880774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.049261 (E_RNA) where: Base-Base interactions energy: -787.695 where: short stacking energy: -335.650 Base-Backbone interact. energy: -1.865 local terms energy: -340.489767 where: bonds (distance) C4'-P energy: -68.512 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -76.503 flat angles P-C4'-P energy: -45.249 tors. eta vs tors. theta energy: -98.002 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1042.018447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.018447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.690099 (E_RNA) where: Base-Base interactions energy: -735.061 where: short stacking energy: -315.541 Base-Backbone interact. energy: -0.957 local terms energy: -306.672340 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -64.740 flat angles P-C4'-P energy: -47.512 tors. eta vs tors. theta energy: -92.115 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: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1044.601430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.601430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.322697 (E_RNA) where: Base-Base interactions energy: -740.914 where: short stacking energy: -326.640 Base-Backbone interact. energy: 1.380 local terms energy: -305.788248 where: bonds (distance) C4'-P energy: -61.491 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -70.187 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -94.157 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: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -919.032807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.032807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.685328 (E_RNA) where: Base-Base interactions energy: -654.017 where: short stacking energy: -271.030 Base-Backbone interact. energy: -2.133 local terms energy: -274.535992 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -62.377 flat angles C4'-P-C4' energy: -63.301 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -68.568 Dist. restrs. and SS energy: 11.653 (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: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1012.559421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.559421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.379513 (E_RNA) where: Base-Base interactions energy: -695.468 where: short stacking energy: -295.591 Base-Backbone interact. energy: -0.853 local terms energy: -318.058860 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -66.124 flat angles C4'-P-C4' energy: -74.679 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -95.313 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: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1341.614239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.614239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.206379 (E_RNA) where: Base-Base interactions energy: -946.360 where: short stacking energy: -378.887 Base-Backbone interact. energy: -0.178 local terms energy: -395.668671 where: bonds (distance) C4'-P energy: -73.475 bonds (distance) P-C4' energy: -76.033 flat angles C4'-P-C4' energy: -81.462 flat angles P-C4'-P energy: -54.056 tors. eta vs tors. theta energy: -110.642 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: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1312.294659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.294659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.292030 (E_RNA) where: Base-Base interactions energy: -928.472 where: short stacking energy: -371.641 Base-Backbone interact. energy: -0.198 local terms energy: -384.621617 where: bonds (distance) C4'-P energy: -72.233 bonds (distance) P-C4' energy: -66.693 flat angles C4'-P-C4' energy: -84.393 flat angles P-C4'-P energy: -50.983 tors. eta vs tors. theta energy: -110.319 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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1251.049494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.049494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.761965 (E_RNA) where: Base-Base interactions energy: -871.117 where: short stacking energy: -374.482 Base-Backbone interact. energy: -1.169 local terms energy: -379.475976 where: bonds (distance) C4'-P energy: -69.151 bonds (distance) P-C4' energy: -71.034 flat angles C4'-P-C4' energy: -72.734 flat angles P-C4'-P energy: -53.516 tors. eta vs tors. theta energy: -113.041 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1199.569653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.569653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.871659 (E_RNA) where: Base-Base interactions energy: -829.110 where: short stacking energy: -353.321 Base-Backbone interact. energy: -3.498 local terms energy: -367.263613 where: bonds (distance) C4'-P energy: -61.857 bonds (distance) P-C4' energy: -61.848 flat angles C4'-P-C4' energy: -83.487 flat angles P-C4'-P energy: -55.180 tors. eta vs tors. theta energy: -104.892 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1185.552982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.552982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.967055 (E_RNA) where: Base-Base interactions energy: -845.097 where: short stacking energy: -363.835 Base-Backbone interact. energy: -0.549 local terms energy: -340.320724 where: bonds (distance) C4'-P energy: -64.309 bonds (distance) P-C4' energy: -67.589 flat angles C4'-P-C4' energy: -62.929 flat angles P-C4'-P energy: -44.328 tors. eta vs tors. theta energy: -101.165 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1161.198717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.198717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.146227 (E_RNA) where: Base-Base interactions energy: -792.598 where: short stacking energy: -329.304 Base-Backbone interact. energy: -0.896 local terms energy: -368.651889 where: bonds (distance) C4'-P energy: -77.840 bonds (distance) P-C4' energy: -64.407 flat angles C4'-P-C4' energy: -80.140 flat angles P-C4'-P energy: -47.666 tors. eta vs tors. theta energy: -98.600 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: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1086.476943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.476943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.345382 (E_RNA) where: Base-Base interactions energy: -746.709 where: short stacking energy: -307.641 Base-Backbone interact. energy: 0.483 local terms energy: -341.118939 where: bonds (distance) C4'-P energy: -69.574 bonds (distance) P-C4' energy: -60.146 flat angles C4'-P-C4' energy: -78.477 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -90.196 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1014.687537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.687537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.062876 (E_RNA) where: Base-Base interactions energy: -710.744 where: short stacking energy: -287.426 Base-Backbone interact. energy: -1.006 local terms energy: -304.313187 where: bonds (distance) C4'-P energy: -60.627 bonds (distance) P-C4' energy: -63.719 flat angles C4'-P-C4' energy: -61.831 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -80.800 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: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1032.236940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.236940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.549011 (E_RNA) where: Base-Base interactions energy: -710.865 where: short stacking energy: -313.422 Base-Backbone interact. energy: 1.786 local terms energy: -327.469380 where: bonds (distance) C4'-P energy: -70.166 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -71.483 flat angles P-C4'-P energy: -47.736 tors. eta vs tors. theta energy: -85.756 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -888.604230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.604230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.056016 (E_RNA) where: Base-Base interactions energy: -615.234 where: short stacking energy: -261.925 Base-Backbone interact. energy: -1.028 local terms energy: -277.793440 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -60.657 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -72.364 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: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1344.293739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.293739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.039815 (E_RNA) where: Base-Base interactions energy: -927.260 where: short stacking energy: -380.845 Base-Backbone interact. energy: -1.443 local terms energy: -416.336312 where: bonds (distance) C4'-P energy: -74.961 bonds (distance) P-C4' energy: -80.366 flat angles C4'-P-C4' energy: -83.005 flat angles P-C4'-P energy: -57.043 tors. eta vs tors. theta energy: -120.960 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1306.274558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.274558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.778909 (E_RNA) where: Base-Base interactions energy: -935.731 where: short stacking energy: -376.392 Base-Backbone interact. energy: -0.706 local terms energy: -370.341847 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -74.235 flat angles C4'-P-C4' energy: -76.317 flat angles P-C4'-P energy: -47.004 tors. eta vs tors. theta energy: -109.976 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1237.377145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.377145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.189941 (E_RNA) where: Base-Base interactions energy: -864.306 where: short stacking energy: -346.104 Base-Backbone interact. energy: 0.775 local terms energy: -374.659341 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -70.906 flat angles C4'-P-C4' energy: -73.008 flat angles P-C4'-P energy: -54.666 tors. eta vs tors. theta energy: -109.570 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1197.332304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.332304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.160367 (E_RNA) where: Base-Base interactions energy: -843.671 where: short stacking energy: -344.795 Base-Backbone interact. energy: -2.072 local terms energy: -352.417531 where: bonds (distance) C4'-P energy: -61.414 bonds (distance) P-C4' energy: -63.629 flat angles C4'-P-C4' energy: -78.193 flat angles P-C4'-P energy: -56.483 tors. eta vs tors. theta energy: -92.700 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: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1191.526740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.526740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.752043 (E_RNA) where: Base-Base interactions energy: -845.805 where: short stacking energy: -357.136 Base-Backbone interact. energy: -0.696 local terms energy: -346.251098 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -61.334 flat angles C4'-P-C4' energy: -76.183 flat angles P-C4'-P energy: -47.701 tors. eta vs tors. theta energy: -104.542 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1117.144881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.144881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.877264 (E_RNA) where: Base-Base interactions energy: -768.727 where: short stacking energy: -317.381 Base-Backbone interact. energy: 0.079 local terms energy: -349.229702 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -76.741 flat angles C4'-P-C4' energy: -70.638 flat angles P-C4'-P energy: -51.536 tors. eta vs tors. theta energy: -98.878 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: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1099.086231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.086231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.780700 (E_RNA) where: Base-Base interactions energy: -766.812 where: short stacking energy: -325.255 Base-Backbone interact. energy: -1.140 local terms energy: -332.829064 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -67.990 flat angles C4'-P-C4' energy: -71.970 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -99.499 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1075.484629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.484629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.040132 (E_RNA) where: Base-Base interactions energy: -731.433 where: short stacking energy: -321.155 Base-Backbone interact. energy: -1.903 local terms energy: -343.704212 where: bonds (distance) C4'-P energy: -68.678 bonds (distance) P-C4' energy: -62.219 flat angles C4'-P-C4' energy: -69.420 flat angles P-C4'-P energy: -50.134 tors. eta vs tors. theta energy: -93.254 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: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -969.421661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.421661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.183763 (E_RNA) where: Base-Base interactions energy: -678.533 where: short stacking energy: -272.886 Base-Backbone interact. energy: 1.215 local terms energy: -292.865601 where: bonds (distance) C4'-P energy: -59.122 bonds (distance) P-C4' energy: -54.088 flat angles C4'-P-C4' energy: -65.291 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -78.460 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -849.313861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.313861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.730265 (E_RNA) where: Base-Base interactions energy: -606.988 where: short stacking energy: -263.909 Base-Backbone interact. energy: -1.006 local terms energy: -256.736352 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -60.401 flat angles C4'-P-C4' energy: -61.782 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -58.417 Dist. restrs. and SS energy: 15.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1347.985707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.985707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.782913 (E_RNA) where: Base-Base interactions energy: -960.377 where: short stacking energy: -398.124 Base-Backbone interact. energy: -0.144 local terms energy: -388.261295 where: bonds (distance) C4'-P energy: -71.823 bonds (distance) P-C4' energy: -66.140 flat angles C4'-P-C4' energy: -81.848 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -121.348 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: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1294.281650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.281650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.252902 (E_RNA) where: Base-Base interactions energy: -900.228 where: short stacking energy: -368.414 Base-Backbone interact. energy: -0.262 local terms energy: -394.763395 where: bonds (distance) C4'-P energy: -80.382 bonds (distance) P-C4' energy: -63.667 flat angles C4'-P-C4' energy: -82.992 flat angles P-C4'-P energy: -54.634 tors. eta vs tors. theta energy: -113.087 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: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1242.584655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.584655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.382586 (E_RNA) where: Base-Base interactions energy: -873.695 where: short stacking energy: -374.087 Base-Backbone interact. energy: -1.902 local terms energy: -367.785035 where: bonds (distance) C4'-P energy: -72.940 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -73.428 flat angles P-C4'-P energy: -52.653 tors. eta vs tors. theta energy: -110.656 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1216.937024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.937024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.040106 (E_RNA) where: Base-Base interactions energy: -865.626 where: short stacking energy: -333.147 Base-Backbone interact. energy: -0.341 local terms energy: -352.073506 where: bonds (distance) C4'-P energy: -62.912 bonds (distance) P-C4' energy: -69.748 flat angles C4'-P-C4' energy: -69.801 flat angles P-C4'-P energy: -57.387 tors. eta vs tors. theta energy: -92.226 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: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1171.817288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.817288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.049036 (E_RNA) where: Base-Base interactions energy: -815.034 where: short stacking energy: -345.873 Base-Backbone interact. energy: -0.811 local terms energy: -358.204240 where: bonds (distance) C4'-P energy: -63.536 bonds (distance) P-C4' energy: -65.821 flat angles C4'-P-C4' energy: -70.534 flat angles P-C4'-P energy: -51.760 tors. eta vs tors. theta energy: -106.553 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: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1093.147691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.147691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.558060 (E_RNA) where: Base-Base interactions energy: -758.042 where: short stacking energy: -319.276 Base-Backbone interact. energy: -0.764 local terms energy: -334.751548 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -65.822 flat angles C4'-P-C4' energy: -73.508 flat angles P-C4'-P energy: -55.467 tors. eta vs tors. theta energy: -93.006 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1118.660236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.660236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.902565 (E_RNA) where: Base-Base interactions energy: -782.002 where: short stacking energy: -330.058 Base-Backbone interact. energy: -1.483 local terms energy: -336.417825 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -71.844 flat angles P-C4'-P energy: -51.117 tors. eta vs tors. theta energy: -98.540 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: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1059.604712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.604712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.244450 (E_RNA) where: Base-Base interactions energy: -716.843 where: short stacking energy: -316.053 Base-Backbone interact. energy: -0.690 local terms energy: -342.711375 where: bonds (distance) C4'-P energy: -75.018 bonds (distance) P-C4' energy: -58.406 flat angles C4'-P-C4' energy: -69.652 flat angles P-C4'-P energy: -46.635 tors. eta vs tors. theta energy: -93.001 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -982.541753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.541753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.998700 (E_RNA) where: Base-Base interactions energy: -666.087 where: short stacking energy: -286.019 Base-Backbone interact. energy: -0.101 local terms energy: -320.811263 where: bonds (distance) C4'-P energy: -58.139 bonds (distance) P-C4' energy: -64.464 flat angles C4'-P-C4' energy: -76.478 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -79.500 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: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -890.636257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.636257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.621190 (E_RNA) where: Base-Base interactions energy: -635.390 where: short stacking energy: -258.679 Base-Backbone interact. energy: 1.828 local terms energy: -258.058972 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -63.996 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -70.513 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1357.375488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.375488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.947981 (E_RNA) where: Base-Base interactions energy: -965.553 where: short stacking energy: -398.873 Base-Backbone interact. energy: -2.214 local terms energy: -390.180487 where: bonds (distance) C4'-P energy: -71.534 bonds (distance) P-C4' energy: -66.677 flat angles C4'-P-C4' energy: -71.906 flat angles P-C4'-P energy: -58.921 tors. eta vs tors. theta energy: -121.143 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: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1315.375451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.375451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.804684 (E_RNA) where: Base-Base interactions energy: -932.171 where: short stacking energy: -375.467 Base-Backbone interact. energy: -1.281 local terms energy: -382.352906 where: bonds (distance) C4'-P energy: -75.120 bonds (distance) P-C4' energy: -68.043 flat angles C4'-P-C4' energy: -73.865 flat angles P-C4'-P energy: -56.129 tors. eta vs tors. theta energy: -109.197 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1256.773650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.773650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.260972 (E_RNA) where: Base-Base interactions energy: -872.953 where: short stacking energy: -375.963 Base-Backbone interact. energy: -2.520 local terms energy: -381.788489 where: bonds (distance) C4'-P energy: -60.590 bonds (distance) P-C4' energy: -71.807 flat angles C4'-P-C4' energy: -85.115 flat angles P-C4'-P energy: -55.334 tors. eta vs tors. theta energy: -108.942 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: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1211.104934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.104934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.989682 (E_RNA) where: Base-Base interactions energy: -847.869 where: short stacking energy: -346.602 Base-Backbone interact. energy: -0.906 local terms energy: -363.214719 where: bonds (distance) C4'-P energy: -62.057 bonds (distance) P-C4' energy: -68.516 flat angles C4'-P-C4' energy: -78.936 flat angles P-C4'-P energy: -53.703 tors. eta vs tors. theta energy: -100.002 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: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1193.875545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.875545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.400322 (E_RNA) where: Base-Base interactions energy: -839.947 where: short stacking energy: -337.080 Base-Backbone interact. energy: -0.387 local terms energy: -354.065836 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -69.192 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -57.880 tors. eta vs tors. theta energy: -105.163 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1178.771463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.771463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.652963 (E_RNA) where: Base-Base interactions energy: -815.741 where: short stacking energy: -357.136 Base-Backbone interact. energy: -1.443 local terms energy: -364.469070 where: bonds (distance) C4'-P energy: -61.459 bonds (distance) P-C4' energy: -63.766 flat angles C4'-P-C4' energy: -77.779 flat angles P-C4'-P energy: -53.496 tors. eta vs tors. theta energy: -107.969 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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1073.774582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.774582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.310662 (E_RNA) where: Base-Base interactions energy: -741.658 where: short stacking energy: -319.690 Base-Backbone interact. energy: -0.606 local terms energy: -332.045849 where: bonds (distance) C4'-P energy: -61.682 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -74.131 flat angles P-C4'-P energy: -49.725 tors. eta vs tors. theta energy: -87.738 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1023.681079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.681079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.330933 (E_RNA) where: Base-Base interactions energy: -719.739 where: short stacking energy: -296.147 Base-Backbone interact. energy: -0.612 local terms energy: -304.980636 where: bonds (distance) C4'-P energy: -57.558 bonds (distance) P-C4' energy: -59.260 flat angles C4'-P-C4' energy: -71.340 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -77.594 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: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1028.766409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.766409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.845392 (E_RNA) where: Base-Base interactions energy: -714.671 where: short stacking energy: -286.659 Base-Backbone interact. energy: 0.979 local terms energy: -316.154063 where: bonds (distance) C4'-P energy: -65.217 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -67.569 flat angles P-C4'-P energy: -45.864 tors. eta vs tors. theta energy: -89.397 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -923.129962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.129962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.434733 (E_RNA) where: Base-Base interactions energy: -627.418 where: short stacking energy: -264.179 Base-Backbone interact. energy: 2.094 local terms energy: -300.110098 where: bonds (distance) C4'-P energy: -60.257 bonds (distance) P-C4' energy: -57.894 flat angles C4'-P-C4' energy: -68.705 flat angles P-C4'-P energy: -50.928 tors. eta vs tors. theta energy: -62.327 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: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1351.966117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.966117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.604413 (E_RNA) where: Base-Base interactions energy: -954.993 where: short stacking energy: -385.775 Base-Backbone interact. energy: -2.443 local terms energy: -395.168155 where: bonds (distance) C4'-P energy: -77.003 bonds (distance) P-C4' energy: -67.600 flat angles C4'-P-C4' energy: -80.722 flat angles P-C4'-P energy: -55.570 tors. eta vs tors. theta energy: -114.274 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1328.222611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.222611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.977106 (E_RNA) where: Base-Base interactions energy: -917.340 where: short stacking energy: -375.028 Base-Backbone interact. energy: -1.234 local terms energy: -410.403177 where: bonds (distance) C4'-P energy: -75.006 bonds (distance) P-C4' energy: -78.576 flat angles C4'-P-C4' energy: -82.048 flat angles P-C4'-P energy: -59.545 tors. eta vs tors. theta energy: -115.228 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1236.301916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.301916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.483532 (E_RNA) where: Base-Base interactions energy: -858.865 where: short stacking energy: -370.955 Base-Backbone interact. energy: -1.414 local terms energy: -377.204911 where: bonds (distance) C4'-P energy: -64.587 bonds (distance) P-C4' energy: -72.486 flat angles C4'-P-C4' energy: -78.390 flat angles P-C4'-P energy: -50.475 tors. eta vs tors. theta energy: -111.267 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: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1226.268870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.268870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.995941 (E_RNA) where: Base-Base interactions energy: -866.649 where: short stacking energy: -359.717 Base-Backbone interact. energy: 0.767 local terms energy: -361.113693 where: bonds (distance) C4'-P energy: -66.456 bonds (distance) P-C4' energy: -66.096 flat angles C4'-P-C4' energy: -72.392 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -111.389 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1205.018494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.018494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.618699 (E_RNA) where: Base-Base interactions energy: -848.723 where: short stacking energy: -343.833 Base-Backbone interact. energy: -1.980 local terms energy: -355.915848 where: bonds (distance) C4'-P energy: -64.609 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -77.769 flat angles P-C4'-P energy: -55.278 tors. eta vs tors. theta energy: -101.160 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: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1164.437935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.437935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.388393 (E_RNA) where: Base-Base interactions energy: -818.874 where: short stacking energy: -347.698 Base-Backbone interact. energy: -0.794 local terms energy: -345.720097 where: bonds (distance) C4'-P energy: -58.244 bonds (distance) P-C4' energy: -63.016 flat angles C4'-P-C4' energy: -77.877 flat angles P-C4'-P energy: -50.510 tors. eta vs tors. theta energy: -96.074 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1083.747321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.747321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.221180 (E_RNA) where: Base-Base interactions energy: -751.536 where: short stacking energy: -290.722 Base-Backbone interact. energy: -1.308 local terms energy: -332.376886 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -69.182 flat angles C4'-P-C4' energy: -70.550 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -93.143 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: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1024.527955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.527955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.728675 (E_RNA) where: Base-Base interactions energy: -712.056 where: short stacking energy: -299.732 Base-Backbone interact. energy: 2.941 local terms energy: -316.613771 where: bonds (distance) C4'-P energy: -61.103 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -66.758 flat angles P-C4'-P energy: -41.996 tors. eta vs tors. theta energy: -89.977 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: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1021.555203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.555203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.265986 (E_RNA) where: Base-Base interactions energy: -712.114 where: short stacking energy: -297.306 Base-Backbone interact. energy: -0.389 local terms energy: -309.762804 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -67.103 flat angles P-C4'-P energy: -47.790 tors. eta vs tors. theta energy: -92.908 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: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -868.820966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.820966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.392346 (E_RNA) where: Base-Base interactions energy: -595.153 where: short stacking energy: -250.722 Base-Backbone interact. energy: -0.749 local terms energy: -279.490862 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -62.009 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -68.592 Dist. restrs. and SS energy: 6.571 (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: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1349.258987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.258987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.055925 (E_RNA) where: Base-Base interactions energy: -952.305 where: short stacking energy: -376.594 Base-Backbone interact. energy: 1.122 local terms energy: -398.872531 where: bonds (distance) C4'-P energy: -66.627 bonds (distance) P-C4' energy: -67.295 flat angles C4'-P-C4' energy: -82.992 flat angles P-C4'-P energy: -63.522 tors. eta vs tors. theta energy: -118.437 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1332.862229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.862229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.145599 (E_RNA) where: Base-Base interactions energy: -964.314 where: short stacking energy: -375.143 Base-Backbone interact. energy: 2.973 local terms energy: -372.803986 where: bonds (distance) C4'-P energy: -64.075 bonds (distance) P-C4' energy: -63.217 flat angles C4'-P-C4' energy: -77.671 flat angles P-C4'-P energy: -50.016 tors. eta vs tors. theta energy: -117.825 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: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1248.883563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.883563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.133126 (E_RNA) where: Base-Base interactions energy: -880.463 where: short stacking energy: -342.568 Base-Backbone interact. energy: -1.557 local terms energy: -368.113223 where: bonds (distance) C4'-P energy: -60.954 bonds (distance) P-C4' energy: -74.952 flat angles C4'-P-C4' energy: -86.355 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -101.699 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1241.885060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.885060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.119759 (E_RNA) where: Base-Base interactions energy: -863.454 where: short stacking energy: -339.567 Base-Backbone interact. energy: -2.368 local terms energy: -376.298426 where: bonds (distance) C4'-P energy: -72.040 bonds (distance) P-C4' energy: -65.520 flat angles C4'-P-C4' energy: -82.844 flat angles P-C4'-P energy: -55.085 tors. eta vs tors. theta energy: -100.810 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1206.723545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.723545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.175023 (E_RNA) where: Base-Base interactions energy: -860.875 where: short stacking energy: -378.118 Base-Backbone interact. energy: -0.625 local terms energy: -347.674410 where: bonds (distance) C4'-P energy: -63.981 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -71.371 flat angles P-C4'-P energy: -47.598 tors. eta vs tors. theta energy: -109.179 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: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1177.771866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.771866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.023807 (E_RNA) where: Base-Base interactions energy: -823.675 where: short stacking energy: -353.896 Base-Backbone interact. energy: 1.260 local terms energy: -356.609727 where: bonds (distance) C4'-P energy: -64.079 bonds (distance) P-C4' energy: -70.043 flat angles C4'-P-C4' energy: -75.658 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -104.385 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1100.269463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.269463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.122039 (E_RNA) where: Base-Base interactions energy: -748.983 where: short stacking energy: -319.525 Base-Backbone interact. energy: 1.810 local terms energy: -353.948943 where: bonds (distance) C4'-P energy: -72.024 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -77.633 flat angles P-C4'-P energy: -48.602 tors. eta vs tors. theta energy: -97.332 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: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1057.816921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.816921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.606116 (E_RNA) where: Base-Base interactions energy: -724.309 where: short stacking energy: -314.690 Base-Backbone interact. energy: -1.495 local terms energy: -332.802363 where: bonds (distance) C4'-P energy: -61.806 bonds (distance) P-C4' energy: -66.961 flat angles C4'-P-C4' energy: -68.870 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -91.919 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1006.185499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.185499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.334855 (E_RNA) where: Base-Base interactions energy: -683.428 where: short stacking energy: -324.034 Base-Backbone interact. energy: -1.020 local terms energy: -325.887280 where: bonds (distance) C4'-P energy: -55.303 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -71.475 flat angles P-C4'-P energy: -48.537 tors. eta vs tors. theta energy: -96.620 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -919.720742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.720742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.216596 (E_RNA) where: Base-Base interactions energy: -651.078 where: short stacking energy: -273.564 Base-Backbone interact. energy: 2.222 local terms energy: -272.360977 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -76.087 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1329.795175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.795175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.162674 (E_RNA) where: Base-Base interactions energy: -940.923 where: short stacking energy: -387.261 Base-Backbone interact. energy: -1.382 local terms energy: -387.856965 where: bonds (distance) C4'-P energy: -69.551 bonds (distance) P-C4' energy: -64.830 flat angles C4'-P-C4' energy: -83.159 flat angles P-C4'-P energy: -58.065 tors. eta vs tors. theta energy: -112.253 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1319.554127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.554127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.330589 (E_RNA) where: Base-Base interactions energy: -924.229 where: short stacking energy: -367.501 Base-Backbone interact. energy: -3.318 local terms energy: -392.783486 where: bonds (distance) C4'-P energy: -78.797 bonds (distance) P-C4' energy: -68.287 flat angles C4'-P-C4' energy: -78.070 flat angles P-C4'-P energy: -54.157 tors. eta vs tors. theta energy: -113.474 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: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1264.973018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.973018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.818312 (E_RNA) where: Base-Base interactions energy: -881.438 where: short stacking energy: -354.552 Base-Backbone interact. energy: -0.282 local terms energy: -384.098691 where: bonds (distance) C4'-P energy: -70.833 bonds (distance) P-C4' energy: -72.821 flat angles C4'-P-C4' energy: -81.846 flat angles P-C4'-P energy: -51.971 tors. eta vs tors. theta energy: -106.628 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1187.479704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.479704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.526513 (E_RNA) where: Base-Base interactions energy: -838.384 where: short stacking energy: -344.021 Base-Backbone interact. energy: 1.142 local terms energy: -351.283866 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -66.002 flat angles C4'-P-C4' energy: -79.166 flat angles P-C4'-P energy: -53.990 tors. eta vs tors. theta energy: -104.616 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1213.719501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.719501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.426466 (E_RNA) where: Base-Base interactions energy: -831.130 where: short stacking energy: -336.741 Base-Backbone interact. energy: -1.472 local terms energy: -381.824264 where: bonds (distance) C4'-P energy: -65.300 bonds (distance) P-C4' energy: -65.273 flat angles C4'-P-C4' energy: -84.660 flat angles P-C4'-P energy: -57.368 tors. eta vs tors. theta energy: -109.223 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1184.710586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.710586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.590801 (E_RNA) where: Base-Base interactions energy: -832.610 where: short stacking energy: -332.533 Base-Backbone interact. energy: -0.610 local terms energy: -352.370558 where: bonds (distance) C4'-P energy: -70.352 bonds (distance) P-C4' energy: -55.669 flat angles C4'-P-C4' energy: -77.298 flat angles P-C4'-P energy: -46.463 tors. eta vs tors. theta energy: -102.589 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: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1104.679604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.679604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.711822 (E_RNA) where: Base-Base interactions energy: -779.334 where: short stacking energy: -328.800 Base-Backbone interact. energy: 2.687 local terms energy: -329.064933 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -71.095 flat angles P-C4'-P energy: -44.324 tors. eta vs tors. theta energy: -99.495 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: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1040.386982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.386982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.836878 (E_RNA) where: Base-Base interactions energy: -721.213 where: short stacking energy: -311.668 Base-Backbone interact. energy: -0.310 local terms energy: -321.313765 where: bonds (distance) C4'-P energy: -61.212 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -68.724 flat angles P-C4'-P energy: -44.329 tors. eta vs tors. theta energy: -91.542 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: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -945.513934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.513934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.528510 (E_RNA) where: Base-Base interactions energy: -656.991 where: short stacking energy: -257.484 Base-Backbone interact. energy: -0.666 local terms energy: -291.871256 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -63.728 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -80.381 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -955.464677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.464677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.831193 (E_RNA) where: Base-Base interactions energy: -674.986 where: short stacking energy: -284.068 Base-Backbone interact. energy: -1.772 local terms energy: -280.072925 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -65.355 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -76.992 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: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1341.060240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.060240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.104629 (E_RNA) where: Base-Base interactions energy: -955.069 where: short stacking energy: -388.849 Base-Backbone interact. energy: 0.271 local terms energy: -391.306877 where: bonds (distance) C4'-P energy: -73.168 bonds (distance) P-C4' energy: -67.166 flat angles C4'-P-C4' energy: -77.834 flat angles P-C4'-P energy: -54.532 tors. eta vs tors. theta energy: -118.607 Dist. restrs. and SS energy: 5.044 (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: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1322.120575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.120575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.441081 (E_RNA) where: Base-Base interactions energy: -943.202 where: short stacking energy: -378.655 Base-Backbone interact. energy: -2.215 local terms energy: -378.024317 where: bonds (distance) C4'-P energy: -54.432 bonds (distance) P-C4' energy: -75.781 flat angles C4'-P-C4' energy: -80.566 flat angles P-C4'-P energy: -56.087 tors. eta vs tors. theta energy: -111.159 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: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1265.253339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.253339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.450654 (E_RNA) where: Base-Base interactions energy: -891.507 where: short stacking energy: -363.998 Base-Backbone interact. energy: -0.925 local terms energy: -374.018145 where: bonds (distance) C4'-P energy: -72.278 bonds (distance) P-C4' energy: -71.214 flat angles C4'-P-C4' energy: -69.979 flat angles P-C4'-P energy: -54.568 tors. eta vs tors. theta energy: -105.979 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: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1244.557559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.557559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.160384 (E_RNA) where: Base-Base interactions energy: -859.561 where: short stacking energy: -367.332 Base-Backbone interact. energy: 0.762 local terms energy: -386.361020 where: bonds (distance) C4'-P energy: -67.194 bonds (distance) P-C4' energy: -76.706 flat angles C4'-P-C4' energy: -76.487 flat angles P-C4'-P energy: -54.300 tors. eta vs tors. theta energy: -111.674 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: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1181.979042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.979042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.271340 (E_RNA) where: Base-Base interactions energy: -827.294 where: short stacking energy: -344.258 Base-Backbone interact. energy: -1.364 local terms energy: -354.613270 where: bonds (distance) C4'-P energy: -61.352 bonds (distance) P-C4' energy: -67.007 flat angles C4'-P-C4' energy: -73.260 flat angles P-C4'-P energy: -57.562 tors. eta vs tors. theta energy: -95.433 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: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1175.631881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.631881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.157287 (E_RNA) where: Base-Base interactions energy: -805.334 where: short stacking energy: -327.968 Base-Backbone interact. energy: -0.079 local terms energy: -370.744710 where: bonds (distance) C4'-P energy: -64.897 bonds (distance) P-C4' energy: -69.740 flat angles C4'-P-C4' energy: -77.640 flat angles P-C4'-P energy: -55.297 tors. eta vs tors. theta energy: -103.172 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1102.473432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.473432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.237490 (E_RNA) where: Base-Base interactions energy: -764.785 where: short stacking energy: -344.573 Base-Backbone interact. energy: -2.043 local terms energy: -336.409602 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -72.438 flat angles C4'-P-C4' energy: -68.107 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -103.320 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: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1080.462575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.462575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.296691 (E_RNA) where: Base-Base interactions energy: -751.514 where: short stacking energy: -316.219 Base-Backbone interact. energy: 1.532 local terms energy: -332.314891 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -73.019 flat angles P-C4'-P energy: -51.420 tors. eta vs tors. theta energy: -102.642 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: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -948.012353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.012353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.886605 (E_RNA) where: Base-Base interactions energy: -666.117 where: short stacking energy: -271.799 Base-Backbone interact. energy: -0.848 local terms energy: -281.922202 where: bonds (distance) C4'-P energy: -55.295 bonds (distance) P-C4' energy: -64.922 flat angles C4'-P-C4' energy: -63.821 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -71.837 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -944.614623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.614623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.548831 (E_RNA) where: Base-Base interactions energy: -661.143 where: short stacking energy: -281.402 Base-Backbone interact. energy: 9.836 local terms energy: -294.242064 where: bonds (distance) C4'-P energy: -64.354 bonds (distance) P-C4' energy: -58.771 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -45.853 tors. eta vs tors. theta energy: -69.438 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1335.516317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.516317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.893745 (E_RNA) where: Base-Base interactions energy: -957.518 where: short stacking energy: -374.364 Base-Backbone interact. energy: -2.574 local terms energy: -375.802194 where: bonds (distance) C4'-P energy: -69.387 bonds (distance) P-C4' energy: -78.600 flat angles C4'-P-C4' energy: -83.119 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -105.037 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1326.649445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.649445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.171504 (E_RNA) where: Base-Base interactions energy: -937.973 where: short stacking energy: -389.281 Base-Backbone interact. energy: -0.005 local terms energy: -389.193366 where: bonds (distance) C4'-P energy: -72.515 bonds (distance) P-C4' energy: -74.041 flat angles C4'-P-C4' energy: -76.098 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -116.340 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1264.278997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.278997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.903427 (E_RNA) where: Base-Base interactions energy: -893.423 where: short stacking energy: -379.613 Base-Backbone interact. energy: -2.710 local terms energy: -368.770459 where: bonds (distance) C4'-P energy: -60.207 bonds (distance) P-C4' energy: -69.237 flat angles C4'-P-C4' energy: -77.903 flat angles P-C4'-P energy: -55.113 tors. eta vs tors. theta energy: -106.310 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1238.271533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.271533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.314306 (E_RNA) where: Base-Base interactions energy: -871.876 where: short stacking energy: -358.958 Base-Backbone interact. energy: -0.492 local terms energy: -367.946020 where: bonds (distance) C4'-P energy: -62.590 bonds (distance) P-C4' energy: -66.754 flat angles C4'-P-C4' energy: -73.956 flat angles P-C4'-P energy: -50.559 tors. eta vs tors. theta energy: -114.088 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1185.553938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.553938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.954492 (E_RNA) where: Base-Base interactions energy: -830.252 where: short stacking energy: -355.440 Base-Backbone interact. energy: -1.819 local terms energy: -353.884346 where: bonds (distance) C4'-P energy: -71.485 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -79.087 flat angles P-C4'-P energy: -49.155 tors. eta vs tors. theta energy: -104.596 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: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1135.906003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.906003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.961731 (E_RNA) where: Base-Base interactions energy: -795.413 where: short stacking energy: -312.601 Base-Backbone interact. energy: -3.330 local terms energy: -338.219315 where: bonds (distance) C4'-P energy: -57.744 bonds (distance) P-C4' energy: -71.555 flat angles C4'-P-C4' energy: -72.385 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -100.431 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1098.062799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.062799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.191918 (E_RNA) where: Base-Base interactions energy: -772.903 where: short stacking energy: -322.410 Base-Backbone interact. energy: 1.436 local terms energy: -327.724542 where: bonds (distance) C4'-P energy: -55.547 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -70.253 flat angles P-C4'-P energy: -53.905 tors. eta vs tors. theta energy: -92.029 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: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1079.668895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.668895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.632379 (E_RNA) where: Base-Base interactions energy: -741.341 where: short stacking energy: -324.415 Base-Backbone interact. energy: -1.073 local terms energy: -339.218391 where: bonds (distance) C4'-P energy: -63.885 bonds (distance) P-C4' energy: -61.970 flat angles C4'-P-C4' energy: -72.343 flat angles P-C4'-P energy: -46.760 tors. eta vs tors. theta energy: -94.261 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -990.652978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.652978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.223912 (E_RNA) where: Base-Base interactions energy: -695.254 where: short stacking energy: -290.838 Base-Backbone interact. energy: -1.531 local terms energy: -294.438433 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -52.491 tors. eta vs tors. theta energy: -80.322 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: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -906.675485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.675485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.877470 (E_RNA) where: Base-Base interactions energy: -628.416 where: short stacking energy: -254.739 Base-Backbone interact. energy: -1.499 local terms energy: -277.962818 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -71.806 flat angles C4'-P-C4' energy: -60.895 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -59.656 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: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1327.860725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.860725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.648353 (E_RNA) where: Base-Base interactions energy: -939.201 where: short stacking energy: -370.433 Base-Backbone interact. energy: -2.102 local terms energy: -387.345158 where: bonds (distance) C4'-P energy: -72.074 bonds (distance) P-C4' energy: -70.017 flat angles C4'-P-C4' energy: -79.409 flat angles P-C4'-P energy: -58.587 tors. eta vs tors. theta energy: -107.257 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1312.266752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.266752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.970392 (E_RNA) where: Base-Base interactions energy: -941.473 where: short stacking energy: -377.233 Base-Backbone interact. energy: 0.430 local terms energy: -371.928100 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -83.309 flat angles P-C4'-P energy: -55.372 tors. eta vs tors. theta energy: -113.338 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1261.206929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.206929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.982545 (E_RNA) where: Base-Base interactions energy: -874.411 where: short stacking energy: -382.826 Base-Backbone interact. energy: 0.117 local terms energy: -387.688111 where: bonds (distance) C4'-P energy: -66.332 bonds (distance) P-C4' energy: -66.838 flat angles C4'-P-C4' energy: -85.320 flat angles P-C4'-P energy: -50.866 tors. eta vs tors. theta energy: -118.332 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: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1236.133174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.133174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.132075 (E_RNA) where: Base-Base interactions energy: -886.400 where: short stacking energy: -371.218 Base-Backbone interact. energy: -1.206 local terms energy: -351.526400 where: bonds (distance) C4'-P energy: -70.893 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -72.663 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -113.452 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1199.198603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.198603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.098361 (E_RNA) where: Base-Base interactions energy: -857.965 where: short stacking energy: -361.812 Base-Backbone interact. energy: -0.131 local terms energy: -342.002347 where: bonds (distance) C4'-P energy: -59.403 bonds (distance) P-C4' energy: -63.130 flat angles C4'-P-C4' energy: -76.718 flat angles P-C4'-P energy: -39.009 tors. eta vs tors. theta energy: -103.742 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1155.813868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.813868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.372436 (E_RNA) where: Base-Base interactions energy: -820.206 where: short stacking energy: -343.112 Base-Backbone interact. energy: -2.746 local terms energy: -334.420762 where: bonds (distance) C4'-P energy: -60.098 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -65.492 flat angles P-C4'-P energy: -52.524 tors. eta vs tors. theta energy: -103.113 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: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1056.357365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.357365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.187676 (E_RNA) where: Base-Base interactions energy: -720.383 where: short stacking energy: -307.479 Base-Backbone interact. energy: -0.261 local terms energy: -336.543800 where: bonds (distance) C4'-P energy: -62.304 bonds (distance) P-C4' energy: -70.277 flat angles C4'-P-C4' energy: -65.576 flat angles P-C4'-P energy: -53.080 tors. eta vs tors. theta energy: -85.306 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1050.240694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.240694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.614141 (E_RNA) where: Base-Base interactions energy: -722.996 where: short stacking energy: -311.262 Base-Backbone interact. energy: 1.180 local terms energy: -329.798717 where: bonds (distance) C4'-P energy: -72.794 bonds (distance) P-C4' energy: -58.048 flat angles C4'-P-C4' energy: -61.282 flat angles P-C4'-P energy: -46.436 tors. eta vs tors. theta energy: -91.238 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: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1006.672016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.672016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.786788 (E_RNA) where: Base-Base interactions energy: -731.719 where: short stacking energy: -295.976 Base-Backbone interact. energy: -0.790 local terms energy: -275.277513 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -69.406 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -70.799 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: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -952.804801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.804801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.927218 (E_RNA) where: Base-Base interactions energy: -639.312 where: short stacking energy: -269.635 Base-Backbone interact. energy: -1.714 local terms energy: -313.901391 where: bonds (distance) C4'-P energy: -62.357 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -67.291 flat angles P-C4'-P energy: -53.323 tors. eta vs tors. theta energy: -74.139 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: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1325.333701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.333701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.555548 (E_RNA) where: Base-Base interactions energy: -948.566 where: short stacking energy: -378.855 Base-Backbone interact. energy: -2.019 local terms energy: -375.970852 where: bonds (distance) C4'-P energy: -67.202 bonds (distance) P-C4' energy: -58.824 flat angles C4'-P-C4' energy: -77.358 flat angles P-C4'-P energy: -55.253 tors. eta vs tors. theta energy: -117.334 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: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1331.042630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.042630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.385910 (E_RNA) where: Base-Base interactions energy: -948.786 where: short stacking energy: -381.210 Base-Backbone interact. energy: -2.297 local terms energy: -380.302887 where: bonds (distance) C4'-P energy: -70.727 bonds (distance) P-C4' energy: -64.877 flat angles C4'-P-C4' energy: -76.868 flat angles P-C4'-P energy: -49.176 tors. eta vs tors. theta energy: -118.654 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1244.850020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.850020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.288707 (E_RNA) where: Base-Base interactions energy: -856.935 where: short stacking energy: -358.026 Base-Backbone interact. energy: -0.365 local terms energy: -388.988659 where: bonds (distance) C4'-P energy: -75.345 bonds (distance) P-C4' energy: -70.340 flat angles C4'-P-C4' energy: -79.573 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -115.428 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: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1251.309964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.309964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.222461 (E_RNA) where: Base-Base interactions energy: -874.553 where: short stacking energy: -367.899 Base-Backbone interact. energy: -1.891 local terms energy: -375.778457 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -66.833 flat angles C4'-P-C4' energy: -83.883 flat angles P-C4'-P energy: -56.176 tors. eta vs tors. theta energy: -110.699 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1162.734472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.734472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.763890 (E_RNA) where: Base-Base interactions energy: -823.397 where: short stacking energy: -334.298 Base-Backbone interact. energy: -1.524 local terms energy: -338.842983 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -66.231 flat angles C4'-P-C4' energy: -66.455 flat angles P-C4'-P energy: -51.711 tors. eta vs tors. theta energy: -97.776 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: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1183.245103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.245103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.859497 (E_RNA) where: Base-Base interactions energy: -834.014 where: short stacking energy: -348.283 Base-Backbone interact. energy: 2.847 local terms energy: -352.692457 where: bonds (distance) C4'-P energy: -57.558 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -75.477 flat angles P-C4'-P energy: -48.060 tors. eta vs tors. theta energy: -114.884 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1070.218338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.218338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.256091 (E_RNA) where: Base-Base interactions energy: -735.698 where: short stacking energy: -315.241 Base-Backbone interact. energy: -0.656 local terms energy: -334.901813 where: bonds (distance) C4'-P energy: -58.449 bonds (distance) P-C4' energy: -61.212 flat angles C4'-P-C4' energy: -82.500 flat angles P-C4'-P energy: -45.166 tors. eta vs tors. theta energy: -87.575 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1074.127509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.127509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.883615 (E_RNA) where: Base-Base interactions energy: -751.030 where: short stacking energy: -331.788 Base-Backbone interact. energy: 0.095 local terms energy: -323.948734 where: bonds (distance) C4'-P energy: -58.347 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -70.148 flat angles P-C4'-P energy: -41.987 tors. eta vs tors. theta energy: -97.670 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: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -985.694369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.694369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.631018 (E_RNA) where: Base-Base interactions energy: -697.691 where: short stacking energy: -289.708 Base-Backbone interact. energy: 0.669 local terms energy: -289.609650 where: bonds (distance) C4'-P energy: -61.241 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -44.472 tors. eta vs tors. theta energy: -76.376 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: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -923.179519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.179519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.073051 (E_RNA) where: Base-Base interactions energy: -651.234 where: short stacking energy: -275.709 Base-Backbone interact. energy: 0.817 local terms energy: -273.655514 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -60.248 flat angles C4'-P-C4' energy: -65.144 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -69.615 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1338.954201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.954201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.243590 (E_RNA) where: Base-Base interactions energy: -944.629 where: short stacking energy: -380.049 Base-Backbone interact. energy: -1.643 local terms energy: -392.970975 where: bonds (distance) C4'-P energy: -72.489 bonds (distance) P-C4' energy: -65.829 flat angles C4'-P-C4' energy: -86.083 flat angles P-C4'-P energy: -55.636 tors. eta vs tors. theta energy: -112.934 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1327.162080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.162080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.533195 (E_RNA) where: Base-Base interactions energy: -927.786 where: short stacking energy: -371.017 Base-Backbone interact. energy: -4.006 local terms energy: -396.741860 where: bonds (distance) C4'-P energy: -79.639 bonds (distance) P-C4' energy: -73.062 flat angles C4'-P-C4' energy: -79.122 flat angles P-C4'-P energy: -56.566 tors. eta vs tors. theta energy: -108.353 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1250.256423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.256423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.233788 (E_RNA) where: Base-Base interactions energy: -856.074 where: short stacking energy: -368.974 Base-Backbone interact. energy: -0.376 local terms energy: -394.784201 where: bonds (distance) C4'-P energy: -71.269 bonds (distance) P-C4' energy: -67.277 flat angles C4'-P-C4' energy: -79.523 flat angles P-C4'-P energy: -62.345 tors. eta vs tors. theta energy: -114.370 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: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1227.751707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.751707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.132820 (E_RNA) where: Base-Base interactions energy: -862.981 where: short stacking energy: -360.510 Base-Backbone interact. energy: 1.967 local terms energy: -368.117983 where: bonds (distance) C4'-P energy: -66.061 bonds (distance) P-C4' energy: -63.851 flat angles C4'-P-C4' energy: -75.944 flat angles P-C4'-P energy: -47.856 tors. eta vs tors. theta energy: -114.406 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1172.787064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.787064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.673077 (E_RNA) where: Base-Base interactions energy: -809.580 where: short stacking energy: -324.496 Base-Backbone interact. energy: -1.209 local terms energy: -363.884173 where: bonds (distance) C4'-P energy: -65.031 bonds (distance) P-C4' energy: -65.382 flat angles C4'-P-C4' energy: -70.954 flat angles P-C4'-P energy: -53.072 tors. eta vs tors. theta energy: -109.445 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1187.788668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.788668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.512516 (E_RNA) where: Base-Base interactions energy: -831.548 where: short stacking energy: -352.812 Base-Backbone interact. energy: -1.301 local terms energy: -357.663963 where: bonds (distance) C4'-P energy: -64.659 bonds (distance) P-C4' energy: -61.683 flat angles C4'-P-C4' energy: -71.812 flat angles P-C4'-P energy: -52.245 tors. eta vs tors. theta energy: -107.265 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: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1094.093359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.093359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.341220 (E_RNA) where: Base-Base interactions energy: -750.210 where: short stacking energy: -319.523 Base-Backbone interact. energy: 1.747 local terms energy: -346.878276 where: bonds (distance) C4'-P energy: -58.487 bonds (distance) P-C4' energy: -67.762 flat angles C4'-P-C4' energy: -69.660 flat angles P-C4'-P energy: -52.512 tors. eta vs tors. theta energy: -98.457 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1076.090249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.090249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.477845 (E_RNA) where: Base-Base interactions energy: -752.751 where: short stacking energy: -326.344 Base-Backbone interact. energy: 1.194 local terms energy: -325.921649 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -60.162 flat angles C4'-P-C4' energy: -76.350 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -92.931 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: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1005.321956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.321956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.005480 (E_RNA) where: Base-Base interactions energy: -710.548 where: short stacking energy: -280.982 Base-Backbone interact. energy: -0.964 local terms energy: -294.493013 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -67.885 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -78.368 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: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -948.938893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.938893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.924711 (E_RNA) where: Base-Base interactions energy: -653.729 where: short stacking energy: -269.514 Base-Backbone interact. energy: 2.256 local terms energy: -299.451997 where: bonds (distance) C4'-P energy: -62.950 bonds (distance) P-C4' energy: -63.011 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -70.877 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: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1343.571038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.571038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.445206 (E_RNA) where: Base-Base interactions energy: -952.693 where: short stacking energy: -392.435 Base-Backbone interact. energy: -1.531 local terms energy: -390.222088 where: bonds (distance) C4'-P energy: -70.031 bonds (distance) P-C4' energy: -73.262 flat angles C4'-P-C4' energy: -79.292 flat angles P-C4'-P energy: -53.400 tors. eta vs tors. theta energy: -114.236 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1321.038845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.038845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.009124 (E_RNA) where: Base-Base interactions energy: -925.196 where: short stacking energy: -375.713 Base-Backbone interact. energy: -3.338 local terms energy: -393.475760 where: bonds (distance) C4'-P energy: -67.968 bonds (distance) P-C4' energy: -69.589 flat angles C4'-P-C4' energy: -81.092 flat angles P-C4'-P energy: -58.912 tors. eta vs tors. theta energy: -115.915 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1263.344648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.344648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.211383 (E_RNA) where: Base-Base interactions energy: -875.925 where: short stacking energy: -372.943 Base-Backbone interact. energy: -0.459 local terms energy: -387.827410 where: bonds (distance) C4'-P energy: -76.901 bonds (distance) P-C4' energy: -61.556 flat angles C4'-P-C4' energy: -81.106 flat angles P-C4'-P energy: -52.498 tors. eta vs tors. theta energy: -115.767 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1250.486337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.486337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.738365 (E_RNA) where: Base-Base interactions energy: -872.917 where: short stacking energy: -380.058 Base-Backbone interact. energy: -0.442 local terms energy: -377.379652 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -71.649 flat angles C4'-P-C4' energy: -80.692 flat angles P-C4'-P energy: -60.359 tors. eta vs tors. theta energy: -110.473 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1196.606278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.606278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.967958 (E_RNA) where: Base-Base interactions energy: -830.797 where: short stacking energy: -358.321 Base-Backbone interact. energy: -0.156 local terms energy: -366.014939 where: bonds (distance) C4'-P energy: -62.007 bonds (distance) P-C4' energy: -60.486 flat angles C4'-P-C4' energy: -75.683 flat angles P-C4'-P energy: -56.695 tors. eta vs tors. theta energy: -111.143 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: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1127.894831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.894831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.283414 (E_RNA) where: Base-Base interactions energy: -796.228 where: short stacking energy: -323.768 Base-Backbone interact. energy: 4.816 local terms energy: -336.871048 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -60.941 flat angles C4'-P-C4' energy: -69.233 flat angles P-C4'-P energy: -52.095 tors. eta vs tors. theta energy: -96.567 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1133.641697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.641697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.844896 (E_RNA) where: Base-Base interactions energy: -778.787 where: short stacking energy: -329.713 Base-Backbone interact. energy: 0.635 local terms energy: -356.692724 where: bonds (distance) C4'-P energy: -63.599 bonds (distance) P-C4' energy: -73.930 flat angles C4'-P-C4' energy: -80.964 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -100.556 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: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1062.283396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.283396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.141698 (E_RNA) where: Base-Base interactions energy: -750.613 where: short stacking energy: -324.485 Base-Backbone interact. energy: 1.075 local terms energy: -313.604075 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -65.881 flat angles P-C4'-P energy: -49.871 tors. eta vs tors. theta energy: -94.057 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1001.806349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.806349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.016434 (E_RNA) where: Base-Base interactions energy: -692.053 where: short stacking energy: -297.574 Base-Backbone interact. energy: -2.961 local terms energy: -308.002013 where: bonds (distance) C4'-P energy: -60.428 bonds (distance) P-C4' energy: -63.266 flat angles C4'-P-C4' energy: -63.573 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -85.707 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -974.407995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.407995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.953870 (E_RNA) where: Base-Base interactions energy: -691.256 where: short stacking energy: -271.661 Base-Backbone interact. energy: -0.738 local terms energy: -284.960055 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -68.303 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -76.556 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1338.945430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.945430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.958038 (E_RNA) where: Base-Base interactions energy: -931.428 where: short stacking energy: -373.647 Base-Backbone interact. energy: -1.422 local terms energy: -407.107902 where: bonds (distance) C4'-P energy: -75.029 bonds (distance) P-C4' energy: -73.778 flat angles C4'-P-C4' energy: -86.471 flat angles P-C4'-P energy: -52.931 tors. eta vs tors. theta energy: -118.900 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: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1300.711513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.711513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.757528 (E_RNA) where: Base-Base interactions energy: -917.234 where: short stacking energy: -381.104 Base-Backbone interact. energy: -1.933 local terms energy: -382.589917 where: bonds (distance) C4'-P energy: -61.350 bonds (distance) P-C4' energy: -69.424 flat angles C4'-P-C4' energy: -76.930 flat angles P-C4'-P energy: -55.631 tors. eta vs tors. theta energy: -119.256 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: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1239.578718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.578718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.096145 (E_RNA) where: Base-Base interactions energy: -869.955 where: short stacking energy: -351.118 Base-Backbone interact. energy: 0.064 local terms energy: -371.204779 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -79.909 flat angles C4'-P-C4' energy: -76.298 flat angles P-C4'-P energy: -51.654 tors. eta vs tors. theta energy: -106.373 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: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1211.340743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.340743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.956907 (E_RNA) where: Base-Base interactions energy: -852.650 where: short stacking energy: -359.237 Base-Backbone interact. energy: -1.756 local terms energy: -357.550758 where: bonds (distance) C4'-P energy: -68.815 bonds (distance) P-C4' energy: -62.346 flat angles C4'-P-C4' energy: -73.660 flat angles P-C4'-P energy: -48.747 tors. eta vs tors. theta energy: -103.983 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1187.980477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.980477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.073800 (E_RNA) where: Base-Base interactions energy: -822.472 where: short stacking energy: -346.072 Base-Backbone interact. energy: -1.380 local terms energy: -365.221330 where: bonds (distance) C4'-P energy: -68.533 bonds (distance) P-C4' energy: -72.947 flat angles C4'-P-C4' energy: -71.293 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -113.213 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: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1135.889373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.889373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.198366 (E_RNA) where: Base-Base interactions energy: -782.745 where: short stacking energy: -333.541 Base-Backbone interact. energy: -0.292 local terms energy: -353.160657 where: bonds (distance) C4'-P energy: -70.387 bonds (distance) P-C4' energy: -65.212 flat angles C4'-P-C4' energy: -73.396 flat angles P-C4'-P energy: -49.716 tors. eta vs tors. theta energy: -94.450 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1084.399781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.399781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.062050 (E_RNA) where: Base-Base interactions energy: -760.443 where: short stacking energy: -324.116 Base-Backbone interact. energy: -1.623 local terms energy: -322.996440 where: bonds (distance) C4'-P energy: -58.751 bonds (distance) P-C4' energy: -58.862 flat angles C4'-P-C4' energy: -67.662 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -94.947 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: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1082.712116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.712116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.085837 (E_RNA) where: Base-Base interactions energy: -757.168 where: short stacking energy: -317.641 Base-Backbone interact. energy: -0.654 local terms energy: -326.264038 where: bonds (distance) C4'-P energy: -55.105 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -74.241 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -95.832 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1006.212249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.212249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.824920 (E_RNA) where: Base-Base interactions energy: -714.408 where: short stacking energy: -287.241 Base-Backbone interact. energy: -0.403 local terms energy: -293.014235 where: bonds (distance) C4'-P energy: -61.457 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -49.283 tors. eta vs tors. theta energy: -78.501 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -969.781164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.781164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.732880 (E_RNA) where: Base-Base interactions energy: -676.451 where: short stacking energy: -276.575 Base-Backbone interact. energy: 0.384 local terms energy: -294.665470 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -77.585 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -68.920 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: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1350.017351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.017351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.887903 (E_RNA) where: Base-Base interactions energy: -959.972 where: short stacking energy: -387.818 Base-Backbone interact. energy: -1.548 local terms energy: -389.368722 where: bonds (distance) C4'-P energy: -61.250 bonds (distance) P-C4' energy: -72.640 flat angles C4'-P-C4' energy: -78.716 flat angles P-C4'-P energy: -57.672 tors. eta vs tors. theta energy: -119.091 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1328.162564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.162564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.314912 (E_RNA) where: Base-Base interactions energy: -940.036 where: short stacking energy: -369.340 Base-Backbone interact. energy: -3.217 local terms energy: -385.062151 where: bonds (distance) C4'-P energy: -69.904 bonds (distance) P-C4' energy: -68.237 flat angles C4'-P-C4' energy: -86.484 flat angles P-C4'-P energy: -49.800 tors. eta vs tors. theta energy: -110.638 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1265.993412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.993412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.762753 (E_RNA) where: Base-Base interactions energy: -884.707 where: short stacking energy: -374.409 Base-Backbone interact. energy: -0.549 local terms energy: -381.506802 where: bonds (distance) C4'-P energy: -72.265 bonds (distance) P-C4' energy: -66.923 flat angles C4'-P-C4' energy: -74.401 flat angles P-C4'-P energy: -57.766 tors. eta vs tors. theta energy: -110.151 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1240.806479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.806479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.292078 (E_RNA) where: Base-Base interactions energy: -884.914 where: short stacking energy: -366.045 Base-Backbone interact. energy: 0.297 local terms energy: -356.674414 where: bonds (distance) C4'-P energy: -59.676 bonds (distance) P-C4' energy: -62.289 flat angles C4'-P-C4' energy: -82.346 flat angles P-C4'-P energy: -48.612 tors. eta vs tors. theta energy: -103.752 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: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1227.113486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.113486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.221281 (E_RNA) where: Base-Base interactions energy: -859.052 where: short stacking energy: -341.966 Base-Backbone interact. energy: -0.904 local terms energy: -368.265768 where: bonds (distance) C4'-P energy: -60.864 bonds (distance) P-C4' energy: -77.156 flat angles C4'-P-C4' energy: -78.146 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -103.975 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: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1133.870483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.870483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.531343 (E_RNA) where: Base-Base interactions energy: -794.194 where: short stacking energy: -330.542 Base-Backbone interact. energy: 0.871 local terms energy: -341.208431 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -77.512 flat angles P-C4'-P energy: -50.843 tors. eta vs tors. theta energy: -106.237 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1059.650195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.650195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.994594 (E_RNA) where: Base-Base interactions energy: -732.646 where: short stacking energy: -314.575 Base-Backbone interact. energy: -1.051 local terms energy: -327.297900 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -68.178 flat angles C4'-P-C4' energy: -80.817 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -96.598 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: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1019.309314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.309314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.072405 (E_RNA) where: Base-Base interactions energy: -701.166 where: short stacking energy: -307.813 Base-Backbone interact. energy: -0.197 local terms energy: -318.708994 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -59.986 flat angles C4'-P-C4' energy: -75.420 flat angles P-C4'-P energy: -43.763 tors. eta vs tors. theta energy: -90.289 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -992.726910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.726910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.405694 (E_RNA) where: Base-Base interactions energy: -680.348 where: short stacking energy: -297.278 Base-Backbone interact. energy: 0.416 local terms energy: -314.473637 where: bonds (distance) C4'-P energy: -62.734 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -71.137 flat angles P-C4'-P energy: -47.282 tors. eta vs tors. theta energy: -80.564 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: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -921.186426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.186426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.378867 (E_RNA) where: Base-Base interactions energy: -617.060 where: short stacking energy: -233.389 Base-Backbone interact. energy: -0.705 local terms energy: -305.613202 where: bonds (distance) C4'-P energy: -64.135 bonds (distance) P-C4' energy: -69.414 flat angles C4'-P-C4' energy: -68.243 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -70.737 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1349.374978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.374978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.693536 (E_RNA) where: Base-Base interactions energy: -945.055 where: short stacking energy: -387.545 Base-Backbone interact. energy: -0.430 local terms energy: -404.208438 where: bonds (distance) C4'-P energy: -76.881 bonds (distance) P-C4' energy: -71.398 flat angles C4'-P-C4' energy: -79.756 flat angles P-C4'-P energy: -60.820 tors. eta vs tors. theta energy: -115.354 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1299.387354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.387354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.317096 (E_RNA) where: Base-Base interactions energy: -902.407 where: short stacking energy: -368.132 Base-Backbone interact. energy: -2.384 local terms energy: -395.525969 where: bonds (distance) C4'-P energy: -63.181 bonds (distance) P-C4' energy: -76.976 flat angles C4'-P-C4' energy: -88.431 flat angles P-C4'-P energy: -49.917 tors. eta vs tors. theta energy: -117.021 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1275.981223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.981223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.773686 (E_RNA) where: Base-Base interactions energy: -895.752 where: short stacking energy: -384.382 Base-Backbone interact. energy: -1.078 local terms energy: -379.943337 where: bonds (distance) C4'-P energy: -68.857 bonds (distance) P-C4' energy: -69.453 flat angles C4'-P-C4' energy: -73.998 flat angles P-C4'-P energy: -52.247 tors. eta vs tors. theta energy: -115.388 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1238.659731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.659731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.958727 (E_RNA) where: Base-Base interactions energy: -873.457 where: short stacking energy: -364.074 Base-Backbone interact. energy: -1.252 local terms energy: -365.249401 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -71.864 flat angles C4'-P-C4' energy: -73.587 flat angles P-C4'-P energy: -54.124 tors. eta vs tors. theta energy: -109.154 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: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1187.363346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.363346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.649499 (E_RNA) where: Base-Base interactions energy: -810.373 where: short stacking energy: -353.671 Base-Backbone interact. energy: 0.100 local terms energy: -378.376911 where: bonds (distance) C4'-P energy: -63.477 bonds (distance) P-C4' energy: -74.972 flat angles C4'-P-C4' energy: -76.760 flat angles P-C4'-P energy: -56.317 tors. eta vs tors. theta energy: -106.851 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1147.528690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.528690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.790530 (E_RNA) where: Base-Base interactions energy: -801.460 where: short stacking energy: -351.120 Base-Backbone interact. energy: -0.606 local terms energy: -346.724927 where: bonds (distance) C4'-P energy: -63.131 bonds (distance) P-C4' energy: -62.439 flat angles C4'-P-C4' energy: -72.607 flat angles P-C4'-P energy: -51.342 tors. eta vs tors. theta energy: -97.206 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1097.953324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.953324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.053807 (E_RNA) where: Base-Base interactions energy: -778.884 where: short stacking energy: -346.173 Base-Backbone interact. energy: -0.557 local terms energy: -319.613102 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -66.552 flat angles P-C4'-P energy: -49.522 tors. eta vs tors. theta energy: -98.408 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: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1034.749853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.749853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.137591 (E_RNA) where: Base-Base interactions energy: -714.922 where: short stacking energy: -293.092 Base-Backbone interact. energy: -0.609 local terms energy: -320.606522 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -59.600 flat angles C4'-P-C4' energy: -58.942 flat angles P-C4'-P energy: -56.325 tors. eta vs tors. theta energy: -95.462 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: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -988.208213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.208213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.624852 (E_RNA) where: Base-Base interactions energy: -683.993 where: short stacking energy: -292.460 Base-Backbone interact. energy: -0.559 local terms energy: -306.073600 where: bonds (distance) C4'-P energy: -59.822 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -88.131 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -940.847077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.847077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.927003 (E_RNA) where: Base-Base interactions energy: -657.656 where: short stacking energy: -278.316 Base-Backbone interact. energy: -3.302 local terms energy: -280.968619 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -58.329 flat angles C4'-P-C4' energy: -60.736 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -79.818 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1340.893741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.893741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.661247 (E_RNA) where: Base-Base interactions energy: -945.124 where: short stacking energy: -388.694 Base-Backbone interact. energy: -2.477 local terms energy: -394.059792 where: bonds (distance) C4'-P energy: -68.391 bonds (distance) P-C4' energy: -71.103 flat angles C4'-P-C4' energy: -78.249 flat angles P-C4'-P energy: -60.871 tors. eta vs tors. theta energy: -115.446 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1311.308708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.308708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.413282 (E_RNA) where: Base-Base interactions energy: -928.768 where: short stacking energy: -366.648 Base-Backbone interact. energy: 0.658 local terms energy: -384.303716 where: bonds (distance) C4'-P energy: -68.879 bonds (distance) P-C4' energy: -71.911 flat angles C4'-P-C4' energy: -79.953 flat angles P-C4'-P energy: -50.515 tors. eta vs tors. theta energy: -113.046 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: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1269.076498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.076498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.599781 (E_RNA) where: Base-Base interactions energy: -885.493 where: short stacking energy: -365.034 Base-Backbone interact. energy: -1.354 local terms energy: -382.752326 where: bonds (distance) C4'-P energy: -69.063 bonds (distance) P-C4' energy: -72.596 flat angles C4'-P-C4' energy: -77.621 flat angles P-C4'-P energy: -59.332 tors. eta vs tors. theta energy: -104.141 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1232.823267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.823267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.611142 (E_RNA) where: Base-Base interactions energy: -873.291 where: short stacking energy: -347.834 Base-Backbone interact. energy: -1.423 local terms energy: -358.896379 where: bonds (distance) C4'-P energy: -60.274 bonds (distance) P-C4' energy: -61.017 flat angles C4'-P-C4' energy: -75.808 flat angles P-C4'-P energy: -47.734 tors. eta vs tors. theta energy: -114.064 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1204.490174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.490174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.903647 (E_RNA) where: Base-Base interactions energy: -838.989 where: short stacking energy: -357.026 Base-Backbone interact. energy: -2.118 local terms energy: -363.796712 where: bonds (distance) C4'-P energy: -63.928 bonds (distance) P-C4' energy: -64.381 flat angles C4'-P-C4' energy: -74.569 flat angles P-C4'-P energy: -49.880 tors. eta vs tors. theta energy: -111.038 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: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1172.656738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.656738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.722417 (E_RNA) where: Base-Base interactions energy: -824.081 where: short stacking energy: -346.545 Base-Backbone interact. energy: 0.050 local terms energy: -349.692172 where: bonds (distance) C4'-P energy: -62.976 bonds (distance) P-C4' energy: -69.027 flat angles C4'-P-C4' energy: -72.313 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -103.690 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1112.236649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.236649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.515149 (E_RNA) where: Base-Base interactions energy: -786.765 where: short stacking energy: -331.337 Base-Backbone interact. energy: 0.322 local terms energy: -327.072623 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -59.569 flat angles C4'-P-C4' energy: -79.907 flat angles P-C4'-P energy: -49.921 tors. eta vs tors. theta energy: -99.751 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1043.064448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.064448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.319899 (E_RNA) where: Base-Base interactions energy: -755.610 where: short stacking energy: -314.003 Base-Backbone interact. energy: -0.208 local terms energy: -288.502320 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -65.887 flat angles P-C4'-P energy: -48.754 tors. eta vs tors. theta energy: -84.150 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: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -989.721626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.721626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.924901 (E_RNA) where: Base-Base interactions energy: -709.422 where: short stacking energy: -290.265 Base-Backbone interact. energy: -1.130 local terms energy: -282.373076 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -67.967 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -81.062 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: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -910.520162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.520162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.205400 (E_RNA) where: Base-Base interactions energy: -630.805 where: short stacking energy: -243.872 Base-Backbone interact. energy: -1.726 local terms energy: -279.674397 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -60.938 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -66.996 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: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1322.628609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.628609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.359726 (E_RNA) where: Base-Base interactions energy: -926.326 where: short stacking energy: -372.584 Base-Backbone interact. energy: 0.776 local terms energy: -397.809707 where: bonds (distance) C4'-P energy: -78.407 bonds (distance) P-C4' energy: -70.898 flat angles C4'-P-C4' energy: -82.009 flat angles P-C4'-P energy: -50.128 tors. eta vs tors. theta energy: -116.368 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1320.566817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.566817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.770610 (E_RNA) where: Base-Base interactions energy: -948.265 where: short stacking energy: -374.461 Base-Backbone interact. energy: -1.422 local terms energy: -372.083739 where: bonds (distance) C4'-P energy: -62.695 bonds (distance) P-C4' energy: -77.121 flat angles C4'-P-C4' energy: -75.710 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -112.970 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: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1276.757375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.757375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.512761 (E_RNA) where: Base-Base interactions energy: -897.701 where: short stacking energy: -370.604 Base-Backbone interact. energy: -1.839 local terms energy: -377.972940 where: bonds (distance) C4'-P energy: -64.664 bonds (distance) P-C4' energy: -68.530 flat angles C4'-P-C4' energy: -74.849 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -116.930 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1232.561395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.561395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.558842 (E_RNA) where: Base-Base interactions energy: -884.783 where: short stacking energy: -348.840 Base-Backbone interact. energy: -1.858 local terms energy: -346.918540 where: bonds (distance) C4'-P energy: -65.520 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -73.151 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -107.530 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: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1222.839925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.839925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.755795 (E_RNA) where: Base-Base interactions energy: -857.858 where: short stacking energy: -348.219 Base-Backbone interact. energy: -0.270 local terms energy: -366.627083 where: bonds (distance) C4'-P energy: -64.187 bonds (distance) P-C4' energy: -68.932 flat angles C4'-P-C4' energy: -75.343 flat angles P-C4'-P energy: -55.083 tors. eta vs tors. theta energy: -103.083 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: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1168.603674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.603674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.297530 (E_RNA) where: Base-Base interactions energy: -814.409 where: short stacking energy: -345.329 Base-Backbone interact. energy: -1.572 local terms energy: -355.316457 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -70.334 flat angles C4'-P-C4' energy: -83.874 flat angles P-C4'-P energy: -49.584 tors. eta vs tors. theta energy: -103.451 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: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1085.992259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.992259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.079018 (E_RNA) where: Base-Base interactions energy: -744.272 where: short stacking energy: -312.424 Base-Backbone interact. energy: -0.592 local terms energy: -342.214876 where: bonds (distance) C4'-P energy: -55.913 bonds (distance) P-C4' energy: -64.503 flat angles C4'-P-C4' energy: -74.439 flat angles P-C4'-P energy: -53.200 tors. eta vs tors. theta energy: -94.160 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: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1036.914656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.914656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.154936 (E_RNA) where: Base-Base interactions energy: -716.205 where: short stacking energy: -300.738 Base-Backbone interact. energy: -1.085 local terms energy: -320.865017 where: bonds (distance) C4'-P energy: -60.089 bonds (distance) P-C4' energy: -66.596 flat angles C4'-P-C4' energy: -65.766 flat angles P-C4'-P energy: -44.510 tors. eta vs tors. theta energy: -83.905 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1039.158844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.158844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.165815 (E_RNA) where: Base-Base interactions energy: -722.465 where: short stacking energy: -303.289 Base-Backbone interact. energy: -1.356 local terms energy: -317.343885 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -68.263 flat angles P-C4'-P energy: -53.343 tors. eta vs tors. theta energy: -92.105 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: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -856.070580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.070580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.778346 (E_RNA) where: Base-Base interactions energy: -600.538 where: short stacking energy: -254.288 Base-Backbone interact. energy: -1.571 local terms energy: -259.669767 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -68.881 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -63.154 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. 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: -1336.220864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.220864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.046916 (E_RNA) where: Base-Base interactions energy: -941.895 where: short stacking energy: -389.035 Base-Backbone interact. energy: -2.477 local terms energy: -392.674777 where: bonds (distance) C4'-P energy: -64.069 bonds (distance) P-C4' energy: -77.065 flat angles C4'-P-C4' energy: -86.865 flat angles P-C4'-P energy: -49.863 tors. eta vs tors. theta energy: -114.813 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1310.703105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.703105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.361066 (E_RNA) where: Base-Base interactions energy: -926.756 where: short stacking energy: -377.617 Base-Backbone interact. energy: -2.830 local terms energy: -381.775489 where: bonds (distance) C4'-P energy: -69.423 bonds (distance) P-C4' energy: -68.827 flat angles C4'-P-C4' energy: -75.432 flat angles P-C4'-P energy: -54.273 tors. eta vs tors. theta energy: -113.820 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1279.755401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.755401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.499103 (E_RNA) where: Base-Base interactions energy: -908.040 where: short stacking energy: -361.090 Base-Backbone interact. energy: -1.462 local terms energy: -370.996625 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -72.078 flat angles C4'-P-C4' energy: -79.801 flat angles P-C4'-P energy: -58.975 tors. eta vs tors. theta energy: -101.522 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1263.479508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.479508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.949849 (E_RNA) where: Base-Base interactions energy: -890.206 where: short stacking energy: -369.776 Base-Backbone interact. energy: 1.330 local terms energy: -375.074314 where: bonds (distance) C4'-P energy: -65.126 bonds (distance) P-C4' energy: -65.280 flat angles C4'-P-C4' energy: -79.273 flat angles P-C4'-P energy: -49.051 tors. eta vs tors. theta energy: -116.345 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1229.374997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.374997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.278147 (E_RNA) where: Base-Base interactions energy: -875.111 where: short stacking energy: -364.286 Base-Backbone interact. energy: -1.997 local terms energy: -354.169981 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -64.907 flat angles C4'-P-C4' energy: -78.321 flat angles P-C4'-P energy: -44.652 tors. eta vs tors. theta energy: -106.927 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: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1146.255831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.255831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.595671 (E_RNA) where: Base-Base interactions energy: -818.406 where: short stacking energy: -339.946 Base-Backbone interact. energy: 0.336 local terms energy: -329.525183 where: bonds (distance) C4'-P energy: -67.662 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -71.550 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -99.237 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1120.624764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.624764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.731157 (E_RNA) where: Base-Base interactions energy: -795.176 where: short stacking energy: -332.762 Base-Backbone interact. energy: 3.421 local terms energy: -329.975418 where: bonds (distance) C4'-P energy: -60.884 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -66.399 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -102.856 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1025.224085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.224085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.641733 (E_RNA) where: Base-Base interactions energy: -718.618 where: short stacking energy: -303.556 Base-Backbone interact. energy: 0.145 local terms energy: -313.169019 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -52.259 tors. eta vs tors. theta energy: -90.373 Dist. restrs. and SS energy: 6.418 (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: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1063.369670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.369670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.585630 (E_RNA) where: Base-Base interactions energy: -754.961 where: short stacking energy: -317.970 Base-Backbone interact. energy: -1.628 local terms energy: -307.996705 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -67.787 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -99.066 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: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -910.355690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.355690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.171460 (E_RNA) where: Base-Base interactions energy: -614.157 where: short stacking energy: -236.144 Base-Backbone interact. energy: -0.004 local terms energy: -299.010835 where: bonds (distance) C4'-P energy: -65.579 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -39.195 tors. eta vs tors. theta energy: -75.008 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1321.423002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.423002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.818618 (E_RNA) where: Base-Base interactions energy: -934.550 where: short stacking energy: -391.197 Base-Backbone interact. energy: -2.767 local terms energy: -384.502466 where: bonds (distance) C4'-P energy: -70.239 bonds (distance) P-C4' energy: -66.026 flat angles C4'-P-C4' energy: -83.251 flat angles P-C4'-P energy: -52.353 tors. eta vs tors. theta energy: -112.633 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: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1294.045637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.045637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.798740 (E_RNA) where: Base-Base interactions energy: -924.128 where: short stacking energy: -377.216 Base-Backbone interact. energy: -1.531 local terms energy: -369.139329 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -65.887 flat angles C4'-P-C4' energy: -77.240 flat angles P-C4'-P energy: -51.767 tors. eta vs tors. theta energy: -123.960 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: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1273.335578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.335578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.767304 (E_RNA) where: Base-Base interactions energy: -897.084 where: short stacking energy: -364.789 Base-Backbone interact. energy: -1.632 local terms energy: -375.051554 where: bonds (distance) C4'-P energy: -70.640 bonds (distance) P-C4' energy: -63.901 flat angles C4'-P-C4' energy: -76.665 flat angles P-C4'-P energy: -58.249 tors. eta vs tors. theta energy: -105.596 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1234.434418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.434418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.979782 (E_RNA) where: Base-Base interactions energy: -857.301 where: short stacking energy: -357.835 Base-Backbone interact. energy: -1.525 local terms energy: -377.154022 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -74.852 flat angles C4'-P-C4' energy: -78.975 flat angles P-C4'-P energy: -51.394 tors. eta vs tors. theta energy: -112.615 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1201.100937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.100937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.748296 (E_RNA) where: Base-Base interactions energy: -852.750 where: short stacking energy: -356.724 Base-Backbone interact. energy: -2.893 local terms energy: -349.104620 where: bonds (distance) C4'-P energy: -64.053 bonds (distance) P-C4' energy: -65.500 flat angles C4'-P-C4' energy: -71.681 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -104.381 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: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1147.326072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.326072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.772321 (E_RNA) where: Base-Base interactions energy: -800.983 where: short stacking energy: -358.613 Base-Backbone interact. energy: -0.880 local terms energy: -345.909234 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -63.397 flat angles C4'-P-C4' energy: -65.896 flat angles P-C4'-P energy: -57.077 tors. eta vs tors. theta energy: -102.114 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: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1108.894532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.894532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.575607 (E_RNA) where: Base-Base interactions energy: -776.401 where: short stacking energy: -329.645 Base-Backbone interact. energy: -1.282 local terms energy: -331.892936 where: bonds (distance) C4'-P energy: -57.047 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -73.701 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -102.171 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1047.994778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.994778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.107752 (E_RNA) where: Base-Base interactions energy: -752.781 where: short stacking energy: -309.755 Base-Backbone interact. energy: -3.336 local terms energy: -292.990323 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -93.938 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -982.789110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.789110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.997963 (E_RNA) where: Base-Base interactions energy: -677.703 where: short stacking energy: -285.160 Base-Backbone interact. energy: -2.236 local terms energy: -305.059221 where: bonds (distance) C4'-P energy: -60.933 bonds (distance) P-C4' energy: -68.366 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -73.795 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: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -934.896578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.896578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.193610 (E_RNA) where: Base-Base interactions energy: -635.572 where: short stacking energy: -279.833 Base-Backbone interact. energy: -0.457 local terms energy: -303.165267 where: bonds (distance) C4'-P energy: -62.823 bonds (distance) P-C4' energy: -64.602 flat angles C4'-P-C4' energy: -67.363 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1308.540262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.540262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.461623 (E_RNA) where: Base-Base interactions energy: -904.646 where: short stacking energy: -368.009 Base-Backbone interact. energy: 0.066 local terms energy: -404.881333 where: bonds (distance) C4'-P energy: -74.400 bonds (distance) P-C4' energy: -74.400 flat angles C4'-P-C4' energy: -77.727 flat angles P-C4'-P energy: -65.082 tors. eta vs tors. theta energy: -113.272 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: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1294.334901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.334901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.755391 (E_RNA) where: Base-Base interactions energy: -910.230 where: short stacking energy: -372.031 Base-Backbone interact. energy: -3.400 local terms energy: -381.124814 where: bonds (distance) C4'-P energy: -66.724 bonds (distance) P-C4' energy: -61.429 flat angles C4'-P-C4' energy: -83.462 flat angles P-C4'-P energy: -56.318 tors. eta vs tors. theta energy: -113.192 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1262.258123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.258123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.306183 (E_RNA) where: Base-Base interactions energy: -857.471 where: short stacking energy: -380.563 Base-Backbone interact. energy: -0.653 local terms energy: -405.182455 where: bonds (distance) C4'-P energy: -66.781 bonds (distance) P-C4' energy: -78.552 flat angles C4'-P-C4' energy: -81.378 flat angles P-C4'-P energy: -59.506 tors. eta vs tors. theta energy: -118.965 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: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1275.712811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.712811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.944780 (E_RNA) where: Base-Base interactions energy: -895.827 where: short stacking energy: -370.529 Base-Backbone interact. energy: -2.112 local terms energy: -379.005884 where: bonds (distance) C4'-P energy: -69.224 bonds (distance) P-C4' energy: -74.856 flat angles C4'-P-C4' energy: -75.764 flat angles P-C4'-P energy: -52.403 tors. eta vs tors. theta energy: -106.758 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: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1200.811289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.811289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.182532 (E_RNA) where: Base-Base interactions energy: -847.529 where: short stacking energy: -345.512 Base-Backbone interact. energy: 2.087 local terms energy: -356.740647 where: bonds (distance) C4'-P energy: -58.175 bonds (distance) P-C4' energy: -64.012 flat angles C4'-P-C4' energy: -77.711 flat angles P-C4'-P energy: -55.453 tors. eta vs tors. theta energy: -101.390 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1138.329483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.329483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.512186 (E_RNA) where: Base-Base interactions energy: -798.469 where: short stacking energy: -347.627 Base-Backbone interact. energy: 0.460 local terms energy: -343.502762 where: bonds (distance) C4'-P energy: -54.855 bonds (distance) P-C4' energy: -63.435 flat angles C4'-P-C4' energy: -77.886 flat angles P-C4'-P energy: -51.312 tors. eta vs tors. theta energy: -96.014 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1137.020829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.020829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.338632 (E_RNA) where: Base-Base interactions energy: -807.673 where: short stacking energy: -328.603 Base-Backbone interact. energy: -2.026 local terms energy: -330.639470 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -73.996 flat angles P-C4'-P energy: -46.877 tors. eta vs tors. theta energy: -103.077 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1011.511202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.511202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.582198 (E_RNA) where: Base-Base interactions energy: -693.766 where: short stacking energy: -274.483 Base-Backbone interact. energy: 1.461 local terms energy: -321.276824 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -69.686 flat angles C4'-P-C4' energy: -63.929 flat angles P-C4'-P energy: -48.188 tors. eta vs tors. theta energy: -85.080 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: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1044.239381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.239381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.443391 (E_RNA) where: Base-Base interactions energy: -725.913 where: short stacking energy: -305.018 Base-Backbone interact. energy: -2.094 local terms energy: -317.436821 where: bonds (distance) C4'-P energy: -61.045 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -68.600 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -88.914 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -958.504528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.504528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.771817 (E_RNA) where: Base-Base interactions energy: -688.025 where: short stacking energy: -277.587 Base-Backbone interact. energy: -0.232 local terms energy: -271.514178 where: bonds (distance) C4'-P energy: -59.666 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -76.808 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: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1317.876801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.876801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.522292 (E_RNA) where: Base-Base interactions energy: -928.601 where: short stacking energy: -371.193 Base-Backbone interact. energy: -1.671 local terms energy: -388.249863 where: bonds (distance) C4'-P energy: -62.604 bonds (distance) P-C4' energy: -72.771 flat angles C4'-P-C4' energy: -84.195 flat angles P-C4'-P energy: -53.508 tors. eta vs tors. theta energy: -115.172 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1281.697305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.697305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.429447 (E_RNA) where: Base-Base interactions energy: -886.390 where: short stacking energy: -374.564 Base-Backbone interact. energy: -2.342 local terms energy: -393.697357 where: bonds (distance) C4'-P energy: -69.388 bonds (distance) P-C4' energy: -75.649 flat angles C4'-P-C4' energy: -79.957 flat angles P-C4'-P energy: -53.042 tors. eta vs tors. theta energy: -115.662 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1282.382331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.382331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.304863 (E_RNA) where: Base-Base interactions energy: -905.601 where: short stacking energy: -373.933 Base-Backbone interact. energy: -2.966 local terms energy: -374.738181 where: bonds (distance) C4'-P energy: -69.750 bonds (distance) P-C4' energy: -67.209 flat angles C4'-P-C4' energy: -85.011 flat angles P-C4'-P energy: -42.919 tors. eta vs tors. theta energy: -109.850 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: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1234.629456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.629456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.378954 (E_RNA) where: Base-Base interactions energy: -868.557 where: short stacking energy: -364.300 Base-Backbone interact. energy: -0.671 local terms energy: -367.150335 where: bonds (distance) C4'-P energy: -63.172 bonds (distance) P-C4' energy: -63.470 flat angles C4'-P-C4' energy: -81.977 flat angles P-C4'-P energy: -54.335 tors. eta vs tors. theta energy: -104.196 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1244.934994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.934994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.930583 (E_RNA) where: Base-Base interactions energy: -899.820 where: short stacking energy: -342.671 Base-Backbone interact. energy: -2.108 local terms energy: -345.002882 where: bonds (distance) C4'-P energy: -57.689 bonds (distance) P-C4' energy: -61.252 flat angles C4'-P-C4' energy: -71.874 flat angles P-C4'-P energy: -52.616 tors. eta vs tors. theta energy: -101.572 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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1135.021350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.021350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.046320 (E_RNA) where: Base-Base interactions energy: -800.622 where: short stacking energy: -344.059 Base-Backbone interact. energy: -1.607 local terms energy: -333.816388 where: bonds (distance) C4'-P energy: -51.033 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -78.720 flat angles P-C4'-P energy: -43.329 tors. eta vs tors. theta energy: -105.540 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: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1117.334201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.334201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.539398 (E_RNA) where: Base-Base interactions energy: -774.167 where: short stacking energy: -329.830 Base-Backbone interact. energy: -1.378 local terms energy: -343.993516 where: bonds (distance) C4'-P energy: -71.044 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -73.519 flat angles P-C4'-P energy: -44.815 tors. eta vs tors. theta energy: -103.451 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1031.838131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.838131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.042764 (E_RNA) where: Base-Base interactions energy: -728.917 where: short stacking energy: -310.291 Base-Backbone interact. energy: -0.493 local terms energy: -303.632777 where: bonds (distance) C4'-P energy: -57.199 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -66.510 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -91.733 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1032.859936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.859936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.598304 (E_RNA) where: Base-Base interactions energy: -739.248 where: short stacking energy: -302.932 Base-Backbone interact. energy: 1.423 local terms energy: -296.772721 where: bonds (distance) C4'-P energy: -55.587 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -68.302 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -76.742 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: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -957.691762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.691762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.755543 (E_RNA) where: Base-Base interactions energy: -658.672 where: short stacking energy: -286.837 Base-Backbone interact. energy: 0.100 local terms energy: -301.183364 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -65.447 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -78.624 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: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1321.508410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.508410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.588795 (E_RNA) where: Base-Base interactions energy: -915.026 where: short stacking energy: -390.226 Base-Backbone interact. energy: -1.599 local terms energy: -405.963649 where: bonds (distance) C4'-P energy: -73.220 bonds (distance) P-C4' energy: -70.982 flat angles C4'-P-C4' energy: -87.180 flat angles P-C4'-P energy: -54.522 tors. eta vs tors. theta energy: -120.059 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1304.859325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.859325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.355171 (E_RNA) where: Base-Base interactions energy: -919.371 where: short stacking energy: -387.323 Base-Backbone interact. energy: 0.007 local terms energy: -385.990741 where: bonds (distance) C4'-P energy: -64.318 bonds (distance) P-C4' energy: -69.233 flat angles C4'-P-C4' energy: -74.600 flat angles P-C4'-P energy: -56.166 tors. eta vs tors. theta energy: -121.673 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1288.781556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.781556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.274018 (E_RNA) where: Base-Base interactions energy: -898.883 where: short stacking energy: -347.182 Base-Backbone interact. energy: -2.467 local terms energy: -387.923866 where: bonds (distance) C4'-P energy: -68.326 bonds (distance) P-C4' energy: -68.829 flat angles C4'-P-C4' energy: -82.119 flat angles P-C4'-P energy: -58.624 tors. eta vs tors. theta energy: -110.025 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1269.953364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.953364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.458096 (E_RNA) where: Base-Base interactions energy: -906.388 where: short stacking energy: -361.695 Base-Backbone interact. energy: 3.332 local terms energy: -367.402526 where: bonds (distance) C4'-P energy: -56.340 bonds (distance) P-C4' energy: -68.294 flat angles C4'-P-C4' energy: -81.223 flat angles P-C4'-P energy: -48.292 tors. eta vs tors. theta energy: -113.254 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: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1232.898738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.898738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.602567 (E_RNA) where: Base-Base interactions energy: -874.277 where: short stacking energy: -365.150 Base-Backbone interact. energy: -1.302 local terms energy: -358.023441 where: bonds (distance) C4'-P energy: -63.293 bonds (distance) P-C4' energy: -58.884 flat angles C4'-P-C4' energy: -74.736 flat angles P-C4'-P energy: -52.440 tors. eta vs tors. theta energy: -108.671 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1130.093594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.093594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.169164 (E_RNA) where: Base-Base interactions energy: -795.019 where: short stacking energy: -337.672 Base-Backbone interact. energy: -2.143 local terms energy: -334.007481 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -59.996 flat angles C4'-P-C4' energy: -68.605 flat angles P-C4'-P energy: -54.233 tors. eta vs tors. theta energy: -93.053 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1076.553020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.553020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.831704 (E_RNA) where: Base-Base interactions energy: -767.933 where: short stacking energy: -313.122 Base-Backbone interact. energy: -0.388 local terms energy: -309.510566 where: bonds (distance) C4'-P energy: -67.299 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -62.462 flat angles P-C4'-P energy: -47.068 tors. eta vs tors. theta energy: -91.276 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1078.073428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.073428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.419683 (E_RNA) where: Base-Base interactions energy: -759.605 where: short stacking energy: -304.117 Base-Backbone interact. energy: -1.331 local terms energy: -319.484088 where: bonds (distance) C4'-P energy: -54.543 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -70.760 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -92.992 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: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1011.390154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.390154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.214523 (E_RNA) where: Base-Base interactions energy: -700.417 where: short stacking energy: -287.162 Base-Backbone interact. energy: -0.475 local terms energy: -311.322253 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -69.250 flat angles P-C4'-P energy: -44.532 tors. eta vs tors. theta energy: -91.356 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: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -938.579935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.579935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.661889 (E_RNA) where: Base-Base interactions energy: -634.942 where: short stacking energy: -268.757 Base-Backbone interact. energy: -0.334 local terms energy: -304.385530 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -58.110 tors. eta vs tors. theta energy: -71.810 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: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1309.357399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.357399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.556286 (E_RNA) where: Base-Base interactions energy: -918.930 where: short stacking energy: -386.661 Base-Backbone interact. energy: 0.427 local terms energy: -392.053775 where: bonds (distance) C4'-P energy: -68.173 bonds (distance) P-C4' energy: -74.509 flat angles C4'-P-C4' energy: -76.714 flat angles P-C4'-P energy: -60.357 tors. eta vs tors. theta energy: -112.301 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1303.440485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.440485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.305387 (E_RNA) where: Base-Base interactions energy: -901.113 where: short stacking energy: -369.300 Base-Backbone interact. energy: -2.173 local terms energy: -401.018963 where: bonds (distance) C4'-P energy: -75.936 bonds (distance) P-C4' energy: -77.702 flat angles C4'-P-C4' energy: -78.505 flat angles P-C4'-P energy: -60.964 tors. eta vs tors. theta energy: -107.912 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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1273.318803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.318803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.233351 (E_RNA) where: Base-Base interactions energy: -898.652 where: short stacking energy: -368.312 Base-Backbone interact. energy: -0.137 local terms energy: -375.443945 where: bonds (distance) C4'-P energy: -61.114 bonds (distance) P-C4' energy: -65.041 flat angles C4'-P-C4' energy: -79.597 flat angles P-C4'-P energy: -55.514 tors. eta vs tors. theta energy: -114.178 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: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1268.713201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.713201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.322302 (E_RNA) where: Base-Base interactions energy: -887.167 where: short stacking energy: -363.567 Base-Backbone interact. energy: -2.056 local terms energy: -380.099355 where: bonds (distance) C4'-P energy: -62.842 bonds (distance) P-C4' energy: -73.226 flat angles C4'-P-C4' energy: -81.379 flat angles P-C4'-P energy: -48.418 tors. eta vs tors. theta energy: -114.234 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: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1223.092801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.092801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.093139 (E_RNA) where: Base-Base interactions energy: -868.077 where: short stacking energy: -347.760 Base-Backbone interact. energy: -0.688 local terms energy: -355.328032 where: bonds (distance) C4'-P energy: -65.773 bonds (distance) P-C4' energy: -64.512 flat angles C4'-P-C4' energy: -76.315 flat angles P-C4'-P energy: -45.346 tors. eta vs tors. theta energy: -103.382 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1122.584872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.584872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.545948 (E_RNA) where: Base-Base interactions energy: -784.088 where: short stacking energy: -325.118 Base-Backbone interact. energy: -2.001 local terms energy: -337.457454 where: bonds (distance) C4'-P energy: -62.164 bonds (distance) P-C4' energy: -64.770 flat angles C4'-P-C4' energy: -76.812 flat angles P-C4'-P energy: -44.612 tors. eta vs tors. theta energy: -89.100 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1088.714428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.714428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.893245 (E_RNA) where: Base-Base interactions energy: -761.154 where: short stacking energy: -321.553 Base-Backbone interact. energy: -0.163 local terms energy: -328.576707 where: bonds (distance) C4'-P energy: -64.724 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -68.092 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -94.150 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: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1067.532305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.532305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.684077 (E_RNA) where: Base-Base interactions energy: -733.817 where: short stacking energy: -296.597 Base-Backbone interact. energy: -0.888 local terms energy: -333.978927 where: bonds (distance) C4'-P energy: -65.547 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -70.670 flat angles P-C4'-P energy: -43.870 tors. eta vs tors. theta energy: -100.696 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: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -945.928961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.928961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.357869 (E_RNA) where: Base-Base interactions energy: -665.132 where: short stacking energy: -265.870 Base-Backbone interact. energy: -1.855 local terms energy: -281.370411 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -70.585 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -66.800 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: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -963.453698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.453698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.062130 (E_RNA) where: Base-Base interactions energy: -665.983 where: short stacking energy: -280.873 Base-Backbone interact. energy: -0.581 local terms energy: -297.498972 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -65.320 flat angles C4'-P-C4' energy: -72.144 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -74.566 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1340.859388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.859388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.081514 (E_RNA) where: Base-Base interactions energy: -950.242 where: short stacking energy: -372.436 Base-Backbone interact. energy: -1.479 local terms energy: -389.361185 where: bonds (distance) C4'-P energy: -69.407 bonds (distance) P-C4' energy: -75.571 flat angles C4'-P-C4' energy: -80.462 flat angles P-C4'-P energy: -53.805 tors. eta vs tors. theta energy: -110.117 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1286.735107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.735107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.371850 (E_RNA) where: Base-Base interactions energy: -898.989 where: short stacking energy: -370.711 Base-Backbone interact. energy: -0.808 local terms energy: -387.575104 where: bonds (distance) C4'-P energy: -71.912 bonds (distance) P-C4' energy: -77.687 flat angles C4'-P-C4' energy: -77.378 flat angles P-C4'-P energy: -48.280 tors. eta vs tors. theta energy: -112.318 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1285.787600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.787600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.347367 (E_RNA) where: Base-Base interactions energy: -909.210 where: short stacking energy: -392.524 Base-Backbone interact. energy: 1.179 local terms energy: -379.316658 where: bonds (distance) C4'-P energy: -74.656 bonds (distance) P-C4' energy: -66.998 flat angles C4'-P-C4' energy: -80.044 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -114.553 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1278.695894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.695894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.135396 (E_RNA) where: Base-Base interactions energy: -891.151 where: short stacking energy: -347.358 Base-Backbone interact. energy: -2.444 local terms energy: -385.539751 where: bonds (distance) C4'-P energy: -64.318 bonds (distance) P-C4' energy: -69.114 flat angles C4'-P-C4' energy: -85.668 flat angles P-C4'-P energy: -48.298 tors. eta vs tors. theta energy: -118.143 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1245.990902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.990902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.467787 (E_RNA) where: Base-Base interactions energy: -889.362 where: short stacking energy: -355.014 Base-Backbone interact. energy: -2.397 local terms energy: -355.709296 where: bonds (distance) C4'-P energy: -53.791 bonds (distance) P-C4' energy: -65.734 flat angles C4'-P-C4' energy: -76.994 flat angles P-C4'-P energy: -47.631 tors. eta vs tors. theta energy: -111.560 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: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1142.344682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.344682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.961209 (E_RNA) where: Base-Base interactions energy: -772.505 where: short stacking energy: -322.568 Base-Backbone interact. energy: 0.717 local terms energy: -371.172744 where: bonds (distance) C4'-P energy: -57.928 bonds (distance) P-C4' energy: -72.782 flat angles C4'-P-C4' energy: -85.597 flat angles P-C4'-P energy: -54.631 tors. eta vs tors. theta energy: -100.235 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: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1092.609260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.609260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.538451 (E_RNA) where: Base-Base interactions energy: -758.442 where: short stacking energy: -307.555 Base-Backbone interact. energy: 3.265 local terms energy: -339.361605 where: bonds (distance) C4'-P energy: -67.685 bonds (distance) P-C4' energy: -69.388 flat angles C4'-P-C4' energy: -70.525 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -90.978 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: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1077.187705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.187705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.003325 (E_RNA) where: Base-Base interactions energy: -762.447 where: short stacking energy: -337.740 Base-Backbone interact. energy: -0.357 local terms energy: -316.199968 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -56.913 flat angles C4'-P-C4' energy: -62.882 flat angles P-C4'-P energy: -44.124 tors. eta vs tors. theta energy: -98.795 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -956.349033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.349033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.282939 (E_RNA) where: Base-Base interactions energy: -648.898 where: short stacking energy: -266.092 Base-Backbone interact. energy: -2.070 local terms energy: -306.314154 where: bonds (distance) C4'-P energy: -57.935 bonds (distance) P-C4' energy: -71.989 flat angles C4'-P-C4' energy: -68.593 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -76.179 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -944.778359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.778359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.853170 (E_RNA) where: Base-Base interactions energy: -658.607 where: short stacking energy: -269.610 Base-Backbone interact. energy: 0.888 local terms energy: -288.133723 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -63.887 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -80.785 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: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1355.356867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.356867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.804694 (E_RNA) where: Base-Base interactions energy: -970.541 where: short stacking energy: -395.214 Base-Backbone interact. energy: -1.916 local terms energy: -383.348125 where: bonds (distance) C4'-P energy: -59.701 bonds (distance) P-C4' energy: -68.285 flat angles C4'-P-C4' energy: -80.944 flat angles P-C4'-P energy: -56.198 tors. eta vs tors. theta energy: -118.220 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1287.123710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.123710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.256033 (E_RNA) where: Base-Base interactions energy: -908.239 where: short stacking energy: -387.262 Base-Backbone interact. energy: -0.667 local terms energy: -379.350557 where: bonds (distance) C4'-P energy: -58.378 bonds (distance) P-C4' energy: -72.397 flat angles C4'-P-C4' energy: -84.372 flat angles P-C4'-P energy: -56.272 tors. eta vs tors. theta energy: -107.931 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1271.058477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.058477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.664617 (E_RNA) where: Base-Base interactions energy: -887.243 where: short stacking energy: -359.719 Base-Backbone interact. energy: -1.486 local terms energy: -382.935133 where: bonds (distance) C4'-P energy: -70.950 bonds (distance) P-C4' energy: -65.288 flat angles C4'-P-C4' energy: -79.979 flat angles P-C4'-P energy: -61.430 tors. eta vs tors. theta energy: -105.288 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: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1263.196204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.196204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.410821 (E_RNA) where: Base-Base interactions energy: -908.574 where: short stacking energy: -364.677 Base-Backbone interact. energy: 0.470 local terms energy: -356.307654 where: bonds (distance) C4'-P energy: -62.344 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -74.883 flat angles P-C4'-P energy: -51.088 tors. eta vs tors. theta energy: -111.678 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: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1221.413919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.413919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.898875 (E_RNA) where: Base-Base interactions energy: -867.513 where: short stacking energy: -353.202 Base-Backbone interact. energy: -2.763 local terms energy: -351.622766 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -58.126 flat angles C4'-P-C4' energy: -75.923 flat angles P-C4'-P energy: -54.054 tors. eta vs tors. theta energy: -106.788 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: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1166.365171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.365171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.691981 (E_RNA) where: Base-Base interactions energy: -809.608 where: short stacking energy: -345.102 Base-Backbone interact. energy: 1.467 local terms energy: -358.550619 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -66.084 flat angles C4'-P-C4' energy: -74.378 flat angles P-C4'-P energy: -58.964 tors. eta vs tors. theta energy: -107.470 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1095.161585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.161585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.030545 (E_RNA) where: Base-Base interactions energy: -784.573 where: short stacking energy: -324.328 Base-Backbone interact. energy: -1.106 local terms energy: -310.351568 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -62.412 flat angles C4'-P-C4' energy: -68.900 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -88.541 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: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1088.546383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.546383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.813459 (E_RNA) where: Base-Base interactions energy: -759.260 where: short stacking energy: -324.460 Base-Backbone interact. energy: 1.086 local terms energy: -331.638916 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -59.698 flat angles C4'-P-C4' energy: -73.954 flat angles P-C4'-P energy: -55.343 tors. eta vs tors. theta energy: -94.985 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: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -949.293720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.293720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.470679 (E_RNA) where: Base-Base interactions energy: -662.503 where: short stacking energy: -284.824 Base-Backbone interact. energy: -0.064 local terms energy: -287.903289 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -78.988 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -947.669041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.669041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.573713 (E_RNA) where: Base-Base interactions energy: -663.516 where: short stacking energy: -262.305 Base-Backbone interact. energy: -1.139 local terms energy: -285.918885 where: bonds (distance) C4'-P energy: -58.074 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -67.497 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -68.977 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: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1326.547846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.547846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.899079 (E_RNA) where: Base-Base interactions energy: -932.018 where: short stacking energy: -397.544 Base-Backbone interact. energy: -1.613 local terms energy: -393.268749 where: bonds (distance) C4'-P energy: -67.478 bonds (distance) P-C4' energy: -76.289 flat angles C4'-P-C4' energy: -86.213 flat angles P-C4'-P energy: -52.073 tors. eta vs tors. theta energy: -111.217 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1319.455260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.455260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.176968 (E_RNA) where: Base-Base interactions energy: -936.021 where: short stacking energy: -368.937 Base-Backbone interact. energy: 1.641 local terms energy: -385.797654 where: bonds (distance) C4'-P energy: -73.713 bonds (distance) P-C4' energy: -70.968 flat angles C4'-P-C4' energy: -76.667 flat angles P-C4'-P energy: -51.458 tors. eta vs tors. theta energy: -112.992 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1305.985597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.985597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.883076 (E_RNA) where: Base-Base interactions energy: -937.156 where: short stacking energy: -372.912 Base-Backbone interact. energy: -1.937 local terms energy: -368.789469 where: bonds (distance) C4'-P energy: -58.215 bonds (distance) P-C4' energy: -65.523 flat angles C4'-P-C4' energy: -82.323 flat angles P-C4'-P energy: -50.307 tors. eta vs tors. theta energy: -112.420 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: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1241.192788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.192788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.046236 (E_RNA) where: Base-Base interactions energy: -894.358 where: short stacking energy: -364.459 Base-Backbone interact. energy: -0.033 local terms energy: -347.655074 where: bonds (distance) C4'-P energy: -62.312 bonds (distance) P-C4' energy: -64.243 flat angles C4'-P-C4' energy: -75.791 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -103.340 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1219.465277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.465277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.990508 (E_RNA) where: Base-Base interactions energy: -862.572 where: short stacking energy: -366.800 Base-Backbone interact. energy: -1.963 local terms energy: -356.455342 where: bonds (distance) C4'-P energy: -61.586 bonds (distance) P-C4' energy: -61.129 flat angles C4'-P-C4' energy: -79.887 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -110.654 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1135.830751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.830751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.006236 (E_RNA) where: Base-Base interactions energy: -787.993 where: short stacking energy: -341.384 Base-Backbone interact. energy: -2.468 local terms energy: -346.544966 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -66.124 flat angles C4'-P-C4' energy: -71.957 flat angles P-C4'-P energy: -47.219 tors. eta vs tors. theta energy: -108.239 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1151.231549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.231549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.100927 (E_RNA) where: Base-Base interactions energy: -798.235 where: short stacking energy: -348.196 Base-Backbone interact. energy: -1.480 local terms energy: -353.385761 where: bonds (distance) C4'-P energy: -62.222 bonds (distance) P-C4' energy: -56.765 flat angles C4'-P-C4' energy: -79.666 flat angles P-C4'-P energy: -46.993 tors. eta vs tors. theta energy: -107.741 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1075.810153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.810153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.712347 (E_RNA) where: Base-Base interactions energy: -752.290 where: short stacking energy: -326.759 Base-Backbone interact. energy: -0.721 local terms energy: -324.701491 where: bonds (distance) C4'-P energy: -62.132 bonds (distance) P-C4' energy: -61.729 flat angles C4'-P-C4' energy: -68.126 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -99.427 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: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -984.874815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.874815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.411695 (E_RNA) where: Base-Base interactions energy: -678.406 where: short stacking energy: -302.202 Base-Backbone interact. energy: -1.140 local terms energy: -306.866281 where: bonds (distance) C4'-P energy: -62.612 bonds (distance) P-C4' energy: -69.196 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -80.315 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: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -954.460465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.460465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.670105 (E_RNA) where: Base-Base interactions energy: -657.042 where: short stacking energy: -273.234 Base-Backbone interact. energy: -1.939 local terms energy: -296.689553 where: bonds (distance) C4'-P energy: -56.340 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -68.109 flat angles P-C4'-P energy: -42.466 tors. eta vs tors. theta energy: -72.223 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: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1336.355361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.355361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.723352 (E_RNA) where: Base-Base interactions energy: -948.245 where: short stacking energy: -393.723 Base-Backbone interact. energy: -1.099 local terms energy: -387.378960 where: bonds (distance) C4'-P energy: -72.277 bonds (distance) P-C4' energy: -71.630 flat angles C4'-P-C4' energy: -81.900 flat angles P-C4'-P energy: -54.279 tors. eta vs tors. theta energy: -107.292 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1321.552817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.552817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.562543 (E_RNA) where: Base-Base interactions energy: -936.579 where: short stacking energy: -360.244 Base-Backbone interact. energy: -2.458 local terms energy: -383.525238 where: bonds (distance) C4'-P energy: -60.057 bonds (distance) P-C4' energy: -66.424 flat angles C4'-P-C4' energy: -85.111 flat angles P-C4'-P energy: -55.296 tors. eta vs tors. theta energy: -116.637 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1292.386525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.386525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.579220 (E_RNA) where: Base-Base interactions energy: -931.001 where: short stacking energy: -392.133 Base-Backbone interact. energy: -1.237 local terms energy: -361.341893 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -68.412 flat angles C4'-P-C4' energy: -78.276 flat angles P-C4'-P energy: -42.651 tors. eta vs tors. theta energy: -118.583 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1244.224969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.224969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.124579 (E_RNA) where: Base-Base interactions energy: -872.943 where: short stacking energy: -358.236 Base-Backbone interact. energy: 0.442 local terms energy: -372.622954 where: bonds (distance) C4'-P energy: -55.977 bonds (distance) P-C4' energy: -65.621 flat angles C4'-P-C4' energy: -84.112 flat angles P-C4'-P energy: -55.538 tors. eta vs tors. theta energy: -111.374 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1216.215676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.215676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.020986 (E_RNA) where: Base-Base interactions energy: -840.208 where: short stacking energy: -364.370 Base-Backbone interact. energy: -1.056 local terms energy: -375.757342 where: bonds (distance) C4'-P energy: -67.225 bonds (distance) P-C4' energy: -70.181 flat angles C4'-P-C4' energy: -77.894 flat angles P-C4'-P energy: -48.798 tors. eta vs tors. theta energy: -111.660 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1163.167618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.167618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.486847 (E_RNA) where: Base-Base interactions energy: -814.717 where: short stacking energy: -349.811 Base-Backbone interact. energy: -0.659 local terms energy: -348.111264 where: bonds (distance) C4'-P energy: -61.624 bonds (distance) P-C4' energy: -57.181 flat angles C4'-P-C4' energy: -71.913 flat angles P-C4'-P energy: -50.399 tors. eta vs tors. theta energy: -106.994 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: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1121.126743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.126743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.850431 (E_RNA) where: Base-Base interactions energy: -783.254 where: short stacking energy: -318.183 Base-Backbone interact. energy: -2.267 local terms energy: -336.330167 where: bonds (distance) C4'-P energy: -61.952 bonds (distance) P-C4' energy: -64.180 flat angles C4'-P-C4' energy: -70.138 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -100.044 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1110.441322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.441322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.142720 (E_RNA) where: Base-Base interactions energy: -782.171 where: short stacking energy: -321.394 Base-Backbone interact. energy: -1.433 local terms energy: -327.538861 where: bonds (distance) C4'-P energy: -65.886 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -71.966 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -91.372 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: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -979.493418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.493418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.044099 (E_RNA) where: Base-Base interactions energy: -687.445 where: short stacking energy: -292.572 Base-Backbone interact. energy: 1.124 local terms energy: -293.722841 where: bonds (distance) C4'-P energy: -54.172 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -50.954 tors. eta vs tors. theta energy: -78.378 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -948.742755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.742755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.159505 (E_RNA) where: Base-Base interactions energy: -649.743 where: short stacking energy: -271.961 Base-Backbone interact. energy: -0.897 local terms energy: -299.519478 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -67.454 flat angles C4'-P-C4' energy: -61.349 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -74.979 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: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1347.501854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.501854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.017878 (E_RNA) where: Base-Base interactions energy: -960.274 where: short stacking energy: -386.621 Base-Backbone interact. energy: -1.838 local terms energy: -385.905803 where: bonds (distance) C4'-P energy: -63.641 bonds (distance) P-C4' energy: -73.006 flat angles C4'-P-C4' energy: -84.265 flat angles P-C4'-P energy: -55.032 tors. eta vs tors. theta energy: -109.962 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1300.654951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.654951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.990323 (E_RNA) where: Base-Base interactions energy: -903.579 where: short stacking energy: -380.000 Base-Backbone interact. energy: -3.229 local terms energy: -394.182215 where: bonds (distance) C4'-P energy: -66.909 bonds (distance) P-C4' energy: -74.755 flat angles C4'-P-C4' energy: -84.310 flat angles P-C4'-P energy: -57.227 tors. eta vs tors. theta energy: -110.980 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1284.617871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.617871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.263378 (E_RNA) where: Base-Base interactions energy: -913.514 where: short stacking energy: -360.216 Base-Backbone interact. energy: -1.538 local terms energy: -370.211359 where: bonds (distance) C4'-P energy: -67.190 bonds (distance) P-C4' energy: -64.069 flat angles C4'-P-C4' energy: -81.980 flat angles P-C4'-P energy: -49.827 tors. eta vs tors. theta energy: -107.145 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1223.210089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.210089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.442307 (E_RNA) where: Base-Base interactions energy: -858.398 where: short stacking energy: -363.341 Base-Backbone interact. energy: -0.964 local terms energy: -365.081212 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -64.473 flat angles C4'-P-C4' energy: -86.305 flat angles P-C4'-P energy: -50.446 tors. eta vs tors. theta energy: -105.589 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: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1216.395953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.395953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.826004 (E_RNA) where: Base-Base interactions energy: -871.955 where: short stacking energy: -340.812 Base-Backbone interact. energy: -2.009 local terms energy: -344.862008 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -59.004 flat angles C4'-P-C4' energy: -80.044 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -110.206 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1149.277077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.277077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.915979 (E_RNA) where: Base-Base interactions energy: -793.297 where: short stacking energy: -343.107 Base-Backbone interact. energy: -0.163 local terms energy: -357.456032 where: bonds (distance) C4'-P energy: -59.630 bonds (distance) P-C4' energy: -73.164 flat angles C4'-P-C4' energy: -75.575 flat angles P-C4'-P energy: -46.156 tors. eta vs tors. theta energy: -102.932 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: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1109.900511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.900511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.095321 (E_RNA) where: Base-Base interactions energy: -793.226 where: short stacking energy: -344.981 Base-Backbone interact. energy: -0.177 local terms energy: -317.692097 where: bonds (distance) C4'-P energy: -56.722 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -70.557 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -108.833 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: 434 Temperature: 1.250000 Total energy: -1087.669692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.669692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.427383 (E_RNA) where: Base-Base interactions energy: -752.406 where: short stacking energy: -307.800 Base-Backbone interact. energy: 0.843 local terms energy: -336.864059 where: bonds (distance) C4'-P energy: -63.087 bonds (distance) P-C4' energy: -59.636 flat angles C4'-P-C4' energy: -70.549 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -101.412 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: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -992.555493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.555493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.811117 (E_RNA) where: Base-Base interactions energy: -680.209 where: short stacking energy: -287.794 Base-Backbone interact. energy: -0.402 local terms energy: -314.200790 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -94.308 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -965.909956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.909956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.985831 (E_RNA) where: Base-Base interactions energy: -668.987 where: short stacking energy: -259.958 Base-Backbone interact. energy: 3.628 local terms energy: -301.626977 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -65.049 flat angles C4'-P-C4' energy: -64.359 flat angles P-C4'-P energy: -45.101 tors. eta vs tors. theta energy: -76.334 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1355.360127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.360127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.006875 (E_RNA) where: Base-Base interactions energy: -947.848 where: short stacking energy: -380.922 Base-Backbone interact. energy: -2.694 local terms energy: -405.464479 where: bonds (distance) C4'-P energy: -64.741 bonds (distance) P-C4' energy: -77.475 flat angles C4'-P-C4' energy: -84.468 flat angles P-C4'-P energy: -59.047 tors. eta vs tors. theta energy: -119.733 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: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1322.414511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.414511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.333548 (E_RNA) where: Base-Base interactions energy: -949.299 where: short stacking energy: -382.928 Base-Backbone interact. energy: -0.846 local terms energy: -373.188985 where: bonds (distance) C4'-P energy: -62.031 bonds (distance) P-C4' energy: -63.002 flat angles C4'-P-C4' energy: -82.287 flat angles P-C4'-P energy: -51.455 tors. eta vs tors. theta energy: -114.414 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: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1284.241186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.241186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.566414 (E_RNA) where: Base-Base interactions energy: -904.586 where: short stacking energy: -371.456 Base-Backbone interact. energy: -2.244 local terms energy: -378.736303 where: bonds (distance) C4'-P energy: -68.726 bonds (distance) P-C4' energy: -74.638 flat angles C4'-P-C4' energy: -69.424 flat angles P-C4'-P energy: -54.607 tors. eta vs tors. theta energy: -111.341 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1254.953288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.953288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.816733 (E_RNA) where: Base-Base interactions energy: -875.266 where: short stacking energy: -368.308 Base-Backbone interact. energy: -1.958 local terms energy: -378.592727 where: bonds (distance) C4'-P energy: -54.957 bonds (distance) P-C4' energy: -79.899 flat angles C4'-P-C4' energy: -76.199 flat angles P-C4'-P energy: -55.676 tors. eta vs tors. theta energy: -111.861 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1222.703564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.703564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.888794 (E_RNA) where: Base-Base interactions energy: -854.077 where: short stacking energy: -355.553 Base-Backbone interact. energy: -1.354 local terms energy: -368.457805 where: bonds (distance) C4'-P energy: -71.551 bonds (distance) P-C4' energy: -65.046 flat angles C4'-P-C4' energy: -63.891 flat angles P-C4'-P energy: -58.855 tors. eta vs tors. theta energy: -109.114 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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1121.840938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.840938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.401229 (E_RNA) where: Base-Base interactions energy: -790.038 where: short stacking energy: -320.829 Base-Backbone interact. energy: -1.681 local terms energy: -333.682491 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -83.001 flat angles P-C4'-P energy: -41.913 tors. eta vs tors. theta energy: -102.714 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1106.860977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.860977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.687762 (E_RNA) where: Base-Base interactions energy: -770.129 where: short stacking energy: -336.875 Base-Backbone interact. energy: 0.962 local terms energy: -338.520511 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -68.524 flat angles C4'-P-C4' energy: -81.171 flat angles P-C4'-P energy: -51.004 tors. eta vs tors. theta energy: -104.708 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1096.780482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.780482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.613467 (E_RNA) where: Base-Base interactions energy: -771.647 where: short stacking energy: -335.256 Base-Backbone interact. energy: -1.357 local terms energy: -324.609328 where: bonds (distance) C4'-P energy: -73.142 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -72.949 flat angles P-C4'-P energy: -49.126 tors. eta vs tors. theta energy: -96.602 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -955.971215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.971215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.604785 (E_RNA) where: Base-Base interactions energy: -669.430 where: short stacking energy: -263.824 Base-Backbone interact. energy: -0.370 local terms energy: -286.804628 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -60.770 flat angles C4'-P-C4' energy: -64.491 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -80.048 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -946.461418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.461418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.597840 (E_RNA) where: Base-Base interactions energy: -677.182 where: short stacking energy: -286.882 Base-Backbone interact. energy: 1.115 local terms energy: -272.530709 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -62.974 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -75.226 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: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1339.294663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.294663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.248142 (E_RNA) where: Base-Base interactions energy: -932.256 where: short stacking energy: -379.022 Base-Backbone interact. energy: -2.480 local terms energy: -405.512532 where: bonds (distance) C4'-P energy: -72.723 bonds (distance) P-C4' energy: -72.948 flat angles C4'-P-C4' energy: -83.600 flat angles P-C4'-P energy: -56.657 tors. eta vs tors. theta energy: -119.585 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1323.351608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.351608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.271448 (E_RNA) where: Base-Base interactions energy: -942.985 where: short stacking energy: -381.186 Base-Backbone interact. energy: 0.032 local terms energy: -381.318667 where: bonds (distance) C4'-P energy: -66.518 bonds (distance) P-C4' energy: -67.432 flat angles C4'-P-C4' energy: -83.128 flat angles P-C4'-P energy: -46.111 tors. eta vs tors. theta energy: -118.129 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: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1293.569873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.569873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.010743 (E_RNA) where: Base-Base interactions energy: -926.270 where: short stacking energy: -370.242 Base-Backbone interact. energy: -1.526 local terms energy: -366.213849 where: bonds (distance) C4'-P energy: -62.603 bonds (distance) P-C4' energy: -58.414 flat angles C4'-P-C4' energy: -82.135 flat angles P-C4'-P energy: -53.745 tors. eta vs tors. theta energy: -109.317 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: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1247.444889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.444889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.646014 (E_RNA) where: Base-Base interactions energy: -885.659 where: short stacking energy: -379.685 Base-Backbone interact. energy: -2.579 local terms energy: -360.408399 where: bonds (distance) C4'-P energy: -60.632 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -68.014 flat angles P-C4'-P energy: -56.624 tors. eta vs tors. theta energy: -122.246 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: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1221.476736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.476736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.369066 (E_RNA) where: Base-Base interactions energy: -865.904 where: short stacking energy: -367.632 Base-Backbone interact. energy: -1.146 local terms energy: -355.319253 where: bonds (distance) C4'-P energy: -54.983 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -80.833 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -113.127 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: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1181.034934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.034934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.833240 (E_RNA) where: Base-Base interactions energy: -808.070 where: short stacking energy: -346.219 Base-Backbone interact. energy: -1.403 local terms energy: -372.360465 where: bonds (distance) C4'-P energy: -60.980 bonds (distance) P-C4' energy: -71.302 flat angles C4'-P-C4' energy: -74.047 flat angles P-C4'-P energy: -55.972 tors. eta vs tors. theta energy: -110.059 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1118.031202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.031202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.857353 (E_RNA) where: Base-Base interactions energy: -776.299 where: short stacking energy: -335.805 Base-Backbone interact. energy: 0.892 local terms energy: -343.450660 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -59.943 flat angles C4'-P-C4' energy: -76.985 flat angles P-C4'-P energy: -45.565 tors. eta vs tors. theta energy: -106.050 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1092.926585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.926585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.661104 (E_RNA) where: Base-Base interactions energy: -732.752 where: short stacking energy: -321.981 Base-Backbone interact. energy: -0.492 local terms energy: -362.417682 where: bonds (distance) C4'-P energy: -59.888 bonds (distance) P-C4' energy: -70.714 flat angles C4'-P-C4' energy: -73.535 flat angles P-C4'-P energy: -59.413 tors. eta vs tors. theta energy: -98.867 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -995.130088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.130088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.114443 (E_RNA) where: Base-Base interactions energy: -689.716 where: short stacking energy: -299.070 Base-Backbone interact. energy: 0.222 local terms energy: -306.620720 where: bonds (distance) C4'-P energy: -59.240 bonds (distance) P-C4' energy: -61.255 flat angles C4'-P-C4' energy: -66.305 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -85.813 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: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -926.511204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.511204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.414015 (E_RNA) where: Base-Base interactions energy: -642.497 where: short stacking energy: -265.085 Base-Backbone interact. energy: 0.943 local terms energy: -285.860282 where: bonds (distance) C4'-P energy: -56.811 bonds (distance) P-C4' energy: -64.921 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -71.475 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1326.434834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.434834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.326094 (E_RNA) where: Base-Base interactions energy: -933.358 where: short stacking energy: -395.152 Base-Backbone interact. energy: -0.565 local terms energy: -393.403393 where: bonds (distance) C4'-P energy: -62.347 bonds (distance) P-C4' energy: -65.009 flat angles C4'-P-C4' energy: -88.944 flat angles P-C4'-P energy: -58.385 tors. eta vs tors. theta energy: -118.719 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: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1329.844098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.844098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.627871 (E_RNA) where: Base-Base interactions energy: -937.706 where: short stacking energy: -383.346 Base-Backbone interact. energy: -2.523 local terms energy: -390.398647 where: bonds (distance) C4'-P energy: -65.715 bonds (distance) P-C4' energy: -74.704 flat angles C4'-P-C4' energy: -78.970 flat angles P-C4'-P energy: -55.854 tors. eta vs tors. theta energy: -115.156 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: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1283.539764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.539764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.135317 (E_RNA) where: Base-Base interactions energy: -908.395 where: short stacking energy: -366.927 Base-Backbone interact. energy: -3.412 local terms energy: -372.327992 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -82.463 flat angles P-C4'-P energy: -65.571 tors. eta vs tors. theta energy: -108.810 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1253.919230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.919230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.315502 (E_RNA) where: Base-Base interactions energy: -879.396 where: short stacking energy: -358.800 Base-Backbone interact. energy: -1.410 local terms energy: -373.508640 where: bonds (distance) C4'-P energy: -72.359 bonds (distance) P-C4' energy: -68.868 flat angles C4'-P-C4' energy: -78.669 flat angles P-C4'-P energy: -47.777 tors. eta vs tors. theta energy: -105.835 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: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1212.677808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.677808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.673821 (E_RNA) where: Base-Base interactions energy: -843.594 where: short stacking energy: -365.318 Base-Backbone interact. energy: -0.757 local terms energy: -369.323152 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -64.508 flat angles C4'-P-C4' energy: -81.551 flat angles P-C4'-P energy: -50.571 tors. eta vs tors. theta energy: -120.317 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1101.720215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.720215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.944817 (E_RNA) where: Base-Base interactions energy: -775.747 where: short stacking energy: -326.294 Base-Backbone interact. energy: -0.717 local terms energy: -326.481504 where: bonds (distance) C4'-P energy: -64.433 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -76.850 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -95.342 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1116.906776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.906776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.372232 (E_RNA) where: Base-Base interactions energy: -764.536 where: short stacking energy: -336.667 Base-Backbone interact. energy: 0.394 local terms energy: -356.230248 where: bonds (distance) C4'-P energy: -61.938 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -78.038 flat angles P-C4'-P energy: -56.865 tors. eta vs tors. theta energy: -103.675 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1027.075537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.075537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.273104 (E_RNA) where: Base-Base interactions energy: -703.866 where: short stacking energy: -294.980 Base-Backbone interact. energy: -2.015 local terms energy: -322.392126 where: bonds (distance) C4'-P energy: -61.519 bonds (distance) P-C4' energy: -67.161 flat angles C4'-P-C4' energy: -60.195 flat angles P-C4'-P energy: -50.635 tors. eta vs tors. theta energy: -82.882 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1071.918499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.918499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.783703 (E_RNA) where: Base-Base interactions energy: -739.649 where: short stacking energy: -310.084 Base-Backbone interact. energy: -0.358 local terms energy: -333.776302 where: bonds (distance) C4'-P energy: -64.285 bonds (distance) P-C4' energy: -66.910 flat angles C4'-P-C4' energy: -66.549 flat angles P-C4'-P energy: -47.112 tors. eta vs tors. theta energy: -88.920 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: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -953.819353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.819353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.797405 (E_RNA) where: Base-Base interactions energy: -677.617 where: short stacking energy: -278.401 Base-Backbone interact. energy: 0.583 local terms energy: -277.763570 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -53.666 flat angles C4'-P-C4' energy: -65.805 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -75.730 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1338.939438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.939438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.058736 (E_RNA) where: Base-Base interactions energy: -947.234 where: short stacking energy: -378.671 Base-Backbone interact. energy: -1.316 local terms energy: -391.509052 where: bonds (distance) C4'-P energy: -64.613 bonds (distance) P-C4' energy: -73.709 flat angles C4'-P-C4' energy: -84.096 flat angles P-C4'-P energy: -53.172 tors. eta vs tors. theta energy: -115.919 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1310.383121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.383121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.074866 (E_RNA) where: Base-Base interactions energy: -927.332 where: short stacking energy: -388.427 Base-Backbone interact. energy: -0.953 local terms energy: -383.790017 where: bonds (distance) C4'-P energy: -70.023 bonds (distance) P-C4' energy: -66.908 flat angles C4'-P-C4' energy: -83.167 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -116.361 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1264.553714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.553714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.198551 (E_RNA) where: Base-Base interactions energy: -883.858 where: short stacking energy: -359.190 Base-Backbone interact. energy: 1.429 local terms energy: -382.769954 where: bonds (distance) C4'-P energy: -64.833 bonds (distance) P-C4' energy: -76.654 flat angles C4'-P-C4' energy: -83.653 flat angles P-C4'-P energy: -50.478 tors. eta vs tors. theta energy: -107.153 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1259.038232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.038232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.538246 (E_RNA) where: Base-Base interactions energy: -898.782 where: short stacking energy: -375.898 Base-Backbone interact. energy: -1.844 local terms energy: -358.912869 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -66.704 flat angles C4'-P-C4' energy: -77.696 flat angles P-C4'-P energy: -47.838 tors. eta vs tors. theta energy: -107.931 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: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1218.822386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.822386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.598567 (E_RNA) where: Base-Base interactions energy: -850.277 where: short stacking energy: -369.940 Base-Backbone interact. energy: -0.646 local terms energy: -368.675928 where: bonds (distance) C4'-P energy: -72.568 bonds (distance) P-C4' energy: -64.348 flat angles C4'-P-C4' energy: -66.615 flat angles P-C4'-P energy: -53.816 tors. eta vs tors. theta energy: -111.328 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1124.388489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.388489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.158872 (E_RNA) where: Base-Base interactions energy: -812.610 where: short stacking energy: -336.316 Base-Backbone interact. energy: -0.988 local terms energy: -312.560882 where: bonds (distance) C4'-P energy: -56.316 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -64.258 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -99.165 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: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1139.950025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.950025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.625250 (E_RNA) where: Base-Base interactions energy: -784.740 where: short stacking energy: -327.581 Base-Backbone interact. energy: -1.428 local terms energy: -354.457208 where: bonds (distance) C4'-P energy: -65.739 bonds (distance) P-C4' energy: -64.924 flat angles C4'-P-C4' energy: -71.234 flat angles P-C4'-P energy: -53.815 tors. eta vs tors. theta energy: -98.746 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -991.162688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.162688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.455840 (E_RNA) where: Base-Base interactions energy: -679.259 where: short stacking energy: -296.881 Base-Backbone interact. energy: -0.683 local terms energy: -311.513699 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -66.333 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -91.556 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1076.088157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.088157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.772562 (E_RNA) where: Base-Base interactions energy: -730.465 where: short stacking energy: -306.215 Base-Backbone interact. energy: 0.903 local terms energy: -348.210418 where: bonds (distance) C4'-P energy: -67.460 bonds (distance) P-C4' energy: -65.474 flat angles C4'-P-C4' energy: -73.343 flat angles P-C4'-P energy: -45.563 tors. eta vs tors. theta energy: -96.371 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: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -941.501001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.501001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.444119 (E_RNA) where: Base-Base interactions energy: -644.072 where: short stacking energy: -256.428 Base-Backbone interact. energy: 2.087 local terms energy: -301.459213 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -63.330 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -82.984 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1344.646752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.646752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.450401 (E_RNA) where: Base-Base interactions energy: -938.552 where: short stacking energy: -388.871 Base-Backbone interact. energy: 0.013 local terms energy: -406.910654 where: bonds (distance) C4'-P energy: -74.323 bonds (distance) P-C4' energy: -73.865 flat angles C4'-P-C4' energy: -82.506 flat angles P-C4'-P energy: -64.170 tors. eta vs tors. theta energy: -112.047 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1300.516443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.516443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.187074 (E_RNA) where: Base-Base interactions energy: -925.794 where: short stacking energy: -378.840 Base-Backbone interact. energy: -2.240 local terms energy: -373.153186 where: bonds (distance) C4'-P energy: -72.409 bonds (distance) P-C4' energy: -64.547 flat angles C4'-P-C4' energy: -68.727 flat angles P-C4'-P energy: -52.135 tors. eta vs tors. theta energy: -115.336 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1282.048415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.048415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.813091 (E_RNA) where: Base-Base interactions energy: -913.095 where: short stacking energy: -365.559 Base-Backbone interact. energy: -1.879 local terms energy: -367.839828 where: bonds (distance) C4'-P energy: -62.695 bonds (distance) P-C4' energy: -65.635 flat angles C4'-P-C4' energy: -77.762 flat angles P-C4'-P energy: -49.743 tors. eta vs tors. theta energy: -112.004 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1251.934616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.934616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.460496 (E_RNA) where: Base-Base interactions energy: -875.015 where: short stacking energy: -359.864 Base-Backbone interact. energy: -1.610 local terms energy: -375.835527 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -64.531 flat angles C4'-P-C4' energy: -86.125 flat angles P-C4'-P energy: -45.464 tors. eta vs tors. theta energy: -118.986 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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1194.216812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.216812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.731196 (E_RNA) where: Base-Base interactions energy: -844.768 where: short stacking energy: -361.116 Base-Backbone interact. energy: 1.971 local terms energy: -351.933892 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -56.865 flat angles C4'-P-C4' energy: -82.283 flat angles P-C4'-P energy: -55.510 tors. eta vs tors. theta energy: -108.696 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1113.787625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.787625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.666425 (E_RNA) where: Base-Base interactions energy: -794.694 where: short stacking energy: -319.627 Base-Backbone interact. energy: -1.806 local terms energy: -319.166881 where: bonds (distance) C4'-P energy: -60.929 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -93.711 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1125.075817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.075817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.310515 (E_RNA) where: Base-Base interactions energy: -779.884 where: short stacking energy: -324.905 Base-Backbone interact. energy: -0.506 local terms energy: -345.921022 where: bonds (distance) C4'-P energy: -57.686 bonds (distance) P-C4' energy: -66.461 flat angles C4'-P-C4' energy: -71.908 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -104.863 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1067.374648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.374648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.313213 (E_RNA) where: Base-Base interactions energy: -752.851 where: short stacking energy: -335.623 Base-Backbone interact. energy: 1.589 local terms energy: -321.051723 where: bonds (distance) C4'-P energy: -57.996 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -72.711 flat angles P-C4'-P energy: -45.655 tors. eta vs tors. theta energy: -89.832 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -992.303853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.303853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.026777 (E_RNA) where: Base-Base interactions energy: -668.911 where: short stacking energy: -283.365 Base-Backbone interact. energy: -0.931 local terms energy: -324.185567 where: bonds (distance) C4'-P energy: -67.665 bonds (distance) P-C4' energy: -64.716 flat angles C4'-P-C4' energy: -71.592 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -79.847 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: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -981.686578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.686578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.092138 (E_RNA) where: Base-Base interactions energy: -669.243 where: short stacking energy: -276.917 Base-Backbone interact. energy: -0.728 local terms energy: -314.121238 where: bonds (distance) C4'-P energy: -60.833 bonds (distance) P-C4' energy: -65.059 flat angles C4'-P-C4' energy: -73.195 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -86.690 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1328.011866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.011866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.755229 (E_RNA) where: Base-Base interactions energy: -943.678 where: short stacking energy: -387.900 Base-Backbone interact. energy: -1.683 local terms energy: -383.394722 where: bonds (distance) C4'-P energy: -58.739 bonds (distance) P-C4' energy: -70.839 flat angles C4'-P-C4' energy: -81.328 flat angles P-C4'-P energy: -55.969 tors. eta vs tors. theta energy: -116.519 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1322.362371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.362371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.139740 (E_RNA) where: Base-Base interactions energy: -923.927 where: short stacking energy: -384.649 Base-Backbone interact. energy: -1.593 local terms energy: -397.620416 where: bonds (distance) C4'-P energy: -69.398 bonds (distance) P-C4' energy: -71.468 flat angles C4'-P-C4' energy: -89.241 flat angles P-C4'-P energy: -54.389 tors. eta vs tors. theta energy: -113.125 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: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1287.354838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.354838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.642564 (E_RNA) where: Base-Base interactions energy: -919.802 where: short stacking energy: -370.116 Base-Backbone interact. energy: -0.608 local terms energy: -367.232504 where: bonds (distance) C4'-P energy: -63.595 bonds (distance) P-C4' energy: -62.831 flat angles C4'-P-C4' energy: -78.853 flat angles P-C4'-P energy: -54.235 tors. eta vs tors. theta energy: -107.718 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1248.637130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.637130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.374097 (E_RNA) where: Base-Base interactions energy: -874.379 where: short stacking energy: -363.803 Base-Backbone interact. energy: -2.892 local terms energy: -372.102944 where: bonds (distance) C4'-P energy: -64.639 bonds (distance) P-C4' energy: -73.769 flat angles C4'-P-C4' energy: -72.796 flat angles P-C4'-P energy: -52.141 tors. eta vs tors. theta energy: -108.758 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: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1199.529220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.529220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.677776 (E_RNA) where: Base-Base interactions energy: -840.498 where: short stacking energy: -352.943 Base-Backbone interact. energy: -2.488 local terms energy: -357.692200 where: bonds (distance) C4'-P energy: -62.085 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -70.875 flat angles P-C4'-P energy: -50.279 tors. eta vs tors. theta energy: -104.615 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1123.906298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.906298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.127373 (E_RNA) where: Base-Base interactions energy: -796.939 where: short stacking energy: -316.835 Base-Backbone interact. energy: -0.564 local terms energy: -327.624435 where: bonds (distance) C4'-P energy: -58.236 bonds (distance) P-C4' energy: -57.701 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -96.845 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1117.400338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.400338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.423411 (E_RNA) where: Base-Base interactions energy: -771.936 where: short stacking energy: -324.211 Base-Backbone interact. energy: 0.787 local terms energy: -348.274311 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -73.638 flat angles C4'-P-C4' energy: -68.554 flat angles P-C4'-P energy: -51.127 tors. eta vs tors. theta energy: -103.920 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: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1040.926168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.926168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.228946 (E_RNA) where: Base-Base interactions energy: -724.699 where: short stacking energy: -315.396 Base-Backbone interact. energy: -0.343 local terms energy: -317.187656 where: bonds (distance) C4'-P energy: -62.872 bonds (distance) P-C4' energy: -58.080 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -45.377 tors. eta vs tors. theta energy: -93.087 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -991.479281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.479281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.100994 (E_RNA) where: Base-Base interactions energy: -660.777 where: short stacking energy: -252.375 Base-Backbone interact. energy: 2.517 local terms energy: -333.841322 where: bonds (distance) C4'-P energy: -64.818 bonds (distance) P-C4' energy: -71.896 flat angles C4'-P-C4' energy: -77.905 flat angles P-C4'-P energy: -45.000 tors. eta vs tors. theta energy: -74.223 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: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -944.339039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.339039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.102436 (E_RNA) where: Base-Base interactions energy: -676.108 where: short stacking energy: -279.678 Base-Backbone interact. energy: -1.673 local terms energy: -267.320777 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -64.681 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -79.020 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: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1318.551653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.551653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.007331 (E_RNA) where: Base-Base interactions energy: -928.319 where: short stacking energy: -378.315 Base-Backbone interact. energy: -0.924 local terms energy: -390.764004 where: bonds (distance) C4'-P energy: -74.321 bonds (distance) P-C4' energy: -72.292 flat angles C4'-P-C4' energy: -74.045 flat angles P-C4'-P energy: -50.593 tors. eta vs tors. theta energy: -119.513 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: 441 Temperature: 0.950000 Total energy: -1346.846267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.846267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.692696 (E_RNA) where: Base-Base interactions energy: -940.259 where: short stacking energy: -382.838 Base-Backbone interact. energy: -2.118 local terms energy: -407.315463 where: bonds (distance) C4'-P energy: -74.148 bonds (distance) P-C4' energy: -75.097 flat angles C4'-P-C4' energy: -84.233 flat angles P-C4'-P energy: -54.713 tors. eta vs tors. theta energy: -119.124 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1286.264594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.264594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.392022 (E_RNA) where: Base-Base interactions energy: -906.889 where: short stacking energy: -363.650 Base-Backbone interact. energy: 0.350 local terms energy: -380.852121 where: bonds (distance) C4'-P energy: -73.308 bonds (distance) P-C4' energy: -65.701 flat angles C4'-P-C4' energy: -73.535 flat angles P-C4'-P energy: -48.573 tors. eta vs tors. theta energy: -119.734 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: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1219.887055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.887055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.421976 (E_RNA) where: Base-Base interactions energy: -853.732 where: short stacking energy: -359.876 Base-Backbone interact. energy: -1.260 local terms energy: -365.430099 where: bonds (distance) C4'-P energy: -61.300 bonds (distance) P-C4' energy: -65.973 flat angles C4'-P-C4' energy: -81.092 flat angles P-C4'-P energy: -49.461 tors. eta vs tors. theta energy: -107.604 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1241.315552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.315552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.886746 (E_RNA) where: Base-Base interactions energy: -878.125 where: short stacking energy: -355.213 Base-Backbone interact. energy: -3.050 local terms energy: -361.711793 where: bonds (distance) C4'-P energy: -67.117 bonds (distance) P-C4' energy: -68.774 flat angles C4'-P-C4' energy: -66.912 flat angles P-C4'-P energy: -52.794 tors. eta vs tors. theta energy: -106.116 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: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1136.744425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.744425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.333467 (E_RNA) where: Base-Base interactions energy: -798.557 where: short stacking energy: -322.129 Base-Backbone interact. energy: -0.709 local terms energy: -340.067228 where: bonds (distance) C4'-P energy: -56.662 bonds (distance) P-C4' energy: -61.517 flat angles C4'-P-C4' energy: -66.979 flat angles P-C4'-P energy: -57.079 tors. eta vs tors. theta energy: -97.830 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1138.871695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.871695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.084228 (E_RNA) where: Base-Base interactions energy: -796.433 where: short stacking energy: -336.731 Base-Backbone interact. energy: -1.918 local terms energy: -341.733663 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -60.005 flat angles C4'-P-C4' energy: -66.195 flat angles P-C4'-P energy: -56.697 tors. eta vs tors. theta energy: -111.157 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: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1006.162741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.162741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.256137 (E_RNA) where: Base-Base interactions energy: -695.950 where: short stacking energy: -284.752 Base-Backbone interact. energy: -0.960 local terms energy: -310.345948 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -67.640 flat angles P-C4'-P energy: -51.934 tors. eta vs tors. theta energy: -87.752 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -991.130790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.130790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.287515 (E_RNA) where: Base-Base interactions energy: -704.961 where: short stacking energy: -290.889 Base-Backbone interact. energy: 1.597 local terms energy: -289.924313 where: bonds (distance) C4'-P energy: -61.682 bonds (distance) P-C4' energy: -68.666 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -73.700 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: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -984.423562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.423562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.089633 (E_RNA) where: Base-Base interactions energy: -688.701 where: short stacking energy: -286.375 Base-Backbone interact. energy: -1.217 local terms energy: -295.171828 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -66.763 flat angles C4'-P-C4' energy: -66.279 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -73.757 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1324.127596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.127596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.122651 (E_RNA) where: Base-Base interactions energy: -949.625 where: short stacking energy: -379.736 Base-Backbone interact. energy: -1.868 local terms energy: -373.630373 where: bonds (distance) C4'-P energy: -68.632 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -81.588 flat angles P-C4'-P energy: -48.575 tors. eta vs tors. theta energy: -116.883 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1327.397789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.397789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.332592 (E_RNA) where: Base-Base interactions energy: -948.357 where: short stacking energy: -371.584 Base-Backbone interact. energy: -0.369 local terms energy: -379.606586 where: bonds (distance) C4'-P energy: -73.552 bonds (distance) P-C4' energy: -68.897 flat angles C4'-P-C4' energy: -73.423 flat angles P-C4'-P energy: -49.955 tors. eta vs tors. theta energy: -113.780 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: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1282.164708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.164708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.760021 (E_RNA) where: Base-Base interactions energy: -898.119 where: short stacking energy: -390.204 Base-Backbone interact. energy: 0.448 local terms energy: -385.088748 where: bonds (distance) C4'-P energy: -76.671 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -82.973 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -119.373 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: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1253.914950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.914950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.191892 (E_RNA) where: Base-Base interactions energy: -890.162 where: short stacking energy: -364.130 Base-Backbone interact. energy: 0.005 local terms energy: -364.034494 where: bonds (distance) C4'-P energy: -58.440 bonds (distance) P-C4' energy: -66.852 flat angles C4'-P-C4' energy: -73.916 flat angles P-C4'-P energy: -51.135 tors. eta vs tors. theta energy: -113.691 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: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1173.869561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.869561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.021972 (E_RNA) where: Base-Base interactions energy: -832.354 where: short stacking energy: -338.993 Base-Backbone interact. energy: -1.934 local terms energy: -340.734180 where: bonds (distance) C4'-P energy: -59.106 bonds (distance) P-C4' energy: -55.544 flat angles C4'-P-C4' energy: -74.841 flat angles P-C4'-P energy: -48.975 tors. eta vs tors. theta energy: -102.268 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1224.515866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.515866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.935200 (E_RNA) where: Base-Base interactions energy: -862.316 where: short stacking energy: -352.644 Base-Backbone interact. energy: -1.113 local terms energy: -362.506323 where: bonds (distance) C4'-P energy: -66.497 bonds (distance) P-C4' energy: -63.252 flat angles C4'-P-C4' energy: -72.928 flat angles P-C4'-P energy: -50.930 tors. eta vs tors. theta energy: -108.900 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: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1113.710836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.710836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.522591 (E_RNA) where: Base-Base interactions energy: -788.883 where: short stacking energy: -327.344 Base-Backbone interact. energy: -1.274 local terms energy: -324.365815 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -62.248 flat angles C4'-P-C4' energy: -68.817 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -102.127 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1052.841188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.841188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.567501 (E_RNA) where: Base-Base interactions energy: -730.194 where: short stacking energy: -295.693 Base-Backbone interact. energy: -0.717 local terms energy: -323.656716 where: bonds (distance) C4'-P energy: -66.575 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -47.091 tors. eta vs tors. theta energy: -92.178 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: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -977.432766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.432766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.146955 (E_RNA) where: Base-Base interactions energy: -677.500 where: short stacking energy: -302.292 Base-Backbone interact. energy: -0.339 local terms energy: -301.307668 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -68.278 flat angles P-C4'-P energy: -47.377 tors. eta vs tors. theta energy: -83.668 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: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -953.052452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.052452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.753274 (E_RNA) where: Base-Base interactions energy: -664.519 where: short stacking energy: -271.668 Base-Backbone interact. energy: 0.283 local terms energy: -290.517261 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -67.286 flat angles C4'-P-C4' energy: -67.919 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -72.519 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: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1322.419707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.419707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.898058 (E_RNA) where: Base-Base interactions energy: -933.155 where: short stacking energy: -368.333 Base-Backbone interact. energy: -1.085 local terms energy: -388.658057 where: bonds (distance) C4'-P energy: -76.689 bonds (distance) P-C4' energy: -74.259 flat angles C4'-P-C4' energy: -76.044 flat angles P-C4'-P energy: -50.754 tors. eta vs tors. theta energy: -110.913 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1325.946461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.946461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.075737 (E_RNA) where: Base-Base interactions energy: -936.942 where: short stacking energy: -371.505 Base-Backbone interact. energy: -0.757 local terms energy: -389.375922 where: bonds (distance) C4'-P energy: -67.042 bonds (distance) P-C4' energy: -76.589 flat angles C4'-P-C4' energy: -82.022 flat angles P-C4'-P energy: -53.334 tors. eta vs tors. theta energy: -110.389 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: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1252.271241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.271241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.394032 (E_RNA) where: Base-Base interactions energy: -870.092 where: short stacking energy: -376.438 Base-Backbone interact. energy: -1.406 local terms energy: -380.896507 where: bonds (distance) C4'-P energy: -71.579 bonds (distance) P-C4' energy: -63.837 flat angles C4'-P-C4' energy: -75.452 flat angles P-C4'-P energy: -63.593 tors. eta vs tors. theta energy: -106.436 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1248.203476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.203476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.784683 (E_RNA) where: Base-Base interactions energy: -889.515 where: short stacking energy: -374.684 Base-Backbone interact. energy: -1.803 local terms energy: -357.465785 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -71.663 flat angles C4'-P-C4' energy: -85.929 flat angles P-C4'-P energy: -47.853 tors. eta vs tors. theta energy: -108.840 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1172.656675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.656675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.034898 (E_RNA) where: Base-Base interactions energy: -837.800 where: short stacking energy: -360.678 Base-Backbone interact. energy: -0.343 local terms energy: -335.892689 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -75.981 flat angles P-C4'-P energy: -47.374 tors. eta vs tors. theta energy: -101.861 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1210.615371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.615371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.500600 (E_RNA) where: Base-Base interactions energy: -859.640 where: short stacking energy: -348.682 Base-Backbone interact. energy: -0.295 local terms energy: -351.564840 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -66.944 flat angles C4'-P-C4' energy: -68.346 flat angles P-C4'-P energy: -54.302 tors. eta vs tors. theta energy: -106.947 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: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1124.829703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.829703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.826435 (E_RNA) where: Base-Base interactions energy: -786.918 where: short stacking energy: -325.475 Base-Backbone interact. energy: -0.843 local terms energy: -338.065892 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -64.727 flat angles C4'-P-C4' energy: -67.487 flat angles P-C4'-P energy: -50.172 tors. eta vs tors. theta energy: -101.830 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: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1048.690695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.690695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.544415 (E_RNA) where: Base-Base interactions energy: -724.823 where: short stacking energy: -306.977 Base-Backbone interact. energy: -0.129 local terms energy: -324.592131 where: bonds (distance) C4'-P energy: -67.458 bonds (distance) P-C4' energy: -64.742 flat angles C4'-P-C4' energy: -71.203 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -88.292 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: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -992.846804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.846804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.660662 (E_RNA) where: Base-Base interactions energy: -692.524 where: short stacking energy: -295.574 Base-Backbone interact. energy: -1.180 local terms energy: -299.957558 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -66.925 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -95.534 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: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -932.491886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.491886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.477909 (E_RNA) where: Base-Base interactions energy: -677.535 where: short stacking energy: -288.201 Base-Backbone interact. energy: 1.460 local terms energy: -257.402579 where: bonds (distance) C4'-P energy: -59.148 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -71.631 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: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1369.056445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.056445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.095217 (E_RNA) where: Base-Base interactions energy: -972.141 where: short stacking energy: -389.123 Base-Backbone interact. energy: -1.620 local terms energy: -396.334138 where: bonds (distance) C4'-P energy: -72.319 bonds (distance) P-C4' energy: -72.855 flat angles C4'-P-C4' energy: -79.590 flat angles P-C4'-P energy: -53.332 tors. eta vs tors. theta energy: -118.239 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1301.008650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.008650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.982558 (E_RNA) where: Base-Base interactions energy: -918.432 where: short stacking energy: -389.452 Base-Backbone interact. energy: -0.553 local terms energy: -382.997709 where: bonds (distance) C4'-P energy: -65.861 bonds (distance) P-C4' energy: -64.738 flat angles C4'-P-C4' energy: -84.004 flat angles P-C4'-P energy: -50.952 tors. eta vs tors. theta energy: -117.443 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: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1264.749260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.749260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.593250 (E_RNA) where: Base-Base interactions energy: -896.047 where: short stacking energy: -370.714 Base-Backbone interact. energy: -0.730 local terms energy: -371.815468 where: bonds (distance) C4'-P energy: -73.991 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -74.759 flat angles P-C4'-P energy: -48.862 tors. eta vs tors. theta energy: -121.337 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1223.428345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.428345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.274904 (E_RNA) where: Base-Base interactions energy: -850.144 where: short stacking energy: -348.295 Base-Backbone interact. energy: -1.749 local terms energy: -373.382438 where: bonds (distance) C4'-P energy: -59.257 bonds (distance) P-C4' energy: -66.695 flat angles C4'-P-C4' energy: -77.773 flat angles P-C4'-P energy: -61.081 tors. eta vs tors. theta energy: -108.576 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: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1188.264522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.264522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.729951 (E_RNA) where: Base-Base interactions energy: -834.861 where: short stacking energy: -332.887 Base-Backbone interact. energy: -1.340 local terms energy: -353.529098 where: bonds (distance) C4'-P energy: -65.356 bonds (distance) P-C4' energy: -69.057 flat angles C4'-P-C4' energy: -74.982 flat angles P-C4'-P energy: -44.862 tors. eta vs tors. theta energy: -99.273 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1162.366134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.366134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.497958 (E_RNA) where: Base-Base interactions energy: -828.307 where: short stacking energy: -340.199 Base-Backbone interact. energy: -1.211 local terms energy: -332.979603 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -69.455 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -107.059 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1139.721224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.721224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.104701 (E_RNA) where: Base-Base interactions energy: -809.300 where: short stacking energy: -336.327 Base-Backbone interact. energy: 2.470 local terms energy: -334.274758 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -73.991 flat angles P-C4'-P energy: -47.835 tors. eta vs tors. theta energy: -103.485 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1047.993582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.993582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.485945 (E_RNA) where: Base-Base interactions energy: -714.711 where: short stacking energy: -307.943 Base-Backbone interact. energy: -0.709 local terms energy: -335.065467 where: bonds (distance) C4'-P energy: -64.174 bonds (distance) P-C4' energy: -63.757 flat angles C4'-P-C4' energy: -70.591 flat angles P-C4'-P energy: -51.103 tors. eta vs tors. theta energy: -85.441 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: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -995.893027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.893027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.615720 (E_RNA) where: Base-Base interactions energy: -683.852 where: short stacking energy: -290.529 Base-Backbone interact. energy: -0.236 local terms energy: -313.527951 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -96.074 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: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -968.326297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.326297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.073997 (E_RNA) where: Base-Base interactions energy: -661.839 where: short stacking energy: -287.003 Base-Backbone interact. energy: -1.597 local terms energy: -305.637997 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -71.740 flat angles C4'-P-C4' energy: -67.581 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -78.929 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1344.646176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.646176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.299081 (E_RNA) where: Base-Base interactions energy: -939.189 where: short stacking energy: -378.650 Base-Backbone interact. energy: -2.572 local terms energy: -403.538543 where: bonds (distance) C4'-P energy: -74.864 bonds (distance) P-C4' energy: -69.378 flat angles C4'-P-C4' energy: -85.899 flat angles P-C4'-P energy: -55.541 tors. eta vs tors. theta energy: -117.858 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: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1290.133155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.133155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.085859 (E_RNA) where: Base-Base interactions energy: -899.224 where: short stacking energy: -381.362 Base-Backbone interact. energy: -0.047 local terms energy: -391.814339 where: bonds (distance) C4'-P energy: -71.477 bonds (distance) P-C4' energy: -69.677 flat angles C4'-P-C4' energy: -76.478 flat angles P-C4'-P energy: -58.650 tors. eta vs tors. theta energy: -115.533 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1279.812478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.812478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.512007 (E_RNA) where: Base-Base interactions energy: -917.919 where: short stacking energy: -365.188 Base-Backbone interact. energy: -1.445 local terms energy: -363.148005 where: bonds (distance) C4'-P energy: -71.937 bonds (distance) P-C4' energy: -66.503 flat angles C4'-P-C4' energy: -71.857 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -118.091 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: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1255.935295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.935295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.664157 (E_RNA) where: Base-Base interactions energy: -894.643 where: short stacking energy: -383.798 Base-Backbone interact. energy: -1.019 local terms energy: -361.002470 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -65.667 flat angles C4'-P-C4' energy: -80.778 flat angles P-C4'-P energy: -50.403 tors. eta vs tors. theta energy: -117.292 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: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1215.002927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.002927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.122841 (E_RNA) where: Base-Base interactions energy: -853.764 where: short stacking energy: -336.262 Base-Backbone interact. energy: -0.801 local terms energy: -361.558232 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -69.746 flat angles C4'-P-C4' energy: -80.150 flat angles P-C4'-P energy: -58.229 tors. eta vs tors. theta energy: -101.810 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: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1174.770979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.770979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.304432 (E_RNA) where: Base-Base interactions energy: -832.181 where: short stacking energy: -351.036 Base-Backbone interact. energy: -1.272 local terms energy: -341.851885 where: bonds (distance) C4'-P energy: -54.569 bonds (distance) P-C4' energy: -60.427 flat angles C4'-P-C4' energy: -69.855 flat angles P-C4'-P energy: -49.590 tors. eta vs tors. theta energy: -107.410 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: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1138.363604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.363604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.930553 (E_RNA) where: Base-Base interactions energy: -801.477 where: short stacking energy: -317.982 Base-Backbone interact. energy: -0.937 local terms energy: -336.516996 where: bonds (distance) C4'-P energy: -63.929 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -75.144 flat angles P-C4'-P energy: -51.422 tors. eta vs tors. theta energy: -91.471 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1051.924752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.924752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.866579 (E_RNA) where: Base-Base interactions energy: -730.019 where: short stacking energy: -308.366 Base-Backbone interact. energy: -1.170 local terms energy: -321.677166 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -62.005 flat angles C4'-P-C4' energy: -63.767 flat angles P-C4'-P energy: -49.473 tors. eta vs tors. theta energy: -92.294 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: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -987.970572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.970572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.181247 (E_RNA) where: Base-Base interactions energy: -686.640 where: short stacking energy: -278.215 Base-Backbone interact. energy: -0.453 local terms energy: -303.087580 where: bonds (distance) C4'-P energy: -58.424 bonds (distance) P-C4' energy: -64.151 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -87.805 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -962.495442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.495442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.008321 (E_RNA) where: Base-Base interactions energy: -670.675 where: short stacking energy: -281.628 Base-Backbone interact. energy: -0.216 local terms energy: -294.117513 where: bonds (distance) C4'-P energy: -63.123 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -69.835 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -78.274 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1338.925931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.925931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.481727 (E_RNA) where: Base-Base interactions energy: -938.915 where: short stacking energy: -378.946 Base-Backbone interact. energy: -1.341 local terms energy: -399.225462 where: bonds (distance) C4'-P energy: -74.706 bonds (distance) P-C4' energy: -72.976 flat angles C4'-P-C4' energy: -79.128 flat angles P-C4'-P energy: -55.938 tors. eta vs tors. theta energy: -116.477 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1257.980536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.980536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.337466 (E_RNA) where: Base-Base interactions energy: -898.535 where: short stacking energy: -367.951 Base-Backbone interact. energy: -2.432 local terms energy: -357.369871 where: bonds (distance) C4'-P energy: -67.129 bonds (distance) P-C4' energy: -63.665 flat angles C4'-P-C4' energy: -71.732 flat angles P-C4'-P energy: -51.666 tors. eta vs tors. theta energy: -103.177 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: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1254.289277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.289277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.110386 (E_RNA) where: Base-Base interactions energy: -886.999 where: short stacking energy: -366.162 Base-Backbone interact. energy: -0.792 local terms energy: -367.319475 where: bonds (distance) C4'-P energy: -59.082 bonds (distance) P-C4' energy: -60.571 flat angles C4'-P-C4' energy: -77.632 flat angles P-C4'-P energy: -55.313 tors. eta vs tors. theta energy: -114.722 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1245.727629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.727629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.448632 (E_RNA) where: Base-Base interactions energy: -886.844 where: short stacking energy: -366.982 Base-Backbone interact. energy: -1.340 local terms energy: -358.264180 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -67.938 flat angles C4'-P-C4' energy: -78.167 flat angles P-C4'-P energy: -49.132 tors. eta vs tors. theta energy: -107.861 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1225.773573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.773573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.539612 (E_RNA) where: Base-Base interactions energy: -856.741 where: short stacking energy: -352.436 Base-Backbone interact. energy: -0.610 local terms energy: -369.188188 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -77.499 flat angles C4'-P-C4' energy: -72.366 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -112.339 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: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1152.868525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.868525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.486060 (E_RNA) where: Base-Base interactions energy: -804.611 where: short stacking energy: -351.254 Base-Backbone interact. energy: -1.822 local terms energy: -347.053315 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -64.016 flat angles C4'-P-C4' energy: -79.747 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -109.227 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: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1143.875922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.875922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.952471 (E_RNA) where: Base-Base interactions energy: -815.112 where: short stacking energy: -338.814 Base-Backbone interact. energy: -1.685 local terms energy: -328.155376 where: bonds (distance) C4'-P energy: -51.879 bonds (distance) P-C4' energy: -71.040 flat angles C4'-P-C4' energy: -63.177 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -103.780 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: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1056.734163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.734163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.344102 (E_RNA) where: Base-Base interactions energy: -717.380 where: short stacking energy: -299.630 Base-Backbone interact. energy: -1.437 local terms energy: -339.526802 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -70.794 flat angles C4'-P-C4' energy: -72.927 flat angles P-C4'-P energy: -57.673 tors. eta vs tors. theta energy: -83.542 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -987.115609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.115609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.562478 (E_RNA) where: Base-Base interactions energy: -687.611 where: short stacking energy: -282.450 Base-Backbone interact. energy: -0.781 local terms energy: -300.170582 where: bonds (distance) C4'-P energy: -60.825 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -72.385 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -72.967 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: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -950.406347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.406347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.679117 (E_RNA) where: Base-Base interactions energy: -635.328 where: short stacking energy: -258.528 Base-Backbone interact. energy: -0.067 local terms energy: -318.283460 where: bonds (distance) C4'-P energy: -63.262 bonds (distance) P-C4' energy: -69.416 flat angles C4'-P-C4' energy: -74.997 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -73.083 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: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1337.926718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.926718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.270889 (E_RNA) where: Base-Base interactions energy: -943.126 where: short stacking energy: -391.644 Base-Backbone interact. energy: -1.781 local terms energy: -393.363693 where: bonds (distance) C4'-P energy: -60.099 bonds (distance) P-C4' energy: -74.407 flat angles C4'-P-C4' energy: -85.429 flat angles P-C4'-P energy: -54.104 tors. eta vs tors. theta energy: -119.325 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1291.507715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.507715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.538052 (E_RNA) where: Base-Base interactions energy: -895.005 where: short stacking energy: -361.217 Base-Backbone interact. energy: -1.775 local terms energy: -395.757921 where: bonds (distance) C4'-P energy: -78.526 bonds (distance) P-C4' energy: -69.066 flat angles C4'-P-C4' energy: -81.477 flat angles P-C4'-P energy: -56.780 tors. eta vs tors. theta energy: -109.909 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1280.996612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.996612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.846993 (E_RNA) where: Base-Base interactions energy: -907.387 where: short stacking energy: -365.474 Base-Backbone interact. energy: -1.764 local terms energy: -372.695664 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -75.569 flat angles C4'-P-C4' energy: -81.832 flat angles P-C4'-P energy: -51.070 tors. eta vs tors. theta energy: -110.783 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: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1229.493650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.493650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.400632 (E_RNA) where: Base-Base interactions energy: -872.122 where: short stacking energy: -358.129 Base-Backbone interact. energy: -1.053 local terms energy: -357.225476 where: bonds (distance) C4'-P energy: -53.294 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -78.219 flat angles P-C4'-P energy: -56.361 tors. eta vs tors. theta energy: -110.907 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1239.092547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.092547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.062616 (E_RNA) where: Base-Base interactions energy: -880.785 where: short stacking energy: -343.172 Base-Backbone interact. energy: -2.050 local terms energy: -358.227352 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -64.502 flat angles C4'-P-C4' energy: -82.935 flat angles P-C4'-P energy: -48.082 tors. eta vs tors. theta energy: -105.233 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1169.271216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.271216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.885697 (E_RNA) where: Base-Base interactions energy: -814.737 where: short stacking energy: -338.847 Base-Backbone interact. energy: -1.304 local terms energy: -354.844481 where: bonds (distance) C4'-P energy: -64.178 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -71.215 flat angles P-C4'-P energy: -53.833 tors. eta vs tors. theta energy: -105.512 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: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1130.392976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.392976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.534674 (E_RNA) where: Base-Base interactions energy: -810.555 where: short stacking energy: -332.568 Base-Backbone interact. energy: -0.942 local terms energy: -320.038202 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -61.050 flat angles C4'-P-C4' energy: -64.381 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -102.599 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: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1065.408708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.408708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.446597 (E_RNA) where: Base-Base interactions energy: -730.176 where: short stacking energy: -306.878 Base-Backbone interact. energy: -1.074 local terms energy: -335.196599 where: bonds (distance) C4'-P energy: -59.770 bonds (distance) P-C4' energy: -64.187 flat angles C4'-P-C4' energy: -68.274 flat angles P-C4'-P energy: -45.418 tors. eta vs tors. theta energy: -97.547 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -978.164913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.164913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.046700 (E_RNA) where: Base-Base interactions energy: -681.051 where: short stacking energy: -290.190 Base-Backbone interact. energy: -0.754 local terms energy: -297.242137 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -60.619 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -48.563 tors. eta vs tors. theta energy: -78.272 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: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -941.595357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.595357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.628340 (E_RNA) where: Base-Base interactions energy: -656.365 where: short stacking energy: -278.642 Base-Backbone interact. energy: -1.510 local terms energy: -284.752839 where: bonds (distance) C4'-P energy: -58.866 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -84.051 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: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1335.902034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.902034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.621806 (E_RNA) where: Base-Base interactions energy: -935.413 where: short stacking energy: -386.689 Base-Backbone interact. energy: -0.329 local terms energy: -400.879839 where: bonds (distance) C4'-P energy: -72.411 bonds (distance) P-C4' energy: -70.691 flat angles C4'-P-C4' energy: -83.492 flat angles P-C4'-P energy: -60.258 tors. eta vs tors. theta energy: -114.028 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1330.518692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.518692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.736433 (E_RNA) where: Base-Base interactions energy: -942.151 where: short stacking energy: -366.176 Base-Backbone interact. energy: -0.628 local terms energy: -387.957956 where: bonds (distance) C4'-P energy: -67.793 bonds (distance) P-C4' energy: -68.417 flat angles C4'-P-C4' energy: -83.792 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -113.804 Dist. restrs. and SS energy: 0.218 (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: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1250.745879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.745879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.694938 (E_RNA) where: Base-Base interactions energy: -886.662 where: short stacking energy: -363.319 Base-Backbone interact. energy: -0.975 local terms energy: -364.058183 where: bonds (distance) C4'-P energy: -61.088 bonds (distance) P-C4' energy: -65.306 flat angles C4'-P-C4' energy: -73.989 flat angles P-C4'-P energy: -56.539 tors. eta vs tors. theta energy: -107.136 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1242.352305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.352305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.001913 (E_RNA) where: Base-Base interactions energy: -891.851 where: short stacking energy: -373.928 Base-Backbone interact. energy: -0.793 local terms energy: -350.357933 where: bonds (distance) C4'-P energy: -67.581 bonds (distance) P-C4' energy: -57.193 flat angles C4'-P-C4' energy: -77.067 flat angles P-C4'-P energy: -47.579 tors. eta vs tors. theta energy: -100.936 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1194.330639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.330639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.746188 (E_RNA) where: Base-Base interactions energy: -832.076 where: short stacking energy: -349.821 Base-Backbone interact. energy: -1.105 local terms energy: -362.565742 where: bonds (distance) C4'-P energy: -59.981 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -78.836 flat angles P-C4'-P energy: -60.942 tors. eta vs tors. theta energy: -104.319 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: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1189.652785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.652785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.055354 (E_RNA) where: Base-Base interactions energy: -850.359 where: short stacking energy: -337.412 Base-Backbone interact. energy: -1.994 local terms energy: -338.702680 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -69.037 flat angles C4'-P-C4' energy: -71.469 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -102.362 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1133.569463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.569463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.973705 (E_RNA) where: Base-Base interactions energy: -807.458 where: short stacking energy: -319.517 Base-Backbone interact. energy: -0.736 local terms energy: -326.780161 where: bonds (distance) C4'-P energy: -65.647 bonds (distance) P-C4' energy: -58.795 flat angles C4'-P-C4' energy: -69.355 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -97.451 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: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1068.926288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.926288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.771735 (E_RNA) where: Base-Base interactions energy: -749.720 where: short stacking energy: -322.875 Base-Backbone interact. energy: -0.526 local terms energy: -319.526199 where: bonds (distance) C4'-P energy: -61.459 bonds (distance) P-C4' energy: -59.498 flat angles C4'-P-C4' energy: -68.194 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -92.022 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: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1009.494575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.494575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.319233 (E_RNA) where: Base-Base interactions energy: -696.790 where: short stacking energy: -302.446 Base-Backbone interact. energy: 1.025 local terms energy: -314.554052 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -61.460 flat angles C4'-P-C4' energy: -69.717 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -88.501 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: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -937.534097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.534097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.356160 (E_RNA) where: Base-Base interactions energy: -676.210 where: short stacking energy: -258.328 Base-Backbone interact. energy: 0.438 local terms energy: -262.583902 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -60.087 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -71.154 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1324.799764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.799764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.439899 (E_RNA) where: Base-Base interactions energy: -921.696 where: short stacking energy: -378.346 Base-Backbone interact. energy: -0.355 local terms energy: -403.388279 where: bonds (distance) C4'-P energy: -71.499 bonds (distance) P-C4' energy: -78.391 flat angles C4'-P-C4' energy: -83.727 flat angles P-C4'-P energy: -53.855 tors. eta vs tors. theta energy: -115.917 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1332.044467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.044467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.845149 (E_RNA) where: Base-Base interactions energy: -959.483 where: short stacking energy: -381.871 Base-Backbone interact. energy: -2.022 local terms energy: -371.339504 where: bonds (distance) C4'-P energy: -62.718 bonds (distance) P-C4' energy: -68.509 flat angles C4'-P-C4' energy: -76.743 flat angles P-C4'-P energy: -53.072 tors. eta vs tors. theta energy: -110.298 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: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1255.018265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.018265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.808252 (E_RNA) where: Base-Base interactions energy: -864.499 where: short stacking energy: -361.137 Base-Backbone interact. energy: -1.380 local terms energy: -389.929220 where: bonds (distance) C4'-P energy: -66.225 bonds (distance) P-C4' energy: -77.059 flat angles C4'-P-C4' energy: -79.957 flat angles P-C4'-P energy: -58.070 tors. eta vs tors. theta energy: -108.618 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1241.747970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.747970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.035062 (E_RNA) where: Base-Base interactions energy: -868.049 where: short stacking energy: -371.011 Base-Backbone interact. energy: -1.495 local terms energy: -372.490775 where: bonds (distance) C4'-P energy: -63.588 bonds (distance) P-C4' energy: -62.618 flat angles C4'-P-C4' energy: -80.381 flat angles P-C4'-P energy: -55.023 tors. eta vs tors. theta energy: -110.881 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1215.559814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.559814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.338038 (E_RNA) where: Base-Base interactions energy: -857.539 where: short stacking energy: -341.835 Base-Backbone interact. energy: -1.335 local terms energy: -358.463589 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -66.708 flat angles C4'-P-C4' energy: -75.928 flat angles P-C4'-P energy: -53.983 tors. eta vs tors. theta energy: -106.631 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1184.367861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.367861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.302614 (E_RNA) where: Base-Base interactions energy: -828.770 where: short stacking energy: -357.778 Base-Backbone interact. energy: -2.185 local terms energy: -354.347440 where: bonds (distance) C4'-P energy: -72.650 bonds (distance) P-C4' energy: -61.172 flat angles C4'-P-C4' energy: -73.149 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -104.770 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1131.479666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.479666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.857942 (E_RNA) where: Base-Base interactions energy: -783.050 where: short stacking energy: -325.571 Base-Backbone interact. energy: 2.408 local terms energy: -352.215563 where: bonds (distance) C4'-P energy: -65.536 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -72.316 flat angles P-C4'-P energy: -48.532 tors. eta vs tors. theta energy: -108.127 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: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -998.885259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.885259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.632804 (E_RNA) where: Base-Base interactions energy: -690.111 where: short stacking energy: -287.214 Base-Backbone interact. energy: 0.241 local terms energy: -309.762935 where: bonds (distance) C4'-P energy: -62.017 bonds (distance) P-C4' energy: -60.419 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -86.647 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: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1021.481719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.481719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.736678 (E_RNA) where: Base-Base interactions energy: -724.128 where: short stacking energy: -298.084 Base-Backbone interact. energy: -0.065 local terms energy: -298.544280 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -57.790 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -87.668 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: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -963.843132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.843132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.550248 (E_RNA) where: Base-Base interactions energy: -683.620 where: short stacking energy: -279.899 Base-Backbone interact. energy: 1.406 local terms energy: -282.336270 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -42.480 tors. eta vs tors. theta energy: -74.368 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1328.468907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.468907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.077846 (E_RNA) where: Base-Base interactions energy: -915.275 where: short stacking energy: -381.148 Base-Backbone interact. energy: -0.137 local terms energy: -413.666069 where: bonds (distance) C4'-P energy: -78.590 bonds (distance) P-C4' energy: -81.133 flat angles C4'-P-C4' energy: -87.120 flat angles P-C4'-P energy: -48.116 tors. eta vs tors. theta energy: -118.708 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1305.945148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.945148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.592277 (E_RNA) where: Base-Base interactions energy: -927.779 where: short stacking energy: -368.104 Base-Backbone interact. energy: -1.522 local terms energy: -377.291126 where: bonds (distance) C4'-P energy: -61.610 bonds (distance) P-C4' energy: -69.995 flat angles C4'-P-C4' energy: -81.990 flat angles P-C4'-P energy: -47.973 tors. eta vs tors. theta energy: -115.723 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1249.455805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.455805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.326054 (E_RNA) where: Base-Base interactions energy: -873.851 where: short stacking energy: -356.187 Base-Backbone interact. energy: 0.254 local terms energy: -376.729274 where: bonds (distance) C4'-P energy: -64.905 bonds (distance) P-C4' energy: -68.319 flat angles C4'-P-C4' energy: -79.377 flat angles P-C4'-P energy: -52.204 tors. eta vs tors. theta energy: -111.925 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: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1241.678422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.678422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.597548 (E_RNA) where: Base-Base interactions energy: -873.426 where: short stacking energy: -359.013 Base-Backbone interact. energy: -0.699 local terms energy: -368.472114 where: bonds (distance) C4'-P energy: -62.437 bonds (distance) P-C4' energy: -71.385 flat angles C4'-P-C4' energy: -78.671 flat angles P-C4'-P energy: -46.215 tors. eta vs tors. theta energy: -109.764 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: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1198.772925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.772925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.772942 (E_RNA) where: Base-Base interactions energy: -837.510 where: short stacking energy: -331.903 Base-Backbone interact. energy: -1.031 local terms energy: -361.232161 where: bonds (distance) C4'-P energy: -62.563 bonds (distance) P-C4' energy: -69.246 flat angles C4'-P-C4' energy: -76.060 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -101.671 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1184.253894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.253894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.207819 (E_RNA) where: Base-Base interactions energy: -844.321 where: short stacking energy: -343.189 Base-Backbone interact. energy: -1.269 local terms energy: -339.617419 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -61.571 flat angles C4'-P-C4' energy: -69.887 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -107.631 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1133.673489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.673489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.573210 (E_RNA) where: Base-Base interactions energy: -786.675 where: short stacking energy: -328.157 Base-Backbone interact. energy: -1.355 local terms energy: -346.543518 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -64.100 flat angles C4'-P-C4' energy: -86.225 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -105.954 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1010.909806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.909806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.719063 (E_RNA) where: Base-Base interactions energy: -685.904 where: short stacking energy: -287.586 Base-Backbone interact. energy: -1.030 local terms energy: -324.784428 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -66.725 flat angles C4'-P-C4' energy: -70.859 flat angles P-C4'-P energy: -49.604 tors. eta vs tors. theta energy: -83.907 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: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1037.094612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.094612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.816232 (E_RNA) where: Base-Base interactions energy: -736.672 where: short stacking energy: -302.949 Base-Backbone interact. energy: 0.386 local terms energy: -303.529901 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -69.752 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -96.736 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -954.201838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.201838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.520633 (E_RNA) where: Base-Base interactions energy: -656.124 where: short stacking energy: -281.723 Base-Backbone interact. energy: -2.186 local terms energy: -299.211228 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -70.580 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -72.828 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1322.657003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.657003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.428925 (E_RNA) where: Base-Base interactions energy: -921.329 where: short stacking energy: -382.143 Base-Backbone interact. energy: -0.117 local terms energy: -401.983137 where: bonds (distance) C4'-P energy: -63.187 bonds (distance) P-C4' energy: -66.347 flat angles C4'-P-C4' energy: -85.334 flat angles P-C4'-P energy: -66.536 tors. eta vs tors. theta energy: -120.580 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1295.740806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.740806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.533748 (E_RNA) where: Base-Base interactions energy: -919.754 where: short stacking energy: -376.694 Base-Backbone interact. energy: -1.111 local terms energy: -377.667957 where: bonds (distance) C4'-P energy: -75.182 bonds (distance) P-C4' energy: -71.894 flat angles C4'-P-C4' energy: -76.757 flat angles P-C4'-P energy: -43.907 tors. eta vs tors. theta energy: -109.929 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1263.979886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.979886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.285271 (E_RNA) where: Base-Base interactions energy: -894.080 where: short stacking energy: -375.923 Base-Backbone interact. energy: -1.405 local terms energy: -369.799990 where: bonds (distance) C4'-P energy: -60.240 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -77.631 flat angles P-C4'-P energy: -56.539 tors. eta vs tors. theta energy: -114.295 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: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1243.430499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.430499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.331960 (E_RNA) where: Base-Base interactions energy: -889.123 where: short stacking energy: -357.163 Base-Backbone interact. energy: -1.313 local terms energy: -353.895882 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -64.411 flat angles C4'-P-C4' energy: -79.689 flat angles P-C4'-P energy: -48.857 tors. eta vs tors. theta energy: -108.515 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: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1225.153082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.153082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.786096 (E_RNA) where: Base-Base interactions energy: -853.266 where: short stacking energy: -356.246 Base-Backbone interact. energy: -1.293 local terms energy: -372.227518 where: bonds (distance) C4'-P energy: -70.286 bonds (distance) P-C4' energy: -66.426 flat angles C4'-P-C4' energy: -72.690 flat angles P-C4'-P energy: -50.233 tors. eta vs tors. theta energy: -112.593 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: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1179.690672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.690672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.087886 (E_RNA) where: Base-Base interactions energy: -820.003 where: short stacking energy: -345.945 Base-Backbone interact. energy: -3.155 local terms energy: -357.929242 where: bonds (distance) C4'-P energy: -69.238 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -73.405 flat angles P-C4'-P energy: -57.597 tors. eta vs tors. theta energy: -108.004 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1100.197893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.197893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.298361 (E_RNA) where: Base-Base interactions energy: -781.273 where: short stacking energy: -350.160 Base-Backbone interact. energy: 0.292 local terms energy: -320.317328 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -73.778 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -96.308 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: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1017.841748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.841748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.977291 (E_RNA) where: Base-Base interactions energy: -731.803 where: short stacking energy: -287.226 Base-Backbone interact. energy: 0.579 local terms energy: -287.753475 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -64.017 flat angles C4'-P-C4' energy: -62.135 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -76.009 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1006.024457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.024457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.742402 (E_RNA) where: Base-Base interactions energy: -692.932 where: short stacking energy: -286.342 Base-Backbone interact. energy: 0.073 local terms energy: -314.883344 where: bonds (distance) C4'-P energy: -69.386 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -46.713 tors. eta vs tors. theta energy: -82.915 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: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -950.981805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.981805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.263226 (E_RNA) where: Base-Base interactions energy: -677.340 where: short stacking energy: -291.352 Base-Backbone interact. energy: 3.007 local terms energy: -277.929986 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -80.218 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1315.946997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.946997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.875769 (E_RNA) where: Base-Base interactions energy: -920.070 where: short stacking energy: -390.305 Base-Backbone interact. energy: 2.252 local terms energy: -400.058055 where: bonds (distance) C4'-P energy: -65.553 bonds (distance) P-C4' energy: -70.519 flat angles C4'-P-C4' energy: -87.860 flat angles P-C4'-P energy: -50.371 tors. eta vs tors. theta energy: -125.755 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1288.920494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.920494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.449169 (E_RNA) where: Base-Base interactions energy: -909.191 where: short stacking energy: -375.389 Base-Backbone interact. energy: 0.165 local terms energy: -380.422867 where: bonds (distance) C4'-P energy: -66.229 bonds (distance) P-C4' energy: -73.007 flat angles C4'-P-C4' energy: -85.115 flat angles P-C4'-P energy: -46.447 tors. eta vs tors. theta energy: -109.625 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1272.058621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.058621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.118604 (E_RNA) where: Base-Base interactions energy: -869.664 where: short stacking energy: -371.008 Base-Backbone interact. energy: -1.475 local terms energy: -402.980038 where: bonds (distance) C4'-P energy: -76.400 bonds (distance) P-C4' energy: -76.403 flat angles C4'-P-C4' energy: -80.006 flat angles P-C4'-P energy: -50.218 tors. eta vs tors. theta energy: -119.954 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: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1245.686364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.686364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.595934 (E_RNA) where: Base-Base interactions energy: -881.656 where: short stacking energy: -369.723 Base-Backbone interact. energy: -0.906 local terms energy: -364.033533 where: bonds (distance) C4'-P energy: -73.655 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -80.029 flat angles P-C4'-P energy: -48.189 tors. eta vs tors. theta energy: -104.957 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: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1184.904120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.904120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.703873 (E_RNA) where: Base-Base interactions energy: -822.686 where: short stacking energy: -359.757 Base-Backbone interact. energy: -0.883 local terms energy: -362.134874 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -82.673 flat angles P-C4'-P energy: -48.688 tors. eta vs tors. theta energy: -114.485 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: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1224.906583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.906583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.003688 (E_RNA) where: Base-Base interactions energy: -865.209 where: short stacking energy: -379.146 Base-Backbone interact. energy: -1.193 local terms energy: -359.602243 where: bonds (distance) C4'-P energy: -56.643 bonds (distance) P-C4' energy: -66.421 flat angles C4'-P-C4' energy: -75.713 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -116.693 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: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1131.264597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.264597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.094885 (E_RNA) where: Base-Base interactions energy: -793.416 where: short stacking energy: -337.073 Base-Backbone interact. energy: 2.804 local terms energy: -342.483335 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -78.496 flat angles P-C4'-P energy: -47.562 tors. eta vs tors. theta energy: -105.686 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: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1008.550458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.550458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.361843 (E_RNA) where: Base-Base interactions energy: -694.358 where: short stacking energy: -301.947 Base-Backbone interact. energy: -2.062 local terms energy: -313.942040 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -50.963 tors. eta vs tors. theta energy: -90.434 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1019.304266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.304266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.372199 (E_RNA) where: Base-Base interactions energy: -705.835 where: short stacking energy: -304.327 Base-Backbone interact. energy: 0.778 local terms energy: -315.314478 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -67.958 flat angles P-C4'-P energy: -50.474 tors. eta vs tors. theta energy: -88.015 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -938.602404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.602404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.864395 (E_RNA) where: Base-Base interactions energy: -652.756 where: short stacking energy: -277.529 Base-Backbone interact. energy: 0.359 local terms energy: -287.467324 where: bonds (distance) C4'-P energy: -55.305 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -81.429 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1314.896460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.896460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.313795 (E_RNA) where: Base-Base interactions energy: -919.173 where: short stacking energy: -382.428 Base-Backbone interact. energy: -1.016 local terms energy: -395.124700 where: bonds (distance) C4'-P energy: -67.686 bonds (distance) P-C4' energy: -75.055 flat angles C4'-P-C4' energy: -86.936 flat angles P-C4'-P energy: -50.359 tors. eta vs tors. theta energy: -115.089 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1286.050785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.050785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.638682 (E_RNA) where: Base-Base interactions energy: -898.071 where: short stacking energy: -380.132 Base-Backbone interact. energy: 2.465 local terms energy: -391.032892 where: bonds (distance) C4'-P energy: -68.672 bonds (distance) P-C4' energy: -71.624 flat angles C4'-P-C4' energy: -76.760 flat angles P-C4'-P energy: -57.471 tors. eta vs tors. theta energy: -116.506 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1258.924470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.924470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.752090 (E_RNA) where: Base-Base interactions energy: -899.638 where: short stacking energy: -373.264 Base-Backbone interact. energy: -3.153 local terms energy: -356.961324 where: bonds (distance) C4'-P energy: -68.770 bonds (distance) P-C4' energy: -68.580 flat angles C4'-P-C4' energy: -76.877 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -109.975 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1221.477524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.477524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.202949 (E_RNA) where: Base-Base interactions energy: -878.377 where: short stacking energy: -345.537 Base-Backbone interact. energy: -1.687 local terms energy: -342.139778 where: bonds (distance) C4'-P energy: -66.888 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -68.077 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -104.944 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1170.505443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.505443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.153002 (E_RNA) where: Base-Base interactions energy: -822.339 where: short stacking energy: -349.971 Base-Backbone interact. energy: -1.690 local terms energy: -347.124658 where: bonds (distance) C4'-P energy: -57.004 bonds (distance) P-C4' energy: -72.691 flat angles C4'-P-C4' energy: -70.638 flat angles P-C4'-P energy: -41.270 tors. eta vs tors. theta energy: -105.523 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1203.144406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.144406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.728890 (E_RNA) where: Base-Base interactions energy: -865.487 where: short stacking energy: -365.979 Base-Backbone interact. energy: 2.410 local terms energy: -340.652039 where: bonds (distance) C4'-P energy: -56.545 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -77.872 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -113.483 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: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1144.357193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.357193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.199250 (E_RNA) where: Base-Base interactions energy: -806.090 where: short stacking energy: -337.712 Base-Backbone interact. energy: -0.177 local terms energy: -339.932342 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -79.947 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -108.293 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: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1035.855567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.855567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.561170 (E_RNA) where: Base-Base interactions energy: -724.023 where: short stacking energy: -304.687 Base-Backbone interact. energy: 0.720 local terms energy: -314.258148 where: bonds (distance) C4'-P energy: -63.428 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -70.607 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -88.945 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: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -978.075267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.075267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.459177 (E_RNA) where: Base-Base interactions energy: -689.164 where: short stacking energy: -284.623 Base-Backbone interact. energy: -1.407 local terms energy: -288.887926 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -55.522 flat angles C4'-P-C4' energy: -64.841 flat angles P-C4'-P energy: -46.151 tors. eta vs tors. theta energy: -73.869 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: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -953.461111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.461111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.990492 (E_RNA) where: Base-Base interactions energy: -665.858 where: short stacking energy: -289.691 Base-Backbone interact. energy: -1.160 local terms energy: -287.972655 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -64.266 flat angles C4'-P-C4' energy: -67.833 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -82.744 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: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1312.455497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.455497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.790516 (E_RNA) where: Base-Base interactions energy: -909.929 where: short stacking energy: -395.946 Base-Backbone interact. energy: 1.301 local terms energy: -404.163328 where: bonds (distance) C4'-P energy: -74.744 bonds (distance) P-C4' energy: -75.851 flat angles C4'-P-C4' energy: -83.060 flat angles P-C4'-P energy: -55.134 tors. eta vs tors. theta energy: -115.375 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1294.219595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.219595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.115545 (E_RNA) where: Base-Base interactions energy: -892.608 where: short stacking energy: -383.333 Base-Backbone interact. energy: -1.669 local terms energy: -400.839044 where: bonds (distance) C4'-P energy: -71.178 bonds (distance) P-C4' energy: -69.962 flat angles C4'-P-C4' energy: -82.582 flat angles P-C4'-P energy: -52.784 tors. eta vs tors. theta energy: -124.333 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: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1260.732036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.732036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.746486 (E_RNA) where: Base-Base interactions energy: -879.377 where: short stacking energy: -378.405 Base-Backbone interact. energy: -0.703 local terms energy: -381.666940 where: bonds (distance) C4'-P energy: -69.801 bonds (distance) P-C4' energy: -71.845 flat angles C4'-P-C4' energy: -78.624 flat angles P-C4'-P energy: -49.431 tors. eta vs tors. theta energy: -111.966 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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1212.479889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.479889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.822788 (E_RNA) where: Base-Base interactions energy: -857.245 where: short stacking energy: -339.333 Base-Backbone interact. energy: -0.861 local terms energy: -354.716162 where: bonds (distance) C4'-P energy: -64.351 bonds (distance) P-C4' energy: -66.900 flat angles C4'-P-C4' energy: -68.944 flat angles P-C4'-P energy: -55.062 tors. eta vs tors. theta energy: -99.460 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1161.647081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.647081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.392460 (E_RNA) where: Base-Base interactions energy: -823.010 where: short stacking energy: -349.089 Base-Backbone interact. energy: 1.262 local terms energy: -340.644473 where: bonds (distance) C4'-P energy: -60.705 bonds (distance) P-C4' energy: -64.568 flat angles C4'-P-C4' energy: -65.004 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -102.632 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: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1185.822953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.822953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.706540 (E_RNA) where: Base-Base interactions energy: -838.335 where: short stacking energy: -357.931 Base-Backbone interact. energy: -1.143 local terms energy: -347.229011 where: bonds (distance) C4'-P energy: -58.418 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -73.154 flat angles P-C4'-P energy: -47.737 tors. eta vs tors. theta energy: -112.838 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1123.008333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.008333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.197568 (E_RNA) where: Base-Base interactions energy: -792.615 where: short stacking energy: -323.920 Base-Backbone interact. energy: -0.734 local terms energy: -330.849225 where: bonds (distance) C4'-P energy: -62.887 bonds (distance) P-C4' energy: -59.855 flat angles C4'-P-C4' energy: -63.048 flat angles P-C4'-P energy: -45.643 tors. eta vs tors. theta energy: -99.416 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: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1033.522024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.522024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.472800 (E_RNA) where: Base-Base interactions energy: -701.073 where: short stacking energy: -283.896 Base-Backbone interact. energy: 2.779 local terms energy: -336.179005 where: bonds (distance) C4'-P energy: -68.655 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -69.478 flat angles P-C4'-P energy: -53.760 tors. eta vs tors. theta energy: -86.241 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: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -990.766296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.766296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.855367 (E_RNA) where: Base-Base interactions energy: -695.289 where: short stacking energy: -278.912 Base-Backbone interact. energy: 0.307 local terms energy: -298.872697 where: bonds (distance) C4'-P energy: -62.910 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -67.095 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -80.398 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: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -932.177504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.177504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.813334 (E_RNA) where: Base-Base interactions energy: -666.868 where: short stacking energy: -275.778 Base-Backbone interact. energy: -0.462 local terms energy: -265.482525 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -76.248 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: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1297.597728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.597728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.228523 (E_RNA) where: Base-Base interactions energy: -895.416 where: short stacking energy: -390.137 Base-Backbone interact. energy: -0.050 local terms energy: -402.762828 where: bonds (distance) C4'-P energy: -73.624 bonds (distance) P-C4' energy: -77.022 flat angles C4'-P-C4' energy: -77.122 flat angles P-C4'-P energy: -61.933 tors. eta vs tors. theta energy: -113.061 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: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1291.735178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.735178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.383501 (E_RNA) where: Base-Base interactions energy: -917.467 where: short stacking energy: -376.450 Base-Backbone interact. energy: -1.605 local terms energy: -373.312274 where: bonds (distance) C4'-P energy: -69.187 bonds (distance) P-C4' energy: -65.253 flat angles C4'-P-C4' energy: -74.984 flat angles P-C4'-P energy: -49.528 tors. eta vs tors. theta energy: -114.361 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1270.264138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.264138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.578907 (E_RNA) where: Base-Base interactions energy: -887.351 where: short stacking energy: -369.131 Base-Backbone interact. energy: 0.391 local terms energy: -384.618439 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -74.834 flat angles C4'-P-C4' energy: -82.258 flat angles P-C4'-P energy: -66.945 tors. eta vs tors. theta energy: -106.787 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1218.362925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.362925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.849824 (E_RNA) where: Base-Base interactions energy: -870.784 where: short stacking energy: -347.715 Base-Backbone interact. energy: 0.890 local terms energy: -348.955354 where: bonds (distance) C4'-P energy: -65.963 bonds (distance) P-C4' energy: -60.282 flat angles C4'-P-C4' energy: -81.170 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -104.918 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: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1210.645391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.645391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.809961 (E_RNA) where: Base-Base interactions energy: -856.955 where: short stacking energy: -349.612 Base-Backbone interact. energy: -1.234 local terms energy: -353.621725 where: bonds (distance) C4'-P energy: -58.972 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -75.626 flat angles P-C4'-P energy: -52.589 tors. eta vs tors. theta energy: -108.024 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: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1185.761642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.761642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.799887 (E_RNA) where: Base-Base interactions energy: -860.606 where: short stacking energy: -337.324 Base-Backbone interact. energy: -1.474 local terms energy: -324.720243 where: bonds (distance) C4'-P energy: -64.489 bonds (distance) P-C4' energy: -61.678 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -45.465 tors. eta vs tors. theta energy: -91.284 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1142.661325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.661325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.487485 (E_RNA) where: Base-Base interactions energy: -800.894 where: short stacking energy: -331.701 Base-Backbone interact. energy: -0.759 local terms energy: -342.835256 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -73.409 flat angles P-C4'-P energy: -57.103 tors. eta vs tors. theta energy: -98.112 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: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1032.105524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.105524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.584722 (E_RNA) where: Base-Base interactions energy: -720.091 where: short stacking energy: -310.547 Base-Backbone interact. energy: 0.125 local terms energy: -313.618872 where: bonds (distance) C4'-P energy: -57.574 bonds (distance) P-C4' energy: -52.943 flat angles C4'-P-C4' energy: -68.462 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -90.363 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -976.500340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.500340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.868798 (E_RNA) where: Base-Base interactions energy: -682.667 where: short stacking energy: -289.547 Base-Backbone interact. energy: 2.061 local terms energy: -297.262434 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -69.529 flat angles P-C4'-P energy: -49.308 tors. eta vs tors. theta energy: -84.000 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: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -944.229504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.229504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.700527 (E_RNA) where: Base-Base interactions energy: -659.437 where: short stacking energy: -276.947 Base-Backbone interact. energy: 1.970 local terms energy: -288.232760 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -67.085 flat angles C4'-P-C4' energy: -65.599 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -72.378 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: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1313.026534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.026534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.571137 (E_RNA) where: Base-Base interactions energy: -926.054 where: short stacking energy: -374.841 Base-Backbone interact. energy: -0.893 local terms energy: -386.624184 where: bonds (distance) C4'-P energy: -71.964 bonds (distance) P-C4' energy: -71.274 flat angles C4'-P-C4' energy: -81.828 flat angles P-C4'-P energy: -49.334 tors. eta vs tors. theta energy: -112.224 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1288.645323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.645323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.852741 (E_RNA) where: Base-Base interactions energy: -906.087 where: short stacking energy: -382.662 Base-Backbone interact. energy: -0.957 local terms energy: -382.808875 where: bonds (distance) C4'-P energy: -58.171 bonds (distance) P-C4' energy: -65.289 flat angles C4'-P-C4' energy: -85.608 flat angles P-C4'-P energy: -62.388 tors. eta vs tors. theta energy: -111.352 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: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1263.365709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.365709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.998617 (E_RNA) where: Base-Base interactions energy: -891.581 where: short stacking energy: -384.810 Base-Backbone interact. energy: -1.819 local terms energy: -370.598513 where: bonds (distance) C4'-P energy: -55.881 bonds (distance) P-C4' energy: -67.366 flat angles C4'-P-C4' energy: -76.830 flat angles P-C4'-P energy: -53.903 tors. eta vs tors. theta energy: -116.619 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1247.976118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.976118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.486187 (E_RNA) where: Base-Base interactions energy: -873.846 where: short stacking energy: -364.259 Base-Backbone interact. energy: -2.949 local terms energy: -372.690427 where: bonds (distance) C4'-P energy: -70.303 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -75.418 flat angles P-C4'-P energy: -47.262 tors. eta vs tors. theta energy: -119.044 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: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1210.344607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.344607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.629458 (E_RNA) where: Base-Base interactions energy: -857.568 where: short stacking energy: -355.795 Base-Backbone interact. energy: 0.898 local terms energy: -354.958519 where: bonds (distance) C4'-P energy: -61.936 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -71.169 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -109.634 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1166.484784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.484784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.268849 (E_RNA) where: Base-Base interactions energy: -828.531 where: short stacking energy: -327.133 Base-Backbone interact. energy: -1.227 local terms energy: -339.510693 where: bonds (distance) C4'-P energy: -63.358 bonds (distance) P-C4' energy: -61.600 flat angles C4'-P-C4' energy: -71.310 flat angles P-C4'-P energy: -45.404 tors. eta vs tors. theta energy: -97.839 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1096.952063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.952063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.595988 (E_RNA) where: Base-Base interactions energy: -786.394 where: short stacking energy: -336.617 Base-Backbone interact. energy: -0.365 local terms energy: -313.837319 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -60.994 flat angles C4'-P-C4' energy: -72.170 flat angles P-C4'-P energy: -48.707 tors. eta vs tors. theta energy: -97.904 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -990.477211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.477211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.134960 (E_RNA) where: Base-Base interactions energy: -684.936 where: short stacking energy: -281.978 Base-Backbone interact. energy: 0.767 local terms energy: -306.965723 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -69.540 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -80.295 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: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -974.874096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.874096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.992665 (E_RNA) where: Base-Base interactions energy: -667.232 where: short stacking energy: -267.875 Base-Backbone interact. energy: -1.959 local terms energy: -307.801485 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -63.653 flat angles P-C4'-P energy: -52.011 tors. eta vs tors. theta energy: -77.014 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -969.477326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.477326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.560082 (E_RNA) where: Base-Base interactions energy: -666.590 where: short stacking energy: -261.204 Base-Backbone interact. energy: 4.708 local terms energy: -308.678611 where: bonds (distance) C4'-P energy: -57.124 bonds (distance) P-C4' energy: -64.107 flat angles C4'-P-C4' energy: -63.341 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -82.276 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1318.390455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.390455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.995052 (E_RNA) where: Base-Base interactions energy: -929.397 where: short stacking energy: -382.924 Base-Backbone interact. energy: -1.245 local terms energy: -388.352337 where: bonds (distance) C4'-P energy: -75.637 bonds (distance) P-C4' energy: -75.193 flat angles C4'-P-C4' energy: -78.987 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -110.737 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: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1291.583265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.583265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.618330 (E_RNA) where: Base-Base interactions energy: -883.130 where: short stacking energy: -370.564 Base-Backbone interact. energy: -0.085 local terms energy: -409.403219 where: bonds (distance) C4'-P energy: -69.374 bonds (distance) P-C4' energy: -72.421 flat angles C4'-P-C4' energy: -88.830 flat angles P-C4'-P energy: -59.502 tors. eta vs tors. theta energy: -119.276 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1261.043657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.043657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.397705 (E_RNA) where: Base-Base interactions energy: -873.633 where: short stacking energy: -371.330 Base-Backbone interact. energy: -0.599 local terms energy: -387.165641 where: bonds (distance) C4'-P energy: -61.696 bonds (distance) P-C4' energy: -73.207 flat angles C4'-P-C4' energy: -81.493 flat angles P-C4'-P energy: -53.765 tors. eta vs tors. theta energy: -117.004 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1234.550417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.550417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.779153 (E_RNA) where: Base-Base interactions energy: -851.604 where: short stacking energy: -358.039 Base-Backbone interact. energy: -1.462 local terms energy: -383.713711 where: bonds (distance) C4'-P energy: -70.301 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -83.611 flat angles P-C4'-P energy: -56.425 tors. eta vs tors. theta energy: -114.855 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: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1190.828904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.828904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.060403 (E_RNA) where: Base-Base interactions energy: -833.130 where: short stacking energy: -332.719 Base-Backbone interact. energy: 0.339 local terms energy: -359.268791 where: bonds (distance) C4'-P energy: -55.827 bonds (distance) P-C4' energy: -75.916 flat angles C4'-P-C4' energy: -80.309 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -105.566 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: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1177.907137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.907137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.939410 (E_RNA) where: Base-Base interactions energy: -810.186 where: short stacking energy: -344.094 Base-Backbone interact. energy: -1.167 local terms energy: -370.586423 where: bonds (distance) C4'-P energy: -62.311 bonds (distance) P-C4' energy: -68.456 flat angles C4'-P-C4' energy: -73.606 flat angles P-C4'-P energy: -51.657 tors. eta vs tors. theta energy: -114.556 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1108.509256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.509256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.853690 (E_RNA) where: Base-Base interactions energy: -774.438 where: short stacking energy: -341.629 Base-Backbone interact. energy: 0.262 local terms energy: -335.678275 where: bonds (distance) C4'-P energy: -55.422 bonds (distance) P-C4' energy: -63.590 flat angles C4'-P-C4' energy: -75.169 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -98.600 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: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -998.660571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.660571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.668612 (E_RNA) where: Base-Base interactions energy: -687.505 where: short stacking energy: -298.280 Base-Backbone interact. energy: -0.706 local terms energy: -311.457731 where: bonds (distance) C4'-P energy: -56.204 bonds (distance) P-C4' energy: -59.448 flat angles C4'-P-C4' energy: -71.732 flat angles P-C4'-P energy: -47.548 tors. eta vs tors. theta energy: -76.527 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: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -974.073233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.073233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.191807 (E_RNA) where: Base-Base interactions energy: -683.384 where: short stacking energy: -285.374 Base-Backbone interact. energy: -0.573 local terms energy: -292.234747 where: bonds (distance) C4'-P energy: -65.218 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -76.792 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -953.634608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.634608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.744994 (E_RNA) where: Base-Base interactions energy: -655.719 where: short stacking energy: -275.505 Base-Backbone interact. energy: -0.442 local terms energy: -299.584336 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -72.819 flat angles C4'-P-C4' energy: -69.963 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -70.139 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1312.259417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.259417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.575552 (E_RNA) where: Base-Base interactions energy: -914.522 where: short stacking energy: -379.384 Base-Backbone interact. energy: -1.392 local terms energy: -396.661193 where: bonds (distance) C4'-P energy: -78.340 bonds (distance) P-C4' energy: -75.333 flat angles C4'-P-C4' energy: -73.663 flat angles P-C4'-P energy: -47.853 tors. eta vs tors. theta energy: -121.472 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1304.672552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.672552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.239965 (E_RNA) where: Base-Base interactions energy: -889.605 where: short stacking energy: -381.247 Base-Backbone interact. energy: -1.229 local terms energy: -414.405317 where: bonds (distance) C4'-P energy: -67.066 bonds (distance) P-C4' energy: -75.016 flat angles C4'-P-C4' energy: -84.332 flat angles P-C4'-P energy: -64.311 tors. eta vs tors. theta energy: -123.680 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1242.800122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.800122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.283484 (E_RNA) where: Base-Base interactions energy: -857.371 where: short stacking energy: -380.388 Base-Backbone interact. energy: -1.013 local terms energy: -384.899736 where: bonds (distance) C4'-P energy: -66.991 bonds (distance) P-C4' energy: -68.539 flat angles C4'-P-C4' energy: -78.023 flat angles P-C4'-P energy: -57.553 tors. eta vs tors. theta energy: -113.795 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1240.875117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.875117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.492964 (E_RNA) where: Base-Base interactions energy: -865.684 where: short stacking energy: -377.610 Base-Backbone interact. energy: -0.995 local terms energy: -375.813798 where: bonds (distance) C4'-P energy: -62.537 bonds (distance) P-C4' energy: -75.040 flat angles C4'-P-C4' energy: -78.167 flat angles P-C4'-P energy: -51.044 tors. eta vs tors. theta energy: -109.026 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1159.800594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.800594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.616418 (E_RNA) where: Base-Base interactions energy: -794.336 where: short stacking energy: -324.443 Base-Backbone interact. energy: -0.649 local terms energy: -366.631497 where: bonds (distance) C4'-P energy: -61.849 bonds (distance) P-C4' energy: -69.592 flat angles C4'-P-C4' energy: -76.048 flat angles P-C4'-P energy: -58.279 tors. eta vs tors. theta energy: -100.863 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1141.088886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.088886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.176240 (E_RNA) where: Base-Base interactions energy: -809.325 where: short stacking energy: -326.301 Base-Backbone interact. energy: -1.032 local terms energy: -331.818772 where: bonds (distance) C4'-P energy: -67.995 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -70.537 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -104.570 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: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1136.657528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.657528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.960026 (E_RNA) where: Base-Base interactions energy: -796.950 where: short stacking energy: -335.455 Base-Backbone interact. energy: -1.151 local terms energy: -339.858142 where: bonds (distance) C4'-P energy: -61.284 bonds (distance) P-C4' energy: -60.628 flat angles C4'-P-C4' energy: -67.695 flat angles P-C4'-P energy: -46.328 tors. eta vs tors. theta energy: -103.924 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: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1038.262877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.262877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.038462 (E_RNA) where: Base-Base interactions energy: -730.803 where: short stacking energy: -317.704 Base-Backbone interact. energy: 1.523 local terms energy: -310.757928 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -63.892 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -51.345 tors. eta vs tors. theta energy: -83.971 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1028.146191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.146191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.420358 (E_RNA) where: Base-Base interactions energy: -743.494 where: short stacking energy: -316.671 Base-Backbone interact. energy: 1.213 local terms energy: -287.139867 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -65.837 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -91.792 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: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -944.419578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.419578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.946688 (E_RNA) where: Base-Base interactions energy: -671.079 where: short stacking energy: -287.461 Base-Backbone interact. energy: 1.690 local terms energy: -275.557885 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -66.779 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -78.924 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1314.843150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.843150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.210845 (E_RNA) where: Base-Base interactions energy: -918.588 where: short stacking energy: -381.962 Base-Backbone interact. energy: -0.828 local terms energy: -399.795072 where: bonds (distance) C4'-P energy: -65.061 bonds (distance) P-C4' energy: -71.211 flat angles C4'-P-C4' energy: -87.656 flat angles P-C4'-P energy: -61.549 tors. eta vs tors. theta energy: -114.318 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1286.202231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.202231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.936809 (E_RNA) where: Base-Base interactions energy: -895.081 where: short stacking energy: -381.041 Base-Backbone interact. energy: -1.435 local terms energy: -390.419990 where: bonds (distance) C4'-P energy: -67.142 bonds (distance) P-C4' energy: -67.112 flat angles C4'-P-C4' energy: -82.255 flat angles P-C4'-P energy: -54.230 tors. eta vs tors. theta energy: -119.681 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1258.958874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.958874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.586668 (E_RNA) where: Base-Base interactions energy: -865.698 where: short stacking energy: -366.041 Base-Backbone interact. energy: -1.230 local terms energy: -392.658946 where: bonds (distance) C4'-P energy: -73.407 bonds (distance) P-C4' energy: -68.521 flat angles C4'-P-C4' energy: -80.844 flat angles P-C4'-P energy: -56.597 tors. eta vs tors. theta energy: -113.290 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: 459 Temperature: 1.050000 Total energy: -1251.163785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.163785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.942598 (E_RNA) where: Base-Base interactions energy: -869.725 where: short stacking energy: -354.044 Base-Backbone interact. energy: -1.474 local terms energy: -381.742706 where: bonds (distance) C4'-P energy: -62.022 bonds (distance) P-C4' energy: -77.689 flat angles C4'-P-C4' energy: -77.343 flat angles P-C4'-P energy: -53.768 tors. eta vs tors. theta energy: -110.920 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: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1223.722890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.722890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.778612 (E_RNA) where: Base-Base interactions energy: -863.274 where: short stacking energy: -351.258 Base-Backbone interact. energy: -1.700 local terms energy: -360.804959 where: bonds (distance) C4'-P energy: -65.248 bonds (distance) P-C4' energy: -63.600 flat angles C4'-P-C4' energy: -75.704 flat angles P-C4'-P energy: -48.749 tors. eta vs tors. theta energy: -107.505 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: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1160.397400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.397400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.431012 (E_RNA) where: Base-Base interactions energy: -828.317 where: short stacking energy: -325.582 Base-Backbone interact. energy: -2.269 local terms energy: -330.845213 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -61.629 flat angles C4'-P-C4' energy: -72.222 flat angles P-C4'-P energy: -52.737 tors. eta vs tors. theta energy: -94.761 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1113.713341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.713341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.370009 (E_RNA) where: Base-Base interactions energy: -775.629 where: short stacking energy: -337.280 Base-Backbone interact. energy: 0.630 local terms energy: -339.371068 where: bonds (distance) C4'-P energy: -58.175 bonds (distance) P-C4' energy: -62.038 flat angles C4'-P-C4' energy: -70.848 flat angles P-C4'-P energy: -45.548 tors. eta vs tors. theta energy: -102.762 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1035.018366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.018366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.116786 (E_RNA) where: Base-Base interactions energy: -718.989 where: short stacking energy: -317.578 Base-Backbone interact. energy: -0.580 local terms energy: -317.547747 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -69.479 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -99.606 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -997.285048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.285048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.813621 (E_RNA) where: Base-Base interactions energy: -678.678 where: short stacking energy: -289.454 Base-Backbone interact. energy: -0.803 local terms energy: -320.333033 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -75.186 flat angles P-C4'-P energy: -48.394 tors. eta vs tors. theta energy: -91.827 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -956.290169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.290169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.400158 (E_RNA) where: Base-Base interactions energy: -665.446 where: short stacking energy: -283.578 Base-Backbone interact. energy: -0.410 local terms energy: -291.543936 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -64.462 flat angles C4'-P-C4' energy: -69.611 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -68.890 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: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1311.297050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.297050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.165512 (E_RNA) where: Base-Base interactions energy: -908.777 where: short stacking energy: -388.324 Base-Backbone interact. energy: -0.664 local terms energy: -402.724735 where: bonds (distance) C4'-P energy: -76.669 bonds (distance) P-C4' energy: -62.600 flat angles C4'-P-C4' energy: -85.378 flat angles P-C4'-P energy: -57.208 tors. eta vs tors. theta energy: -120.870 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: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1288.932991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.932991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.442474 (E_RNA) where: Base-Base interactions energy: -891.416 where: short stacking energy: -377.631 Base-Backbone interact. energy: 0.481 local terms energy: -398.507705 where: bonds (distance) C4'-P energy: -76.094 bonds (distance) P-C4' energy: -70.248 flat angles C4'-P-C4' energy: -84.594 flat angles P-C4'-P energy: -51.738 tors. eta vs tors. theta energy: -115.834 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1274.881565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.881565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.538532 (E_RNA) where: Base-Base interactions energy: -884.947 where: short stacking energy: -385.692 Base-Backbone interact. energy: -0.450 local terms energy: -390.141909 where: bonds (distance) C4'-P energy: -66.610 bonds (distance) P-C4' energy: -69.694 flat angles C4'-P-C4' energy: -79.573 flat angles P-C4'-P energy: -55.082 tors. eta vs tors. theta energy: -119.182 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1240.142403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.142403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.692474 (E_RNA) where: Base-Base interactions energy: -883.536 where: short stacking energy: -350.535 Base-Backbone interact. energy: -0.701 local terms energy: -356.455340 where: bonds (distance) C4'-P energy: -57.995 bonds (distance) P-C4' energy: -72.780 flat angles C4'-P-C4' energy: -75.822 flat angles P-C4'-P energy: -48.183 tors. eta vs tors. theta energy: -101.675 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: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1225.535620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.535620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.855531 (E_RNA) where: Base-Base interactions energy: -863.281 where: short stacking energy: -337.654 Base-Backbone interact. energy: -0.726 local terms energy: -361.848459 where: bonds (distance) C4'-P energy: -70.624 bonds (distance) P-C4' energy: -68.669 flat angles C4'-P-C4' energy: -70.175 flat angles P-C4'-P energy: -49.032 tors. eta vs tors. theta energy: -103.348 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1133.274657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.274657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.279837 (E_RNA) where: Base-Base interactions energy: -806.790 where: short stacking energy: -335.111 Base-Backbone interact. energy: -1.312 local terms energy: -326.177799 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -58.525 flat angles C4'-P-C4' energy: -74.041 flat angles P-C4'-P energy: -52.217 tors. eta vs tors. theta energy: -94.857 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: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1111.855553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.855553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.769631 (E_RNA) where: Base-Base interactions energy: -778.510 where: short stacking energy: -310.621 Base-Backbone interact. energy: 1.845 local terms energy: -336.105117 where: bonds (distance) C4'-P energy: -54.129 bonds (distance) P-C4' energy: -60.255 flat angles C4'-P-C4' energy: -69.093 flat angles P-C4'-P energy: -51.885 tors. eta vs tors. theta energy: -100.743 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1011.901457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.901457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.828029 (E_RNA) where: Base-Base interactions energy: -691.489 where: short stacking energy: -293.885 Base-Backbone interact. energy: -1.171 local terms energy: -321.168474 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -59.744 flat angles C4'-P-C4' energy: -65.680 flat angles P-C4'-P energy: -55.910 tors. eta vs tors. theta energy: -85.303 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: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1004.046475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.046475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.872701 (E_RNA) where: Base-Base interactions energy: -699.959 where: short stacking energy: -298.633 Base-Backbone interact. energy: -1.190 local terms energy: -303.723994 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -64.370 flat angles P-C4'-P energy: -51.609 tors. eta vs tors. theta energy: -82.556 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -950.067729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.067729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.334064 (E_RNA) where: Base-Base interactions energy: -643.788 where: short stacking energy: -262.849 Base-Backbone interact. energy: 0.607 local terms energy: -308.153293 where: bonds (distance) C4'-P energy: -58.564 bonds (distance) P-C4' energy: -64.780 flat angles C4'-P-C4' energy: -60.125 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -87.070 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: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1324.678908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.678908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.170864 (E_RNA) where: Base-Base interactions energy: -910.784 where: short stacking energy: -373.559 Base-Backbone interact. energy: -0.079 local terms energy: -414.308345 where: bonds (distance) C4'-P energy: -71.819 bonds (distance) P-C4' energy: -80.055 flat angles C4'-P-C4' energy: -83.120 flat angles P-C4'-P energy: -60.749 tors. eta vs tors. theta energy: -118.565 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1295.181627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.181627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.774742 (E_RNA) where: Base-Base interactions energy: -898.792 where: short stacking energy: -369.741 Base-Backbone interact. energy: -0.895 local terms energy: -396.087395 where: bonds (distance) C4'-P energy: -68.930 bonds (distance) P-C4' energy: -75.712 flat angles C4'-P-C4' energy: -78.002 flat angles P-C4'-P energy: -58.013 tors. eta vs tors. theta energy: -115.430 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: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1304.717266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.717266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.949217 (E_RNA) where: Base-Base interactions energy: -886.457 where: short stacking energy: -370.218 Base-Backbone interact. energy: -2.020 local terms energy: -417.472406 where: bonds (distance) C4'-P energy: -74.665 bonds (distance) P-C4' energy: -79.648 flat angles C4'-P-C4' energy: -82.076 flat angles P-C4'-P energy: -60.440 tors. eta vs tors. theta energy: -120.643 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: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1266.035082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.035082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.613729 (E_RNA) where: Base-Base interactions energy: -886.451 where: short stacking energy: -360.200 Base-Backbone interact. energy: -0.653 local terms energy: -379.509955 where: bonds (distance) C4'-P energy: -67.112 bonds (distance) P-C4' energy: -67.061 flat angles C4'-P-C4' energy: -78.167 flat angles P-C4'-P energy: -59.861 tors. eta vs tors. theta energy: -107.309 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: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1215.131952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.131952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.934570 (E_RNA) where: Base-Base interactions energy: -855.456 where: short stacking energy: -359.311 Base-Backbone interact. energy: 1.707 local terms energy: -362.185471 where: bonds (distance) C4'-P energy: -65.858 bonds (distance) P-C4' energy: -67.797 flat angles C4'-P-C4' energy: -75.828 flat angles P-C4'-P energy: -45.943 tors. eta vs tors. theta energy: -106.758 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: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1123.490189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.490189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.601593 (E_RNA) where: Base-Base interactions energy: -815.463 where: short stacking energy: -336.474 Base-Backbone interact. energy: -2.501 local terms energy: -306.637136 where: bonds (distance) C4'-P energy: -60.643 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -64.196 flat angles P-C4'-P energy: -46.327 tors. eta vs tors. theta energy: -91.421 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1137.645607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.645607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.112540 (E_RNA) where: Base-Base interactions energy: -793.691 where: short stacking energy: -328.464 Base-Backbone interact. energy: 1.315 local terms energy: -347.737077 where: bonds (distance) C4'-P energy: -59.329 bonds (distance) P-C4' energy: -69.406 flat angles C4'-P-C4' energy: -70.428 flat angles P-C4'-P energy: -49.885 tors. eta vs tors. theta energy: -98.689 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: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1052.103113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.103113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.460986 (E_RNA) where: Base-Base interactions energy: -732.358 where: short stacking energy: -315.550 Base-Backbone interact. energy: -0.449 local terms energy: -320.654466 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -70.998 flat angles C4'-P-C4' energy: -70.758 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -87.615 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -990.072078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.072078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.990047 (E_RNA) where: Base-Base interactions energy: -697.644 where: short stacking energy: -290.841 Base-Backbone interact. energy: -1.093 local terms energy: -292.252796 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -64.535 flat angles P-C4'-P energy: -47.659 tors. eta vs tors. theta energy: -82.109 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: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -984.760086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.760086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.807959 (E_RNA) where: Base-Base interactions energy: -680.740 where: short stacking energy: -280.368 Base-Backbone interact. energy: 0.519 local terms energy: -305.586759 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -58.358 flat angles C4'-P-C4' energy: -62.551 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -83.090 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: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1317.187759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.187759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.240290 (E_RNA) where: Base-Base interactions energy: -920.327 where: short stacking energy: -377.792 Base-Backbone interact. energy: -1.438 local terms energy: -396.474902 where: bonds (distance) C4'-P energy: -69.985 bonds (distance) P-C4' energy: -73.262 flat angles C4'-P-C4' energy: -75.899 flat angles P-C4'-P energy: -59.005 tors. eta vs tors. theta energy: -118.325 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: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1283.654889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.654889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.498076 (E_RNA) where: Base-Base interactions energy: -896.329 where: short stacking energy: -392.287 Base-Backbone interact. energy: -0.393 local terms energy: -388.776029 where: bonds (distance) C4'-P energy: -65.590 bonds (distance) P-C4' energy: -73.611 flat angles C4'-P-C4' energy: -74.908 flat angles P-C4'-P energy: -53.140 tors. eta vs tors. theta energy: -121.528 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: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1279.014666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.014666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.466944 (E_RNA) where: Base-Base interactions energy: -897.159 where: short stacking energy: -394.800 Base-Backbone interact. energy: 0.025 local terms energy: -382.333023 where: bonds (distance) C4'-P energy: -65.900 bonds (distance) P-C4' energy: -70.129 flat angles C4'-P-C4' energy: -83.923 flat angles P-C4'-P energy: -49.908 tors. eta vs tors. theta energy: -112.473 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1235.576308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.576308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.360005 (E_RNA) where: Base-Base interactions energy: -856.492 where: short stacking energy: -354.247 Base-Backbone interact. energy: -2.364 local terms energy: -377.503562 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -66.600 flat angles C4'-P-C4' energy: -80.847 flat angles P-C4'-P energy: -59.479 tors. eta vs tors. theta energy: -113.719 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1228.173017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.173017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.742923 (E_RNA) where: Base-Base interactions energy: -865.004 where: short stacking energy: -358.838 Base-Backbone interact. energy: -0.755 local terms energy: -362.983955 where: bonds (distance) C4'-P energy: -65.407 bonds (distance) P-C4' energy: -68.405 flat angles C4'-P-C4' energy: -78.456 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -109.986 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: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1138.807006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.807006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.941144 (E_RNA) where: Base-Base interactions energy: -815.733 where: short stacking energy: -326.840 Base-Backbone interact. energy: 1.424 local terms energy: -325.631435 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -60.711 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -106.480 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: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1093.303514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.303514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.859835 (E_RNA) where: Base-Base interactions energy: -773.225 where: short stacking energy: -324.707 Base-Backbone interact. energy: -1.327 local terms energy: -320.308543 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -64.699 flat angles C4'-P-C4' energy: -73.572 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -99.240 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1031.608731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.608731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.572149 (E_RNA) where: Base-Base interactions energy: -724.319 where: short stacking energy: -309.118 Base-Backbone interact. energy: -1.352 local terms energy: -306.900846 where: bonds (distance) C4'-P energy: -58.986 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -68.541 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -87.465 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -995.222061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.222061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.050895 (E_RNA) where: Base-Base interactions energy: -697.237 where: short stacking energy: -290.914 Base-Backbone interact. energy: -1.880 local terms energy: -299.934264 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -68.914 flat angles C4'-P-C4' energy: -60.717 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -79.574 Dist. restrs. and SS energy: 3.829 (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: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -963.614205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.614205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.266900 (E_RNA) where: Base-Base interactions energy: -675.506 where: short stacking energy: -287.644 Base-Backbone interact. energy: 1.465 local terms energy: -290.226036 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -82.700 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: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1326.189242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.189242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.944349 (E_RNA) where: Base-Base interactions energy: -927.802 where: short stacking energy: -378.770 Base-Backbone interact. energy: -3.689 local terms energy: -395.453346 where: bonds (distance) C4'-P energy: -72.176 bonds (distance) P-C4' energy: -65.482 flat angles C4'-P-C4' energy: -86.317 flat angles P-C4'-P energy: -59.006 tors. eta vs tors. theta energy: -112.472 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1277.812247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.812247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.732911 (E_RNA) where: Base-Base interactions energy: -887.763 where: short stacking energy: -382.123 Base-Backbone interact. energy: -1.244 local terms energy: -391.726442 where: bonds (distance) C4'-P energy: -66.054 bonds (distance) P-C4' energy: -66.347 flat angles C4'-P-C4' energy: -83.940 flat angles P-C4'-P energy: -52.235 tors. eta vs tors. theta energy: -123.149 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: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1256.289641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.289641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.910708 (E_RNA) where: Base-Base interactions energy: -882.061 where: short stacking energy: -375.549 Base-Backbone interact. energy: -0.476 local terms energy: -374.373585 where: bonds (distance) C4'-P energy: -69.559 bonds (distance) P-C4' energy: -68.515 flat angles C4'-P-C4' energy: -77.890 flat angles P-C4'-P energy: -41.328 tors. eta vs tors. theta energy: -117.082 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1241.145464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.145464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.359118 (E_RNA) where: Base-Base interactions energy: -871.124 where: short stacking energy: -360.043 Base-Backbone interact. energy: 0.229 local terms energy: -370.464698 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -75.684 flat angles C4'-P-C4' energy: -80.685 flat angles P-C4'-P energy: -55.418 tors. eta vs tors. theta energy: -109.672 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1230.249367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.249367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.769360 (E_RNA) where: Base-Base interactions energy: -879.284 where: short stacking energy: -357.916 Base-Backbone interact. energy: -0.066 local terms energy: -352.418725 where: bonds (distance) C4'-P energy: -62.530 bonds (distance) P-C4' energy: -72.450 flat angles C4'-P-C4' energy: -67.455 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -101.507 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: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1103.879889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.879889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.390071 (E_RNA) where: Base-Base interactions energy: -766.969 where: short stacking energy: -318.476 Base-Backbone interact. energy: -0.867 local terms energy: -336.554202 where: bonds (distance) C4'-P energy: -60.106 bonds (distance) P-C4' energy: -67.610 flat angles C4'-P-C4' energy: -68.262 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -91.722 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1101.952214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.952214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.773754 (E_RNA) where: Base-Base interactions energy: -792.184 where: short stacking energy: -321.243 Base-Backbone interact. energy: 1.914 local terms energy: -312.503023 where: bonds (distance) C4'-P energy: -59.269 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -64.642 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -98.983 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: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1037.548271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.548271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.824476 (E_RNA) where: Base-Base interactions energy: -733.118 where: short stacking energy: -317.953 Base-Backbone interact. energy: -1.440 local terms energy: -304.266792 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -67.804 flat angles P-C4'-P energy: -44.244 tors. eta vs tors. theta energy: -85.714 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: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1046.104615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.104615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.089134 (E_RNA) where: Base-Base interactions energy: -740.356 where: short stacking energy: -299.452 Base-Backbone interact. energy: 0.378 local terms energy: -307.111929 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -65.912 flat angles C4'-P-C4' energy: -64.614 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -91.535 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: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -952.313421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.313421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.195925 (E_RNA) where: Base-Base interactions energy: -658.054 where: short stacking energy: -257.556 Base-Backbone interact. energy: -1.230 local terms energy: -293.911114 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -71.290 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -51.120 tors. eta vs tors. theta energy: -70.920 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: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1333.237532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.237532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.900359 (E_RNA) where: Base-Base interactions energy: -931.493 where: short stacking energy: -375.963 Base-Backbone interact. energy: -0.899 local terms energy: -401.508605 where: bonds (distance) C4'-P energy: -71.025 bonds (distance) P-C4' energy: -72.792 flat angles C4'-P-C4' energy: -81.005 flat angles P-C4'-P energy: -63.160 tors. eta vs tors. theta energy: -113.527 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1296.372525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.372525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.582479 (E_RNA) where: Base-Base interactions energy: -903.546 where: short stacking energy: -355.955 Base-Backbone interact. energy: 0.021 local terms energy: -393.058013 where: bonds (distance) C4'-P energy: -70.187 bonds (distance) P-C4' energy: -73.819 flat angles C4'-P-C4' energy: -79.225 flat angles P-C4'-P energy: -58.467 tors. eta vs tors. theta energy: -111.360 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1266.700099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.700099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.690519 (E_RNA) where: Base-Base interactions energy: -879.067 where: short stacking energy: -367.098 Base-Backbone interact. energy: -0.311 local terms energy: -388.313095 where: bonds (distance) C4'-P energy: -71.811 bonds (distance) P-C4' energy: -74.964 flat angles C4'-P-C4' energy: -81.711 flat angles P-C4'-P energy: -52.326 tors. eta vs tors. theta energy: -107.501 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: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1228.223334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.223334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.327939 (E_RNA) where: Base-Base interactions energy: -848.158 where: short stacking energy: -341.679 Base-Backbone interact. energy: -1.583 local terms energy: -379.586162 where: bonds (distance) C4'-P energy: -69.704 bonds (distance) P-C4' energy: -69.136 flat angles C4'-P-C4' energy: -78.044 flat angles P-C4'-P energy: -53.190 tors. eta vs tors. theta energy: -109.512 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: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1220.081741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.081741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.925486 (E_RNA) where: Base-Base interactions energy: -831.866 where: short stacking energy: -348.325 Base-Backbone interact. energy: -1.833 local terms energy: -387.226392 where: bonds (distance) C4'-P energy: -76.261 bonds (distance) P-C4' energy: -71.011 flat angles C4'-P-C4' energy: -80.323 flat angles P-C4'-P energy: -48.594 tors. eta vs tors. theta energy: -111.038 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: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1104.968558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.968558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.595271 (E_RNA) where: Base-Base interactions energy: -778.499 where: short stacking energy: -332.346 Base-Backbone interact. energy: -1.904 local terms energy: -325.191487 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -73.910 flat angles P-C4'-P energy: -45.271 tors. eta vs tors. theta energy: -98.367 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1084.335788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.335788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.177464 (E_RNA) where: Base-Base interactions energy: -745.565 where: short stacking energy: -299.904 Base-Backbone interact. energy: -1.683 local terms energy: -337.929664 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -66.738 flat angles C4'-P-C4' energy: -72.253 flat angles P-C4'-P energy: -47.770 tors. eta vs tors. theta energy: -95.325 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: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1045.067380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.067380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.897726 (E_RNA) where: Base-Base interactions energy: -729.848 where: short stacking energy: -304.746 Base-Backbone interact. energy: -1.395 local terms energy: -314.654380 where: bonds (distance) C4'-P energy: -57.227 bonds (distance) P-C4' energy: -69.012 flat angles C4'-P-C4' energy: -62.360 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -90.245 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: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1009.018697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.018697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.436616 (E_RNA) where: Base-Base interactions energy: -719.538 where: short stacking energy: -301.060 Base-Backbone interact. energy: -0.685 local terms energy: -293.213576 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -43.995 tors. eta vs tors. theta energy: -81.781 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -948.035569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.035569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.756677 (E_RNA) where: Base-Base interactions energy: -665.878 where: short stacking energy: -272.499 Base-Backbone interact. energy: -0.528 local terms energy: -282.350700 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -45.182 tors. eta vs tors. theta energy: -74.988 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: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1318.837823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.837823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.525968 (E_RNA) where: Base-Base interactions energy: -928.608 where: short stacking energy: -396.635 Base-Backbone interact. energy: -0.228 local terms energy: -390.690060 where: bonds (distance) C4'-P energy: -71.509 bonds (distance) P-C4' energy: -69.400 flat angles C4'-P-C4' energy: -83.301 flat angles P-C4'-P energy: -54.918 tors. eta vs tors. theta energy: -111.562 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1301.772425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.772425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.063060 (E_RNA) where: Base-Base interactions energy: -918.221 where: short stacking energy: -372.898 Base-Backbone interact. energy: -1.002 local terms energy: -383.839693 where: bonds (distance) C4'-P energy: -64.785 bonds (distance) P-C4' energy: -78.414 flat angles C4'-P-C4' energy: -77.714 flat angles P-C4'-P energy: -52.529 tors. eta vs tors. theta energy: -110.397 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1281.258322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.258322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.882472 (E_RNA) where: Base-Base interactions energy: -906.018 where: short stacking energy: -375.192 Base-Backbone interact. energy: -1.281 local terms energy: -374.583768 where: bonds (distance) C4'-P energy: -66.668 bonds (distance) P-C4' energy: -68.733 flat angles C4'-P-C4' energy: -72.404 flat angles P-C4'-P energy: -48.143 tors. eta vs tors. theta energy: -118.637 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1236.447239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.447239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.439025 (E_RNA) where: Base-Base interactions energy: -871.020 where: short stacking energy: -352.635 Base-Backbone interact. energy: -2.398 local terms energy: -364.021110 where: bonds (distance) C4'-P energy: -69.713 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -82.347 flat angles P-C4'-P energy: -52.463 tors. eta vs tors. theta energy: -110.813 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1209.366894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.366894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.319869 (E_RNA) where: Base-Base interactions energy: -860.111 where: short stacking energy: -363.507 Base-Backbone interact. energy: -0.827 local terms energy: -349.382375 where: bonds (distance) C4'-P energy: -62.010 bonds (distance) P-C4' energy: -57.041 flat angles C4'-P-C4' energy: -78.883 flat angles P-C4'-P energy: -47.578 tors. eta vs tors. theta energy: -103.871 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1148.409417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.409417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.526035 (E_RNA) where: Base-Base interactions energy: -808.606 where: short stacking energy: -317.722 Base-Backbone interact. energy: -2.260 local terms energy: -338.659866 where: bonds (distance) C4'-P energy: -70.074 bonds (distance) P-C4' energy: -60.565 flat angles C4'-P-C4' energy: -74.013 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -92.768 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: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1090.113138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.113138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.175756 (E_RNA) where: Base-Base interactions energy: -772.099 where: short stacking energy: -314.323 Base-Backbone interact. energy: -1.875 local terms energy: -317.200848 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -58.662 flat angles C4'-P-C4' energy: -65.767 flat angles P-C4'-P energy: -51.031 tors. eta vs tors. theta energy: -92.334 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: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1011.901859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.901859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.122216 (E_RNA) where: Base-Base interactions energy: -693.870 where: short stacking energy: -294.120 Base-Backbone interact. energy: 1.363 local terms energy: -320.614738 where: bonds (distance) C4'-P energy: -59.306 bonds (distance) P-C4' energy: -64.161 flat angles C4'-P-C4' energy: -68.220 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -91.367 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: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -992.239597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.239597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.890509 (E_RNA) where: Base-Base interactions energy: -694.460 where: short stacking energy: -286.156 Base-Backbone interact. energy: -0.677 local terms energy: -298.753692 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -67.265 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -81.448 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: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -964.366160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.366160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.572583 (E_RNA) where: Base-Base interactions energy: -678.376 where: short stacking energy: -296.354 Base-Backbone interact. energy: 0.913 local terms energy: -288.109610 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -71.153 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -77.062 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: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1336.946338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.946338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.734517 (E_RNA) where: Base-Base interactions energy: -937.234 where: short stacking energy: -373.431 Base-Backbone interact. energy: -0.563 local terms energy: -399.937668 where: bonds (distance) C4'-P energy: -69.091 bonds (distance) P-C4' energy: -71.587 flat angles C4'-P-C4' energy: -84.158 flat angles P-C4'-P energy: -60.686 tors. eta vs tors. theta energy: -114.416 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1291.809707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.809707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.225274 (E_RNA) where: Base-Base interactions energy: -902.627 where: short stacking energy: -363.067 Base-Backbone interact. energy: -0.710 local terms energy: -388.888223 where: bonds (distance) C4'-P energy: -68.386 bonds (distance) P-C4' energy: -73.746 flat angles C4'-P-C4' energy: -84.237 flat angles P-C4'-P energy: -54.287 tors. eta vs tors. theta energy: -108.232 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: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1248.320661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.320661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.393048 (E_RNA) where: Base-Base interactions energy: -867.770 where: short stacking energy: -372.842 Base-Backbone interact. energy: -2.319 local terms energy: -379.303559 where: bonds (distance) C4'-P energy: -71.843 bonds (distance) P-C4' energy: -64.830 flat angles C4'-P-C4' energy: -83.144 flat angles P-C4'-P energy: -55.411 tors. eta vs tors. theta energy: -104.076 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1226.645818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.645818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.034072 (E_RNA) where: Base-Base interactions energy: -862.113 where: short stacking energy: -355.316 Base-Backbone interact. energy: -0.718 local terms energy: -365.202862 where: bonds (distance) C4'-P energy: -63.546 bonds (distance) P-C4' energy: -61.525 flat angles C4'-P-C4' energy: -85.138 flat angles P-C4'-P energy: -53.803 tors. eta vs tors. theta energy: -101.191 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: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1203.359824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.359824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.713679 (E_RNA) where: Base-Base interactions energy: -836.541 where: short stacking energy: -361.249 Base-Backbone interact. energy: -0.755 local terms energy: -367.417690 where: bonds (distance) C4'-P energy: -61.770 bonds (distance) P-C4' energy: -75.168 flat angles C4'-P-C4' energy: -79.637 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -117.748 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: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1118.330381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.330381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.688301 (E_RNA) where: Base-Base interactions energy: -780.933 where: short stacking energy: -312.242 Base-Backbone interact. energy: -0.328 local terms energy: -337.427411 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -63.164 flat angles C4'-P-C4' energy: -78.653 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -92.763 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: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1138.652256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.652256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.953451 (E_RNA) where: Base-Base interactions energy: -793.780 where: short stacking energy: -329.554 Base-Backbone interact. energy: 0.062 local terms energy: -346.235466 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -58.702 flat angles C4'-P-C4' energy: -75.601 flat angles P-C4'-P energy: -57.212 tors. eta vs tors. theta energy: -100.891 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: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1014.616985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.616985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.096376 (E_RNA) where: Base-Base interactions energy: -721.495 where: short stacking energy: -290.109 Base-Backbone interact. energy: 2.232 local terms energy: -298.833203 where: bonds (distance) C4'-P energy: -60.240 bonds (distance) P-C4' energy: -59.425 flat angles C4'-P-C4' energy: -64.318 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -76.082 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: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -985.965874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.965874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.936870 (E_RNA) where: Base-Base interactions energy: -664.858 where: short stacking energy: -278.774 Base-Backbone interact. energy: -1.565 local terms energy: -321.514750 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -81.399 flat angles P-C4'-P energy: -49.878 tors. eta vs tors. theta energy: -80.973 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: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -956.526349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.526349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.102541 (E_RNA) where: Base-Base interactions energy: -677.960 where: short stacking energy: -283.088 Base-Backbone interact. energy: -1.370 local terms energy: -278.773214 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -58.853 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -74.114 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: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1365.301144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.301144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.714471 (E_RNA) where: Base-Base interactions energy: -950.741 where: short stacking energy: -395.528 Base-Backbone interact. energy: -1.935 local terms energy: -414.038005 where: bonds (distance) C4'-P energy: -75.272 bonds (distance) P-C4' energy: -79.123 flat angles C4'-P-C4' energy: -85.913 flat angles P-C4'-P energy: -55.655 tors. eta vs tors. theta energy: -118.076 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: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1295.563809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.563809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.094457 (E_RNA) where: Base-Base interactions energy: -916.537 where: short stacking energy: -369.684 Base-Backbone interact. energy: -0.536 local terms energy: -379.021486 where: bonds (distance) C4'-P energy: -72.336 bonds (distance) P-C4' energy: -60.318 flat angles C4'-P-C4' energy: -76.116 flat angles P-C4'-P energy: -56.795 tors. eta vs tors. theta energy: -113.456 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1259.870999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.870999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.344088 (E_RNA) where: Base-Base interactions energy: -865.551 where: short stacking energy: -374.881 Base-Backbone interact. energy: -1.359 local terms energy: -393.433762 where: bonds (distance) C4'-P energy: -75.049 bonds (distance) P-C4' energy: -75.576 flat angles C4'-P-C4' energy: -86.465 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -111.994 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: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1238.677324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.677324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.427247 (E_RNA) where: Base-Base interactions energy: -870.300 where: short stacking energy: -359.763 Base-Backbone interact. energy: -1.360 local terms energy: -367.766579 where: bonds (distance) C4'-P energy: -62.480 bonds (distance) P-C4' energy: -68.299 flat angles C4'-P-C4' energy: -80.343 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -113.276 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1183.131166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.131166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.573408 (E_RNA) where: Base-Base interactions energy: -819.289 where: short stacking energy: -352.925 Base-Backbone interact. energy: 0.228 local terms energy: -364.512340 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -66.097 flat angles C4'-P-C4' energy: -81.084 flat angles P-C4'-P energy: -56.657 tors. eta vs tors. theta energy: -101.670 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: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1136.060556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.060556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.694766 (E_RNA) where: Base-Base interactions energy: -802.832 where: short stacking energy: -342.086 Base-Backbone interact. energy: -0.065 local terms energy: -334.797606 where: bonds (distance) C4'-P energy: -66.234 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -69.900 flat angles P-C4'-P energy: -52.420 tors. eta vs tors. theta energy: -93.809 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: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1113.758469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.758469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.154547 (E_RNA) where: Base-Base interactions energy: -776.167 where: short stacking energy: -327.799 Base-Backbone interact. energy: -1.374 local terms energy: -337.613414 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -62.331 flat angles C4'-P-C4' energy: -76.049 flat angles P-C4'-P energy: -54.367 tors. eta vs tors. theta energy: -88.726 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: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1038.394826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.394826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.169575 (E_RNA) where: Base-Base interactions energy: -719.622 where: short stacking energy: -296.014 Base-Backbone interact. energy: -0.846 local terms energy: -318.701556 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -64.243 flat angles C4'-P-C4' energy: -64.084 flat angles P-C4'-P energy: -52.034 tors. eta vs tors. theta energy: -92.357 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: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -991.257233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.257233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.411057 (E_RNA) where: Base-Base interactions energy: -688.596 where: short stacking energy: -270.385 Base-Backbone interact. energy: -1.263 local terms energy: -303.552155 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -59.081 flat angles C4'-P-C4' energy: -68.145 flat angles P-C4'-P energy: -48.643 tors. eta vs tors. theta energy: -79.692 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: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -966.987804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.987804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.972241 (E_RNA) where: Base-Base interactions energy: -683.400 where: short stacking energy: -296.861 Base-Backbone interact. energy: -0.462 local terms energy: -285.110265 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -60.167 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -81.650 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: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1332.578279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.578279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.842349 (E_RNA) where: Base-Base interactions energy: -943.225 where: short stacking energy: -393.665 Base-Backbone interact. energy: -0.898 local terms energy: -388.719612 where: bonds (distance) C4'-P energy: -67.454 bonds (distance) P-C4' energy: -67.671 flat angles C4'-P-C4' energy: -77.717 flat angles P-C4'-P energy: -56.392 tors. eta vs tors. theta energy: -119.486 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1303.987545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.987545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.638407 (E_RNA) where: Base-Base interactions energy: -904.609 where: short stacking energy: -372.839 Base-Backbone interact. energy: -2.070 local terms energy: -397.959042 where: bonds (distance) C4'-P energy: -77.512 bonds (distance) P-C4' energy: -73.419 flat angles C4'-P-C4' energy: -79.975 flat angles P-C4'-P energy: -56.227 tors. eta vs tors. theta energy: -110.826 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1251.292416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.292416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.216745 (E_RNA) where: Base-Base interactions energy: -879.553 where: short stacking energy: -369.960 Base-Backbone interact. energy: -0.640 local terms energy: -372.023742 where: bonds (distance) C4'-P energy: -58.648 bonds (distance) P-C4' energy: -72.721 flat angles C4'-P-C4' energy: -81.027 flat angles P-C4'-P energy: -50.359 tors. eta vs tors. theta energy: -109.269 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1241.459873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.459873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.458926 (E_RNA) where: Base-Base interactions energy: -864.293 where: short stacking energy: -366.396 Base-Backbone interact. energy: -1.663 local terms energy: -376.503008 where: bonds (distance) C4'-P energy: -61.753 bonds (distance) P-C4' energy: -72.697 flat angles C4'-P-C4' energy: -70.724 flat angles P-C4'-P energy: -58.248 tors. eta vs tors. theta energy: -113.080 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: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1191.018932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.018932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.722902 (E_RNA) where: Base-Base interactions energy: -825.692 where: short stacking energy: -356.505 Base-Backbone interact. energy: -1.585 local terms energy: -364.445719 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -66.574 flat angles C4'-P-C4' energy: -83.716 flat angles P-C4'-P energy: -51.390 tors. eta vs tors. theta energy: -105.935 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1088.279212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.279212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.134927 (E_RNA) where: Base-Base interactions energy: -780.639 where: short stacking energy: -321.759 Base-Backbone interact. energy: -0.744 local terms energy: -307.751577 where: bonds (distance) C4'-P energy: -55.794 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -47.684 tors. eta vs tors. theta energy: -86.732 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: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1159.356896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.356896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.079207 (E_RNA) where: Base-Base interactions energy: -807.873 where: short stacking energy: -363.395 Base-Backbone interact. energy: -0.641 local terms energy: -351.565671 where: bonds (distance) C4'-P energy: -59.716 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -67.501 flat angles P-C4'-P energy: -56.063 tors. eta vs tors. theta energy: -115.182 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: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1005.296291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.296291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.597794 (E_RNA) where: Base-Base interactions energy: -702.221 where: short stacking energy: -296.634 Base-Backbone interact. energy: -1.711 local terms energy: -302.666102 where: bonds (distance) C4'-P energy: -55.464 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -81.992 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: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -995.152424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.152424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.468456 (E_RNA) where: Base-Base interactions energy: -687.464 where: short stacking energy: -295.321 Base-Backbone interact. energy: -0.365 local terms energy: -308.639708 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -70.539 flat angles C4'-P-C4' energy: -72.932 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -76.482 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: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1017.279945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.279945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.284174 (E_RNA) where: Base-Base interactions energy: -717.119 where: short stacking energy: -303.032 Base-Backbone interact. energy: 2.019 local terms energy: -303.184391 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -65.032 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -89.139 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: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1343.285912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.285912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.754821 (E_RNA) where: Base-Base interactions energy: -937.913 where: short stacking energy: -390.010 Base-Backbone interact. energy: -1.615 local terms energy: -405.227562 where: bonds (distance) C4'-P energy: -67.799 bonds (distance) P-C4' energy: -77.634 flat angles C4'-P-C4' energy: -84.993 flat angles P-C4'-P energy: -53.507 tors. eta vs tors. theta energy: -121.294 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: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1281.093901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.093901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.601726 (E_RNA) where: Base-Base interactions energy: -896.532 where: short stacking energy: -370.802 Base-Backbone interact. energy: -0.941 local terms energy: -384.128526 where: bonds (distance) C4'-P energy: -64.676 bonds (distance) P-C4' energy: -68.080 flat angles C4'-P-C4' energy: -82.201 flat angles P-C4'-P energy: -50.413 tors. eta vs tors. theta energy: -118.758 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: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1263.100821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.100821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.947627 (E_RNA) where: Base-Base interactions energy: -877.802 where: short stacking energy: -351.880 Base-Backbone interact. energy: -0.735 local terms energy: -385.410626 where: bonds (distance) C4'-P energy: -74.898 bonds (distance) P-C4' energy: -66.100 flat angles C4'-P-C4' energy: -83.680 flat angles P-C4'-P energy: -55.470 tors. eta vs tors. theta energy: -105.262 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: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1237.527264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.527264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.638843 (E_RNA) where: Base-Base interactions energy: -850.519 where: short stacking energy: -366.376 Base-Backbone interact. energy: -1.621 local terms energy: -386.498259 where: bonds (distance) C4'-P energy: -77.078 bonds (distance) P-C4' energy: -63.763 flat angles C4'-P-C4' energy: -78.995 flat angles P-C4'-P energy: -54.810 tors. eta vs tors. theta energy: -111.852 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1220.679396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.679396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.308608 (E_RNA) where: Base-Base interactions energy: -822.589 where: short stacking energy: -362.787 Base-Backbone interact. energy: -1.163 local terms energy: -397.556164 where: bonds (distance) C4'-P energy: -57.883 bonds (distance) P-C4' energy: -79.586 flat angles C4'-P-C4' energy: -80.340 flat angles P-C4'-P energy: -63.142 tors. eta vs tors. theta energy: -116.605 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1145.379277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.379277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.816135 (E_RNA) where: Base-Base interactions energy: -802.505 where: short stacking energy: -351.011 Base-Backbone interact. energy: -0.145 local terms energy: -344.165962 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -79.117 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -109.633 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: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1055.421700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.421700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.050884 (E_RNA) where: Base-Base interactions energy: -746.948 where: short stacking energy: -318.271 Base-Backbone interact. energy: -0.434 local terms energy: -309.668996 where: bonds (distance) C4'-P energy: -52.480 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -72.230 flat angles P-C4'-P energy: -48.320 tors. eta vs tors. theta energy: -91.090 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: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1009.369438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.369438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.767317 (E_RNA) where: Base-Base interactions energy: -701.657 where: short stacking energy: -293.381 Base-Backbone interact. energy: 1.527 local terms energy: -310.637627 where: bonds (distance) C4'-P energy: -59.926 bonds (distance) P-C4' energy: -63.587 flat angles C4'-P-C4' energy: -57.334 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -89.873 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: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -978.257127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.257127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.891093 (E_RNA) where: Base-Base interactions energy: -689.662 where: short stacking energy: -287.468 Base-Backbone interact. energy: 0.411 local terms energy: -291.640626 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -63.475 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -78.781 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -998.149305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.149305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.710746 (E_RNA) where: Base-Base interactions energy: -697.249 where: short stacking energy: -296.836 Base-Backbone interact. energy: -1.135 local terms energy: -300.326991 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -59.983 flat angles P-C4'-P energy: -44.608 tors. eta vs tors. theta energy: -84.203 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1317.115269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.115269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.399499 (E_RNA) where: Base-Base interactions energy: -932.735 where: short stacking energy: -388.987 Base-Backbone interact. energy: -0.574 local terms energy: -384.090842 where: bonds (distance) C4'-P energy: -70.680 bonds (distance) P-C4' energy: -70.581 flat angles C4'-P-C4' energy: -80.530 flat angles P-C4'-P energy: -49.089 tors. eta vs tors. theta energy: -113.211 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: 470 Temperature: 0.950000 Total energy: -1281.624920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.624920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.625162 (E_RNA) where: Base-Base interactions energy: -902.706 where: short stacking energy: -386.561 Base-Backbone interact. energy: -0.730 local terms energy: -379.188823 where: bonds (distance) C4'-P energy: -66.275 bonds (distance) P-C4' energy: -69.186 flat angles C4'-P-C4' energy: -78.395 flat angles P-C4'-P energy: -52.768 tors. eta vs tors. theta energy: -112.564 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: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1269.511621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.511621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.203338 (E_RNA) where: Base-Base interactions energy: -878.319 where: short stacking energy: -352.607 Base-Backbone interact. energy: -1.119 local terms energy: -391.765404 where: bonds (distance) C4'-P energy: -68.332 bonds (distance) P-C4' energy: -72.134 flat angles C4'-P-C4' energy: -80.867 flat angles P-C4'-P energy: -58.429 tors. eta vs tors. theta energy: -112.004 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1233.665131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.665131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.766419 (E_RNA) where: Base-Base interactions energy: -859.185 where: short stacking energy: -347.397 Base-Backbone interact. energy: -1.706 local terms energy: -373.875923 where: bonds (distance) C4'-P energy: -75.362 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -74.711 flat angles P-C4'-P energy: -56.057 tors. eta vs tors. theta energy: -112.613 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1208.303493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.303493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.905641 (E_RNA) where: Base-Base interactions energy: -838.163 where: short stacking energy: -343.647 Base-Backbone interact. energy: -0.992 local terms energy: -369.749911 where: bonds (distance) C4'-P energy: -64.993 bonds (distance) P-C4' energy: -70.574 flat angles C4'-P-C4' energy: -74.610 flat angles P-C4'-P energy: -54.767 tors. eta vs tors. theta energy: -104.807 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1158.131718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.131718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.228846 (E_RNA) where: Base-Base interactions energy: -813.030 where: short stacking energy: -361.986 Base-Backbone interact. energy: -0.504 local terms energy: -345.694349 where: bonds (distance) C4'-P energy: -56.244 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -74.698 flat angles P-C4'-P energy: -50.843 tors. eta vs tors. theta energy: -110.267 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: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1064.605668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.605668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.609094 (E_RNA) where: Base-Base interactions energy: -745.598 where: short stacking energy: -309.525 Base-Backbone interact. energy: -0.727 local terms energy: -319.284144 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -61.204 flat angles C4'-P-C4' energy: -61.764 flat angles P-C4'-P energy: -44.684 tors. eta vs tors. theta energy: -86.487 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: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1031.301068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.301068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.167925 (E_RNA) where: Base-Base interactions energy: -706.826 where: short stacking energy: -307.046 Base-Backbone interact. energy: -1.815 local terms energy: -323.526558 where: bonds (distance) C4'-P energy: -60.801 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -77.036 flat angles P-C4'-P energy: -56.241 tors. eta vs tors. theta energy: -90.093 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1017.500295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.500295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.272436 (E_RNA) where: Base-Base interactions energy: -690.985 where: short stacking energy: -285.095 Base-Backbone interact. energy: 0.802 local terms energy: -329.089397 where: bonds (distance) C4'-P energy: -60.686 bonds (distance) P-C4' energy: -66.480 flat angles C4'-P-C4' energy: -69.716 flat angles P-C4'-P energy: -49.003 tors. eta vs tors. theta energy: -83.205 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -955.051438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.051438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.913926 (E_RNA) where: Base-Base interactions energy: -660.553 where: short stacking energy: -274.615 Base-Backbone interact. energy: -0.017 local terms energy: -295.343983 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -66.640 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -73.625 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: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1332.585528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.585528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.605052 (E_RNA) where: Base-Base interactions energy: -929.117 where: short stacking energy: -399.011 Base-Backbone interact. energy: -0.689 local terms energy: -403.798437 where: bonds (distance) C4'-P energy: -67.358 bonds (distance) P-C4' energy: -71.758 flat angles C4'-P-C4' energy: -82.809 flat angles P-C4'-P energy: -60.039 tors. eta vs tors. theta energy: -121.834 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1292.892239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.892239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.333062 (E_RNA) where: Base-Base interactions energy: -886.614 where: short stacking energy: -372.143 Base-Backbone interact. energy: -0.211 local terms energy: -406.507520 where: bonds (distance) C4'-P energy: -74.483 bonds (distance) P-C4' energy: -75.427 flat angles C4'-P-C4' energy: -82.166 flat angles P-C4'-P energy: -55.264 tors. eta vs tors. theta energy: -119.168 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1235.365007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.365007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.632207 (E_RNA) where: Base-Base interactions energy: -862.839 where: short stacking energy: -361.462 Base-Backbone interact. energy: -0.286 local terms energy: -372.507000 where: bonds (distance) C4'-P energy: -67.443 bonds (distance) P-C4' energy: -60.865 flat angles C4'-P-C4' energy: -81.331 flat angles P-C4'-P energy: -56.067 tors. eta vs tors. theta energy: -106.800 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: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1257.161126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.161126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.797528 (E_RNA) where: Base-Base interactions energy: -901.006 where: short stacking energy: -361.026 Base-Backbone interact. energy: -1.517 local terms energy: -355.274556 where: bonds (distance) C4'-P energy: -64.152 bonds (distance) P-C4' energy: -70.098 flat angles C4'-P-C4' energy: -76.231 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -104.830 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1186.458810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.458810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.266662 (E_RNA) where: Base-Base interactions energy: -834.899 where: short stacking energy: -344.781 Base-Backbone interact. energy: -2.158 local terms energy: -350.209648 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -68.278 flat angles C4'-P-C4' energy: -78.034 flat angles P-C4'-P energy: -48.121 tors. eta vs tors. theta energy: -102.180 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1092.704674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.704674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.252418 (E_RNA) where: Base-Base interactions energy: -755.946 where: short stacking energy: -316.699 Base-Backbone interact. energy: -1.537 local terms energy: -335.768930 where: bonds (distance) C4'-P energy: -60.721 bonds (distance) P-C4' energy: -69.708 flat angles C4'-P-C4' energy: -78.052 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -89.444 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: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1093.212550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.212550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.944803 (E_RNA) where: Base-Base interactions energy: -754.929 where: short stacking energy: -319.040 Base-Backbone interact. energy: 0.869 local terms energy: -340.884545 where: bonds (distance) C4'-P energy: -63.089 bonds (distance) P-C4' energy: -63.474 flat angles C4'-P-C4' energy: -67.920 flat angles P-C4'-P energy: -50.000 tors. eta vs tors. theta energy: -96.401 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1002.706667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.706667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.428684 (E_RNA) where: Base-Base interactions energy: -681.981 where: short stacking energy: -281.742 Base-Backbone interact. energy: -0.808 local terms energy: -321.639571 where: bonds (distance) C4'-P energy: -59.777 bonds (distance) P-C4' energy: -66.130 flat angles C4'-P-C4' energy: -72.503 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -83.096 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: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -997.955370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.955370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.295719 (E_RNA) where: Base-Base interactions energy: -678.917 where: short stacking energy: -261.093 Base-Backbone interact. energy: -2.465 local terms energy: -317.913624 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -65.269 flat angles C4'-P-C4' energy: -75.109 flat angles P-C4'-P energy: -54.545 tors. eta vs tors. theta energy: -74.001 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: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -918.347499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.347499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.816413 (E_RNA) where: Base-Base interactions energy: -630.662 where: short stacking energy: -261.214 Base-Backbone interact. energy: -0.822 local terms energy: -288.332801 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -57.520 flat angles C4'-P-C4' energy: -61.364 flat angles P-C4'-P energy: -41.354 tors. eta vs tors. theta energy: -76.651 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: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1334.198881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.198881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.466552 (E_RNA) where: Base-Base interactions energy: -943.523 where: short stacking energy: -387.975 Base-Backbone interact. energy: -2.468 local terms energy: -389.474821 where: bonds (distance) C4'-P energy: -65.541 bonds (distance) P-C4' energy: -76.482 flat angles C4'-P-C4' energy: -79.682 flat angles P-C4'-P energy: -50.504 tors. eta vs tors. theta energy: -117.267 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: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1301.588840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.588840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.903236 (E_RNA) where: Base-Base interactions energy: -909.960 where: short stacking energy: -375.143 Base-Backbone interact. energy: -1.049 local terms energy: -391.894739 where: bonds (distance) C4'-P energy: -72.417 bonds (distance) P-C4' energy: -69.322 flat angles C4'-P-C4' energy: -83.889 flat angles P-C4'-P energy: -49.304 tors. eta vs tors. theta energy: -116.963 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1278.078080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.078080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.640317 (E_RNA) where: Base-Base interactions energy: -916.233 where: short stacking energy: -378.382 Base-Backbone interact. energy: -0.717 local terms energy: -362.690930 where: bonds (distance) C4'-P energy: -62.381 bonds (distance) P-C4' energy: -60.413 flat angles C4'-P-C4' energy: -77.271 flat angles P-C4'-P energy: -55.703 tors. eta vs tors. theta energy: -106.923 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: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1257.207550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.207550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.677054 (E_RNA) where: Base-Base interactions energy: -859.176 where: short stacking energy: -359.455 Base-Backbone interact. energy: -1.404 local terms energy: -397.097008 where: bonds (distance) C4'-P energy: -63.067 bonds (distance) P-C4' energy: -72.956 flat angles C4'-P-C4' energy: -82.573 flat angles P-C4'-P energy: -64.054 tors. eta vs tors. theta energy: -114.447 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1206.825690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.825690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.580372 (E_RNA) where: Base-Base interactions energy: -845.867 where: short stacking energy: -355.668 Base-Backbone interact. energy: -0.602 local terms energy: -362.110899 where: bonds (distance) C4'-P energy: -69.644 bonds (distance) P-C4' energy: -63.412 flat angles C4'-P-C4' energy: -77.852 flat angles P-C4'-P energy: -43.174 tors. eta vs tors. theta energy: -108.029 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1085.293507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.293507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.229525 (E_RNA) where: Base-Base interactions energy: -735.475 where: short stacking energy: -314.002 Base-Backbone interact. energy: -1.592 local terms energy: -350.162890 where: bonds (distance) C4'-P energy: -68.022 bonds (distance) P-C4' energy: -63.917 flat angles C4'-P-C4' energy: -72.225 flat angles P-C4'-P energy: -51.248 tors. eta vs tors. theta energy: -94.751 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: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1116.904748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.904748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.835290 (E_RNA) where: Base-Base interactions energy: -763.746 where: short stacking energy: -335.589 Base-Backbone interact. energy: -1.576 local terms energy: -352.513500 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -76.269 flat angles C4'-P-C4' energy: -70.442 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -107.103 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1008.514165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.514165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.097367 (E_RNA) where: Base-Base interactions energy: -691.397 where: short stacking energy: -284.076 Base-Backbone interact. energy: 0.162 local terms energy: -318.861849 where: bonds (distance) C4'-P energy: -67.552 bonds (distance) P-C4' energy: -75.950 flat angles C4'-P-C4' energy: -67.752 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -78.200 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -983.781612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.781612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.623650 (E_RNA) where: Base-Base interactions energy: -699.802 where: short stacking energy: -303.908 Base-Backbone interact. energy: 0.759 local terms energy: -285.580804 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -53.394 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -46.648 tors. eta vs tors. theta energy: -81.994 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: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -968.452709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.452709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.023994 (E_RNA) where: Base-Base interactions energy: -664.062 where: short stacking energy: -284.199 Base-Backbone interact. energy: 1.252 local terms energy: -307.214271 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -70.587 flat angles C4'-P-C4' energy: -69.893 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -80.347 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: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1337.526962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.526962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.332818 (E_RNA) where: Base-Base interactions energy: -952.092 where: short stacking energy: -380.115 Base-Backbone interact. energy: -0.618 local terms energy: -385.623451 where: bonds (distance) C4'-P energy: -71.744 bonds (distance) P-C4' energy: -62.963 flat angles C4'-P-C4' energy: -83.962 flat angles P-C4'-P energy: -46.167 tors. eta vs tors. theta energy: -120.787 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1304.076856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.076856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.090612 (E_RNA) where: Base-Base interactions energy: -908.255 where: short stacking energy: -387.599 Base-Backbone interact. energy: -1.089 local terms energy: -395.746022 where: bonds (distance) C4'-P energy: -72.546 bonds (distance) P-C4' energy: -79.487 flat angles C4'-P-C4' energy: -81.535 flat angles P-C4'-P energy: -54.260 tors. eta vs tors. theta energy: -107.918 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1250.215879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.215879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.370176 (E_RNA) where: Base-Base interactions energy: -876.884 where: short stacking energy: -352.627 Base-Backbone interact. energy: -2.182 local terms energy: -372.304301 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -65.037 flat angles C4'-P-C4' energy: -78.136 flat angles P-C4'-P energy: -55.736 tors. eta vs tors. theta energy: -111.709 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1236.224525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.224525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.164797 (E_RNA) where: Base-Base interactions energy: -857.760 where: short stacking energy: -375.909 Base-Backbone interact. energy: -0.761 local terms energy: -378.643961 where: bonds (distance) C4'-P energy: -76.055 bonds (distance) P-C4' energy: -64.390 flat angles C4'-P-C4' energy: -78.304 flat angles P-C4'-P energy: -50.687 tors. eta vs tors. theta energy: -109.209 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: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1215.229120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.229120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.372678 (E_RNA) where: Base-Base interactions energy: -865.976 where: short stacking energy: -360.171 Base-Backbone interact. energy: -1.331 local terms energy: -349.065274 where: bonds (distance) C4'-P energy: -59.613 bonds (distance) P-C4' energy: -60.440 flat angles C4'-P-C4' energy: -75.501 flat angles P-C4'-P energy: -48.207 tors. eta vs tors. theta energy: -105.304 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: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1100.015632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.015632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.376876 (E_RNA) where: Base-Base interactions energy: -772.655 where: short stacking energy: -314.024 Base-Backbone interact. energy: -1.577 local terms energy: -327.144576 where: bonds (distance) C4'-P energy: -64.179 bonds (distance) P-C4' energy: -61.164 flat angles C4'-P-C4' energy: -70.660 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -92.840 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1091.941538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.941538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.658708 (E_RNA) where: Base-Base interactions energy: -763.149 where: short stacking energy: -320.055 Base-Backbone interact. energy: -0.815 local terms energy: -331.694713 where: bonds (distance) C4'-P energy: -64.940 bonds (distance) P-C4' energy: -65.654 flat angles C4'-P-C4' energy: -65.098 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -102.493 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1024.885713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.885713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.765075 (E_RNA) where: Base-Base interactions energy: -699.151 where: short stacking energy: -304.061 Base-Backbone interact. energy: -0.534 local terms energy: -326.080130 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -61.966 flat angles C4'-P-C4' energy: -75.510 flat angles P-C4'-P energy: -46.853 tors. eta vs tors. theta energy: -91.567 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -974.294587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.294587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.805046 (E_RNA) where: Base-Base interactions energy: -661.790 where: short stacking energy: -272.585 Base-Backbone interact. energy: 1.083 local terms energy: -315.097586 where: bonds (distance) C4'-P energy: -62.272 bonds (distance) P-C4' energy: -70.566 flat angles C4'-P-C4' energy: -58.956 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -86.044 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: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -939.132015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.132015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.886017 (E_RNA) where: Base-Base interactions energy: -650.446 where: short stacking energy: -283.452 Base-Backbone interact. energy: -1.067 local terms energy: -289.372779 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -57.030 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -83.517 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1332.952944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.952944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.638514 (E_RNA) where: Base-Base interactions energy: -945.655 where: short stacking energy: -396.450 Base-Backbone interact. energy: -1.735 local terms energy: -386.248616 where: bonds (distance) C4'-P energy: -63.117 bonds (distance) P-C4' energy: -71.921 flat angles C4'-P-C4' energy: -89.140 flat angles P-C4'-P energy: -53.184 tors. eta vs tors. theta energy: -108.888 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1308.697929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.697929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.452904 (E_RNA) where: Base-Base interactions energy: -919.199 where: short stacking energy: -382.896 Base-Backbone interact. energy: -2.333 local terms energy: -387.921781 where: bonds (distance) C4'-P energy: -73.531 bonds (distance) P-C4' energy: -66.883 flat angles C4'-P-C4' energy: -80.076 flat angles P-C4'-P energy: -51.964 tors. eta vs tors. theta energy: -115.469 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1262.980165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.980165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.627817 (E_RNA) where: Base-Base interactions energy: -892.195 where: short stacking energy: -358.582 Base-Backbone interact. energy: -1.205 local terms energy: -370.228142 where: bonds (distance) C4'-P energy: -65.230 bonds (distance) P-C4' energy: -65.436 flat angles C4'-P-C4' energy: -74.479 flat angles P-C4'-P energy: -50.954 tors. eta vs tors. theta energy: -114.129 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: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1221.246524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.246524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.819628 (E_RNA) where: Base-Base interactions energy: -844.482 where: short stacking energy: -364.662 Base-Backbone interact. energy: -1.743 local terms energy: -375.595152 where: bonds (distance) C4'-P energy: -70.304 bonds (distance) P-C4' energy: -70.487 flat angles C4'-P-C4' energy: -75.225 flat angles P-C4'-P energy: -48.301 tors. eta vs tors. theta energy: -111.278 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1212.363567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.363567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.603982 (E_RNA) where: Base-Base interactions energy: -846.193 where: short stacking energy: -363.799 Base-Backbone interact. energy: -0.199 local terms energy: -366.212387 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -61.373 flat angles C4'-P-C4' energy: -77.808 flat angles P-C4'-P energy: -56.162 tors. eta vs tors. theta energy: -114.742 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1145.394072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.394072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.504025 (E_RNA) where: Base-Base interactions energy: -809.063 where: short stacking energy: -345.037 Base-Backbone interact. energy: -2.501 local terms energy: -335.940471 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -61.326 flat angles C4'-P-C4' energy: -66.814 flat angles P-C4'-P energy: -49.932 tors. eta vs tors. theta energy: -101.258 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: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1081.791042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.791042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.420359 (E_RNA) where: Base-Base interactions energy: -755.271 where: short stacking energy: -322.865 Base-Backbone interact. energy: -0.386 local terms energy: -326.763524 where: bonds (distance) C4'-P energy: -66.139 bonds (distance) P-C4' energy: -62.757 flat angles C4'-P-C4' energy: -67.825 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -86.397 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: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1050.221953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.221953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.020340 (E_RNA) where: Base-Base interactions energy: -720.263 where: short stacking energy: -284.002 Base-Backbone interact. energy: -2.351 local terms energy: -328.406375 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -74.939 flat angles P-C4'-P energy: -55.881 tors. eta vs tors. theta energy: -94.834 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1032.726244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.726244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.407117 (E_RNA) where: Base-Base interactions energy: -697.684 where: short stacking energy: -319.890 Base-Backbone interact. energy: -1.685 local terms energy: -335.038398 where: bonds (distance) C4'-P energy: -64.952 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -72.352 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -95.200 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: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -969.199734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.199734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.575352 (E_RNA) where: Base-Base interactions energy: -687.778 where: short stacking energy: -283.950 Base-Backbone interact. energy: 0.791 local terms energy: -283.587939 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -67.784 flat angles C4'-P-C4' energy: -61.192 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -78.338 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: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1343.285362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.285362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.503117 (E_RNA) where: Base-Base interactions energy: -946.990 where: short stacking energy: -397.506 Base-Backbone interact. energy: -0.424 local terms energy: -396.088393 where: bonds (distance) C4'-P energy: -74.069 bonds (distance) P-C4' energy: -74.999 flat angles C4'-P-C4' energy: -78.549 flat angles P-C4'-P energy: -55.976 tors. eta vs tors. theta energy: -112.495 Dist. restrs. and SS energy: 0.218 (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: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1281.530546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.530546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.108863 (E_RNA) where: Base-Base interactions energy: -885.868 where: short stacking energy: -368.031 Base-Backbone interact. energy: -1.587 local terms energy: -394.653458 where: bonds (distance) C4'-P energy: -72.338 bonds (distance) P-C4' energy: -74.731 flat angles C4'-P-C4' energy: -81.890 flat angles P-C4'-P energy: -57.985 tors. eta vs tors. theta energy: -107.709 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1273.834947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.834947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.850508 (E_RNA) where: Base-Base interactions energy: -879.882 where: short stacking energy: -359.290 Base-Backbone interact. energy: -1.366 local terms energy: -393.602043 where: bonds (distance) C4'-P energy: -66.969 bonds (distance) P-C4' energy: -73.495 flat angles C4'-P-C4' energy: -82.225 flat angles P-C4'-P energy: -58.175 tors. eta vs tors. theta energy: -112.738 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1213.944313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.944313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.566279 (E_RNA) where: Base-Base interactions energy: -845.066 where: short stacking energy: -349.749 Base-Backbone interact. energy: -1.371 local terms energy: -368.129507 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -77.008 flat angles C4'-P-C4' energy: -75.072 flat angles P-C4'-P energy: -48.908 tors. eta vs tors. theta energy: -109.880 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1195.374188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.374188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.364317 (E_RNA) where: Base-Base interactions energy: -855.524 where: short stacking energy: -366.257 Base-Backbone interact. energy: -1.803 local terms energy: -339.036678 where: bonds (distance) C4'-P energy: -61.223 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -70.208 flat angles P-C4'-P energy: -56.866 tors. eta vs tors. theta energy: -104.263 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: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1117.551211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.551211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.881902 (E_RNA) where: Base-Base interactions energy: -787.777 where: short stacking energy: -341.774 Base-Backbone interact. energy: 1.358 local terms energy: -331.463029 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -61.441 flat angles C4'-P-C4' energy: -77.274 flat angles P-C4'-P energy: -54.141 tors. eta vs tors. theta energy: -100.285 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1051.086029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.086029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.391841 (E_RNA) where: Base-Base interactions energy: -704.375 where: short stacking energy: -291.562 Base-Backbone interact. energy: -0.531 local terms energy: -347.486187 where: bonds (distance) C4'-P energy: -63.895 bonds (distance) P-C4' energy: -65.384 flat angles C4'-P-C4' energy: -74.749 flat angles P-C4'-P energy: -47.878 tors. eta vs tors. theta energy: -95.580 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: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1025.848414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.848414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.807215 (E_RNA) where: Base-Base interactions energy: -716.936 where: short stacking energy: -297.702 Base-Backbone interact. energy: -0.353 local terms energy: -309.518538 where: bonds (distance) C4'-P energy: -62.259 bonds (distance) P-C4' energy: -55.830 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -47.950 tors. eta vs tors. theta energy: -77.738 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -990.501031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.501031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.557146 (E_RNA) where: Base-Base interactions energy: -670.016 where: short stacking energy: -305.123 Base-Backbone interact. energy: -0.562 local terms energy: -322.979041 where: bonds (distance) C4'-P energy: -54.319 bonds (distance) P-C4' energy: -62.977 flat angles C4'-P-C4' energy: -65.038 flat angles P-C4'-P energy: -50.853 tors. eta vs tors. theta energy: -89.792 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -950.583009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.583009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.479195 (E_RNA) where: Base-Base interactions energy: -663.261 where: short stacking energy: -277.930 Base-Backbone interact. energy: -1.310 local terms energy: -286.908510 where: bonds (distance) C4'-P energy: -61.923 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -75.414 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: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1321.129071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.129071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.480783 (E_RNA) where: Base-Base interactions energy: -928.252 where: short stacking energy: -373.089 Base-Backbone interact. energy: -1.759 local terms energy: -391.470626 where: bonds (distance) C4'-P energy: -74.166 bonds (distance) P-C4' energy: -66.445 flat angles C4'-P-C4' energy: -81.455 flat angles P-C4'-P energy: -54.288 tors. eta vs tors. theta energy: -115.116 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1255.468541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.468541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.198450 (E_RNA) where: Base-Base interactions energy: -886.199 where: short stacking energy: -364.786 Base-Backbone interact. energy: -0.757 local terms energy: -369.243100 where: bonds (distance) C4'-P energy: -64.779 bonds (distance) P-C4' energy: -65.818 flat angles C4'-P-C4' energy: -77.603 flat angles P-C4'-P energy: -57.267 tors. eta vs tors. theta energy: -103.776 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1276.131654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.131654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.780527 (E_RNA) where: Base-Base interactions energy: -877.428 where: short stacking energy: -348.595 Base-Backbone interact. energy: -1.484 local terms energy: -397.868438 where: bonds (distance) C4'-P energy: -77.317 bonds (distance) P-C4' energy: -73.000 flat angles C4'-P-C4' energy: -84.997 flat angles P-C4'-P energy: -55.960 tors. eta vs tors. theta energy: -106.595 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1221.473789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.473789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.906177 (E_RNA) where: Base-Base interactions energy: -845.781 where: short stacking energy: -368.847 Base-Backbone interact. energy: 0.106 local terms energy: -376.231708 where: bonds (distance) C4'-P energy: -64.592 bonds (distance) P-C4' energy: -64.490 flat angles C4'-P-C4' energy: -87.895 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -110.838 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1158.479134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.479134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.411834 (E_RNA) where: Base-Base interactions energy: -809.303 where: short stacking energy: -369.772 Base-Backbone interact. energy: -1.285 local terms energy: -348.823690 where: bonds (distance) C4'-P energy: -54.974 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -76.804 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -118.353 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: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1194.865190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.865190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.533422 (E_RNA) where: Base-Base interactions energy: -840.046 where: short stacking energy: -344.430 Base-Backbone interact. energy: -1.842 local terms energy: -353.645612 where: bonds (distance) C4'-P energy: -65.127 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -76.345 flat angles P-C4'-P energy: -46.783 tors. eta vs tors. theta energy: -103.523 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1063.394233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.394233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.675995 (E_RNA) where: Base-Base interactions energy: -745.029 where: short stacking energy: -326.914 Base-Backbone interact. energy: 0.479 local terms energy: -320.126387 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -70.843 flat angles P-C4'-P energy: -47.464 tors. eta vs tors. theta energy: -95.569 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: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1038.154599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.154599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.683983 (E_RNA) where: Base-Base interactions energy: -708.643 where: short stacking energy: -299.564 Base-Backbone interact. energy: -0.431 local terms energy: -329.609814 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -66.935 flat angles C4'-P-C4' energy: -69.400 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -94.026 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -996.248268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.248268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.682023 (E_RNA) where: Base-Base interactions energy: -699.892 where: short stacking energy: -282.270 Base-Backbone interact. energy: -0.497 local terms energy: -296.293014 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -59.240 flat angles C4'-P-C4' energy: -70.127 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -80.093 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: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -972.032923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.032923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.292406 (E_RNA) where: Base-Base interactions energy: -679.957 where: short stacking energy: -288.700 Base-Backbone interact. energy: -0.489 local terms energy: -292.846715 where: bonds (distance) C4'-P energy: -61.991 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -80.472 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: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1324.705604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.705604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.943935 (E_RNA) where: Base-Base interactions energy: -944.773 where: short stacking energy: -398.342 Base-Backbone interact. energy: -1.008 local terms energy: -380.162519 where: bonds (distance) C4'-P energy: -69.499 bonds (distance) P-C4' energy: -65.666 flat angles C4'-P-C4' energy: -75.099 flat angles P-C4'-P energy: -56.398 tors. eta vs tors. theta energy: -113.501 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1275.320235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.320235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.862364 (E_RNA) where: Base-Base interactions energy: -893.461 where: short stacking energy: -377.157 Base-Backbone interact. energy: -0.506 local terms energy: -381.895034 where: bonds (distance) C4'-P energy: -73.064 bonds (distance) P-C4' energy: -66.767 flat angles C4'-P-C4' energy: -81.090 flat angles P-C4'-P energy: -52.252 tors. eta vs tors. theta energy: -108.722 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: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1250.348084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.348084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.508033 (E_RNA) where: Base-Base interactions energy: -870.167 where: short stacking energy: -370.366 Base-Backbone interact. energy: 0.371 local terms energy: -381.711516 where: bonds (distance) C4'-P energy: -63.487 bonds (distance) P-C4' energy: -73.472 flat angles C4'-P-C4' energy: -78.418 flat angles P-C4'-P energy: -51.205 tors. eta vs tors. theta energy: -115.130 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1251.546967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.546967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.340817 (E_RNA) where: Base-Base interactions energy: -859.062 where: short stacking energy: -367.909 Base-Backbone interact. energy: -2.570 local terms energy: -391.709413 where: bonds (distance) C4'-P energy: -74.302 bonds (distance) P-C4' energy: -66.790 flat angles C4'-P-C4' energy: -80.167 flat angles P-C4'-P energy: -52.300 tors. eta vs tors. theta energy: -118.150 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: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1181.653857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.653857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.726205 (E_RNA) where: Base-Base interactions energy: -808.603 where: short stacking energy: -367.800 Base-Backbone interact. energy: -1.687 local terms energy: -372.436267 where: bonds (distance) C4'-P energy: -68.537 bonds (distance) P-C4' energy: -58.028 flat angles C4'-P-C4' energy: -80.984 flat angles P-C4'-P energy: -53.760 tors. eta vs tors. theta energy: -111.128 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: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1174.069664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.069664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.643171 (E_RNA) where: Base-Base interactions energy: -838.988 where: short stacking energy: -339.289 Base-Backbone interact. energy: -0.421 local terms energy: -335.234935 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -57.817 flat angles C4'-P-C4' energy: -77.563 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -107.415 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1064.943933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.943933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.172359 (E_RNA) where: Base-Base interactions energy: -726.591 where: short stacking energy: -328.060 Base-Backbone interact. energy: -1.584 local terms energy: -338.997578 where: bonds (distance) C4'-P energy: -59.289 bonds (distance) P-C4' energy: -62.640 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -56.526 tors. eta vs tors. theta energy: -99.331 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: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1055.509859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.509859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.700156 (E_RNA) where: Base-Base interactions energy: -734.564 where: short stacking energy: -316.672 Base-Backbone interact. energy: -1.599 local terms energy: -322.537498 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -65.236 flat angles C4'-P-C4' energy: -73.252 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -95.948 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -989.404588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.404588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.340723 (E_RNA) where: Base-Base interactions energy: -711.436 where: short stacking energy: -281.918 Base-Backbone interact. energy: -0.459 local terms energy: -278.445443 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -58.942 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -80.554 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: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -931.869123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.869123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.162649 (E_RNA) where: Base-Base interactions energy: -658.608 where: short stacking energy: -280.627 Base-Backbone interact. energy: 0.689 local terms energy: -275.243827 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -71.502 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1323.198332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.198332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.418844 (E_RNA) where: Base-Base interactions energy: -949.717 where: short stacking energy: -395.346 Base-Backbone interact. energy: -2.772 local terms energy: -371.929558 where: bonds (distance) C4'-P energy: -73.114 bonds (distance) P-C4' energy: -63.064 flat angles C4'-P-C4' energy: -76.855 flat angles P-C4'-P energy: -47.470 tors. eta vs tors. theta energy: -111.426 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: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1285.476204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.476204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.905272 (E_RNA) where: Base-Base interactions energy: -898.452 where: short stacking energy: -374.967 Base-Backbone interact. energy: -1.343 local terms energy: -386.109577 where: bonds (distance) C4'-P energy: -70.625 bonds (distance) P-C4' energy: -61.300 flat angles C4'-P-C4' energy: -74.349 flat angles P-C4'-P energy: -61.959 tors. eta vs tors. theta energy: -117.877 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1258.330856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.330856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.218348 (E_RNA) where: Base-Base interactions energy: -881.110 where: short stacking energy: -361.920 Base-Backbone interact. energy: -1.480 local terms energy: -377.627778 where: bonds (distance) C4'-P energy: -70.102 bonds (distance) P-C4' energy: -66.906 flat angles C4'-P-C4' energy: -80.145 flat angles P-C4'-P energy: -49.540 tors. eta vs tors. theta energy: -110.935 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: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1252.061182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.061182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.947385 (E_RNA) where: Base-Base interactions energy: -886.620 where: short stacking energy: -374.782 Base-Backbone interact. energy: -0.666 local terms energy: -365.661691 where: bonds (distance) C4'-P energy: -65.585 bonds (distance) P-C4' energy: -69.892 flat angles C4'-P-C4' energy: -66.487 flat angles P-C4'-P energy: -55.485 tors. eta vs tors. theta energy: -108.213 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1207.612093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.612093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.107952 (E_RNA) where: Base-Base interactions energy: -862.259 where: short stacking energy: -347.913 Base-Backbone interact. energy: -1.114 local terms energy: -344.734760 where: bonds (distance) C4'-P energy: -59.624 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -72.962 flat angles P-C4'-P energy: -58.242 tors. eta vs tors. theta energy: -98.074 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1122.343375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.343375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.675497 (E_RNA) where: Base-Base interactions energy: -769.214 where: short stacking energy: -344.050 Base-Backbone interact. energy: -0.577 local terms energy: -354.884463 where: bonds (distance) C4'-P energy: -55.786 bonds (distance) P-C4' energy: -64.127 flat angles C4'-P-C4' energy: -79.802 flat angles P-C4'-P energy: -47.340 tors. eta vs tors. theta energy: -107.829 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: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1051.131994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.131994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.809507 (E_RNA) where: Base-Base interactions energy: -707.577 where: short stacking energy: -299.397 Base-Backbone interact. energy: -1.173 local terms energy: -343.059068 where: bonds (distance) C4'-P energy: -60.363 bonds (distance) P-C4' energy: -61.588 flat angles C4'-P-C4' energy: -77.356 flat angles P-C4'-P energy: -47.413 tors. eta vs tors. theta energy: -96.338 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: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1041.306426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.306426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.574125 (E_RNA) where: Base-Base interactions energy: -731.136 where: short stacking energy: -306.425 Base-Backbone interact. energy: -1.705 local terms energy: -309.733389 where: bonds (distance) C4'-P energy: -55.630 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -71.209 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -101.257 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: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1001.578684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.578684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.292368 (E_RNA) where: Base-Base interactions energy: -707.187 where: short stacking energy: -297.414 Base-Backbone interact. energy: 0.191 local terms energy: -296.296146 where: bonds (distance) C4'-P energy: -57.383 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -70.514 flat angles P-C4'-P energy: -45.762 tors. eta vs tors. theta energy: -80.196 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: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -970.737096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.737096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.307856 (E_RNA) where: Base-Base interactions energy: -665.613 where: short stacking energy: -276.845 Base-Backbone interact. energy: 1.054 local terms energy: -307.749161 where: bonds (distance) C4'-P energy: -58.452 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -75.099 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -84.222 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: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1303.961818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.961818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.259740 (E_RNA) where: Base-Base interactions energy: -921.764 where: short stacking energy: -380.570 Base-Backbone interact. energy: -1.634 local terms energy: -381.861619 where: bonds (distance) C4'-P energy: -72.230 bonds (distance) P-C4' energy: -65.728 flat angles C4'-P-C4' energy: -82.732 flat angles P-C4'-P energy: -51.751 tors. eta vs tors. theta energy: -109.422 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1306.218352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.218352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.992421 (E_RNA) where: Base-Base interactions energy: -917.484 where: short stacking energy: -366.556 Base-Backbone interact. energy: -1.943 local terms energy: -387.565523 where: bonds (distance) C4'-P energy: -64.852 bonds (distance) P-C4' energy: -73.569 flat angles C4'-P-C4' energy: -72.880 flat angles P-C4'-P energy: -60.492 tors. eta vs tors. theta energy: -115.772 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1249.498214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.498214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.077188 (E_RNA) where: Base-Base interactions energy: -874.880 where: short stacking energy: -358.035 Base-Backbone interact. energy: -2.586 local terms energy: -372.611959 where: bonds (distance) C4'-P energy: -61.956 bonds (distance) P-C4' energy: -75.544 flat angles C4'-P-C4' energy: -67.435 flat angles P-C4'-P energy: -59.681 tors. eta vs tors. theta energy: -107.996 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1247.663889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.663889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.236849 (E_RNA) where: Base-Base interactions energy: -872.079 where: short stacking energy: -358.463 Base-Backbone interact. energy: -1.660 local terms energy: -375.497542 where: bonds (distance) C4'-P energy: -67.146 bonds (distance) P-C4' energy: -66.802 flat angles C4'-P-C4' energy: -74.853 flat angles P-C4'-P energy: -59.358 tors. eta vs tors. theta energy: -107.339 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: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1223.539963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.539963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.259004 (E_RNA) where: Base-Base interactions energy: -862.077 where: short stacking energy: -364.293 Base-Backbone interact. energy: 0.159 local terms energy: -362.340992 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -56.106 flat angles C4'-P-C4' energy: -80.749 flat angles P-C4'-P energy: -55.250 tors. eta vs tors. theta energy: -115.496 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: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1137.989976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.989976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.187145 (E_RNA) where: Base-Base interactions energy: -783.261 where: short stacking energy: -327.890 Base-Backbone interact. energy: -1.102 local terms energy: -354.824470 where: bonds (distance) C4'-P energy: -68.740 bonds (distance) P-C4' energy: -64.223 flat angles C4'-P-C4' energy: -79.639 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -105.696 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1046.281216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.281216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.091335 (E_RNA) where: Base-Base interactions energy: -728.724 where: short stacking energy: -325.572 Base-Backbone interact. energy: -1.414 local terms energy: -316.954045 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -62.917 flat angles C4'-P-C4' energy: -72.570 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -92.612 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: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1055.797103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.797103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.011487 (E_RNA) where: Base-Base interactions energy: -725.285 where: short stacking energy: -302.330 Base-Backbone interact. energy: -1.667 local terms energy: -330.058966 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -71.490 flat angles C4'-P-C4' energy: -77.311 flat angles P-C4'-P energy: -48.417 tors. eta vs tors. theta energy: -93.004 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: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -969.562547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.562547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.954784 (E_RNA) where: Base-Base interactions energy: -680.114 where: short stacking energy: -279.972 Base-Backbone interact. energy: -0.763 local terms energy: -290.077563 where: bonds (distance) C4'-P energy: -63.954 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -82.687 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: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -946.481109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.481109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.360466 (E_RNA) where: Base-Base interactions energy: -643.474 where: short stacking energy: -271.039 Base-Backbone interact. energy: -0.840 local terms energy: -304.046280 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -64.838 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -46.084 tors. eta vs tors. theta energy: -74.677 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1316.578390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.578390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.895540 (E_RNA) where: Base-Base interactions energy: -927.514 where: short stacking energy: -381.595 Base-Backbone interact. energy: -1.479 local terms energy: -389.901790 where: bonds (distance) C4'-P energy: -71.408 bonds (distance) P-C4' energy: -65.215 flat angles C4'-P-C4' energy: -89.528 flat angles P-C4'-P energy: -49.808 tors. eta vs tors. theta energy: -113.943 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1307.117803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.117803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.377230 (E_RNA) where: Base-Base interactions energy: -918.542 where: short stacking energy: -374.886 Base-Backbone interact. energy: -1.448 local terms energy: -387.387900 where: bonds (distance) C4'-P energy: -73.641 bonds (distance) P-C4' energy: -67.074 flat angles C4'-P-C4' energy: -84.415 flat angles P-C4'-P energy: -52.462 tors. eta vs tors. theta energy: -109.796 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: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1263.401682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.401682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.217208 (E_RNA) where: Base-Base interactions energy: -884.873 where: short stacking energy: -383.714 Base-Backbone interact. energy: 0.205 local terms energy: -379.549336 where: bonds (distance) C4'-P energy: -74.334 bonds (distance) P-C4' energy: -66.084 flat angles C4'-P-C4' energy: -74.576 flat angles P-C4'-P energy: -51.852 tors. eta vs tors. theta energy: -112.703 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: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1209.671216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.671216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.829207 (E_RNA) where: Base-Base interactions energy: -830.775 where: short stacking energy: -340.819 Base-Backbone interact. energy: -0.312 local terms energy: -379.742456 where: bonds (distance) C4'-P energy: -70.405 bonds (distance) P-C4' energy: -68.594 flat angles C4'-P-C4' energy: -72.220 flat angles P-C4'-P energy: -52.576 tors. eta vs tors. theta energy: -115.948 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: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1221.347913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.347913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.230164 (E_RNA) where: Base-Base interactions energy: -847.704 where: short stacking energy: -356.365 Base-Backbone interact. energy: -2.235 local terms energy: -372.290832 where: bonds (distance) C4'-P energy: -65.240 bonds (distance) P-C4' energy: -66.399 flat angles C4'-P-C4' energy: -75.910 flat angles P-C4'-P energy: -47.155 tors. eta vs tors. theta energy: -117.587 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: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1146.257943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.257943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.670644 (E_RNA) where: Base-Base interactions energy: -803.068 where: short stacking energy: -342.182 Base-Backbone interact. energy: 0.963 local terms energy: -344.566271 where: bonds (distance) C4'-P energy: -60.632 bonds (distance) P-C4' energy: -58.894 flat angles C4'-P-C4' energy: -76.633 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -103.439 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: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1048.754698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.754698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.811915 (E_RNA) where: Base-Base interactions energy: -717.426 where: short stacking energy: -308.163 Base-Backbone interact. energy: -1.085 local terms energy: -331.301065 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -66.094 flat angles C4'-P-C4' energy: -77.262 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -84.566 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: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1076.033227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.033227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.936118 (E_RNA) where: Base-Base interactions energy: -770.024 where: short stacking energy: -329.443 Base-Backbone interact. energy: 1.587 local terms energy: -309.498707 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -62.950 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -45.289 tors. eta vs tors. theta energy: -95.736 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: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -974.472653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.472653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.685852 (E_RNA) where: Base-Base interactions energy: -665.464 where: short stacking energy: -299.514 Base-Backbone interact. energy: -0.009 local terms energy: -310.213631 where: bonds (distance) C4'-P energy: -57.389 bonds (distance) P-C4' energy: -64.463 flat angles C4'-P-C4' energy: -68.012 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -82.622 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: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -987.372145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.372145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.392335 (E_RNA) where: Base-Base interactions energy: -698.056 where: short stacking energy: -294.362 Base-Backbone interact. energy: 1.052 local terms energy: -292.388413 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -64.482 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -83.300 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1311.010267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.010267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.183024 (E_RNA) where: Base-Base interactions energy: -924.122 where: short stacking energy: -389.969 Base-Backbone interact. energy: -2.461 local terms energy: -385.599180 where: bonds (distance) C4'-P energy: -62.084 bonds (distance) P-C4' energy: -70.202 flat angles C4'-P-C4' energy: -81.863 flat angles P-C4'-P energy: -54.424 tors. eta vs tors. theta energy: -117.025 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1293.117377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.117377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.286367 (E_RNA) where: Base-Base interactions energy: -900.918 where: short stacking energy: -389.450 Base-Backbone interact. energy: 0.888 local terms energy: -393.256230 where: bonds (distance) C4'-P energy: -67.148 bonds (distance) P-C4' energy: -69.574 flat angles C4'-P-C4' energy: -81.705 flat angles P-C4'-P energy: -54.725 tors. eta vs tors. theta energy: -120.105 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1258.006869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.006869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.630813 (E_RNA) where: Base-Base interactions energy: -896.084 where: short stacking energy: -367.300 Base-Backbone interact. energy: -2.922 local terms energy: -359.624729 where: bonds (distance) C4'-P energy: -69.564 bonds (distance) P-C4' energy: -65.361 flat angles C4'-P-C4' energy: -71.417 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -105.435 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1243.749125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.749125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.754085 (E_RNA) where: Base-Base interactions energy: -864.359 where: short stacking energy: -348.936 Base-Backbone interact. energy: -2.014 local terms energy: -378.382028 where: bonds (distance) C4'-P energy: -62.298 bonds (distance) P-C4' energy: -68.164 flat angles C4'-P-C4' energy: -81.742 flat angles P-C4'-P energy: -51.095 tors. eta vs tors. theta energy: -115.083 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: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1196.304853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.304853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.937767 (E_RNA) where: Base-Base interactions energy: -855.227 where: short stacking energy: -346.570 Base-Backbone interact. energy: -2.373 local terms energy: -339.337743 where: bonds (distance) C4'-P energy: -64.468 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -85.166 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -108.434 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1123.167527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.167527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.724054 (E_RNA) where: Base-Base interactions energy: -778.874 where: short stacking energy: -331.340 Base-Backbone interact. energy: -1.126 local terms energy: -344.723652 where: bonds (distance) C4'-P energy: -55.999 bonds (distance) P-C4' energy: -64.446 flat angles C4'-P-C4' energy: -77.755 flat angles P-C4'-P energy: -46.536 tors. eta vs tors. theta energy: -99.988 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: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1083.406588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.406588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.057128 (E_RNA) where: Base-Base interactions energy: -743.844 where: short stacking energy: -337.025 Base-Backbone interact. energy: -1.538 local terms energy: -339.675263 where: bonds (distance) C4'-P energy: -54.478 bonds (distance) P-C4' energy: -59.750 flat angles C4'-P-C4' energy: -76.854 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -100.876 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1063.356671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.356671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.080353 (E_RNA) where: Base-Base interactions energy: -752.961 where: short stacking energy: -301.544 Base-Backbone interact. energy: -1.905 local terms energy: -309.214538 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -48.067 tors. eta vs tors. theta energy: -87.454 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: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -969.363938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.363938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.321964 (E_RNA) where: Base-Base interactions energy: -667.442 where: short stacking energy: -274.708 Base-Backbone interact. energy: 0.322 local terms energy: -303.201465 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -64.484 flat angles C4'-P-C4' energy: -71.268 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -81.113 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: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -949.288234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.288234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.132818 (E_RNA) where: Base-Base interactions energy: -654.014 where: short stacking energy: -280.309 Base-Backbone interact. energy: 0.169 local terms energy: -297.287817 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -52.597 flat angles C4'-P-C4' energy: -70.386 flat angles P-C4'-P energy: -46.644 tors. eta vs tors. theta energy: -76.113 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: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1301.293847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.293847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.286747 (E_RNA) where: Base-Base interactions energy: -914.071 where: short stacking energy: -398.233 Base-Backbone interact. energy: -1.437 local terms energy: -386.778765 where: bonds (distance) C4'-P energy: -75.838 bonds (distance) P-C4' energy: -62.202 flat angles C4'-P-C4' energy: -80.556 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -121.319 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1294.611682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.611682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.246614 (E_RNA) where: Base-Base interactions energy: -911.214 where: short stacking energy: -376.788 Base-Backbone interact. energy: -1.271 local terms energy: -384.760951 where: bonds (distance) C4'-P energy: -61.702 bonds (distance) P-C4' energy: -65.337 flat angles C4'-P-C4' energy: -79.945 flat angles P-C4'-P energy: -62.669 tors. eta vs tors. theta energy: -115.107 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: 482 Temperature: 1.000000 Total energy: -1261.570933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.570933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.847767 (E_RNA) where: Base-Base interactions energy: -884.925 where: short stacking energy: -358.501 Base-Backbone interact. energy: 1.108 local terms energy: -379.031048 where: bonds (distance) C4'-P energy: -65.634 bonds (distance) P-C4' energy: -72.635 flat angles C4'-P-C4' energy: -79.054 flat angles P-C4'-P energy: -50.135 tors. eta vs tors. theta energy: -111.573 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1228.526544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.526544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.690427 (E_RNA) where: Base-Base interactions energy: -857.574 where: short stacking energy: -378.035 Base-Backbone interact. energy: 0.829 local terms energy: -372.945706 where: bonds (distance) C4'-P energy: -60.498 bonds (distance) P-C4' energy: -64.835 flat angles C4'-P-C4' energy: -82.655 flat angles P-C4'-P energy: -55.850 tors. eta vs tors. theta energy: -109.107 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: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1195.590821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.590821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.067532 (E_RNA) where: Base-Base interactions energy: -845.628 where: short stacking energy: -325.286 Base-Backbone interact. energy: -2.134 local terms energy: -349.305724 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -71.798 flat angles C4'-P-C4' energy: -71.317 flat angles P-C4'-P energy: -53.316 tors. eta vs tors. theta energy: -103.148 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: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1148.483562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.483562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.275608 (E_RNA) where: Base-Base interactions energy: -793.978 where: short stacking energy: -343.086 Base-Backbone interact. energy: -0.755 local terms energy: -354.542721 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -64.468 flat angles C4'-P-C4' energy: -73.743 flat angles P-C4'-P energy: -56.699 tors. eta vs tors. theta energy: -105.562 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1054.339450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.339450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.660323 (E_RNA) where: Base-Base interactions energy: -716.445 where: short stacking energy: -302.196 Base-Backbone interact. energy: -1.131 local terms energy: -339.084403 where: bonds (distance) C4'-P energy: -69.453 bonds (distance) P-C4' energy: -81.203 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -50.934 tors. eta vs tors. theta energy: -82.453 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1051.738994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.738994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.008025 (E_RNA) where: Base-Base interactions energy: -723.969 where: short stacking energy: -308.292 Base-Backbone interact. energy: 2.626 local terms energy: -331.664959 where: bonds (distance) C4'-P energy: -54.654 bonds (distance) P-C4' energy: -66.355 flat angles C4'-P-C4' energy: -82.121 flat angles P-C4'-P energy: -46.913 tors. eta vs tors. theta energy: -81.622 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -958.514789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.514789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.748636 (E_RNA) where: Base-Base interactions energy: -667.214 where: short stacking energy: -284.098 Base-Backbone interact. energy: -0.976 local terms energy: -291.558103 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -64.724 flat angles C4'-P-C4' energy: -61.531 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -69.397 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -956.359419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.359419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.487638 (E_RNA) where: Base-Base interactions energy: -671.301 where: short stacking energy: -261.832 Base-Backbone interact. energy: 1.093 local terms energy: -287.279745 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -78.540 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1326.590678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.590678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.166613 (E_RNA) where: Base-Base interactions energy: -914.471 where: short stacking energy: -390.345 Base-Backbone interact. energy: -0.465 local terms energy: -412.230587 where: bonds (distance) C4'-P energy: -73.943 bonds (distance) P-C4' energy: -78.130 flat angles C4'-P-C4' energy: -82.721 flat angles P-C4'-P energy: -55.986 tors. eta vs tors. theta energy: -121.450 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1290.953521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.953521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.944282 (E_RNA) where: Base-Base interactions energy: -911.389 where: short stacking energy: -376.312 Base-Backbone interact. energy: -0.812 local terms energy: -379.742708 where: bonds (distance) C4'-P energy: -74.185 bonds (distance) P-C4' energy: -65.202 flat angles C4'-P-C4' energy: -83.881 flat angles P-C4'-P energy: -49.610 tors. eta vs tors. theta energy: -106.865 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: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1275.758630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.758630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.659546 (E_RNA) where: Base-Base interactions energy: -899.651 where: short stacking energy: -376.058 Base-Backbone interact. energy: -0.976 local terms energy: -376.033135 where: bonds (distance) C4'-P energy: -64.958 bonds (distance) P-C4' energy: -70.336 flat angles C4'-P-C4' energy: -76.471 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -117.535 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: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1254.152791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.152791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.057515 (E_RNA) where: Base-Base interactions energy: -879.317 where: short stacking energy: -359.322 Base-Backbone interact. energy: 0.783 local terms energy: -376.523856 where: bonds (distance) C4'-P energy: -68.721 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -81.088 flat angles P-C4'-P energy: -56.579 tors. eta vs tors. theta energy: -112.597 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1179.954647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.954647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.516709 (E_RNA) where: Base-Base interactions energy: -838.839 where: short stacking energy: -355.594 Base-Backbone interact. energy: -0.192 local terms energy: -342.486412 where: bonds (distance) C4'-P energy: -67.159 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -76.733 flat angles P-C4'-P energy: -48.234 tors. eta vs tors. theta energy: -100.685 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: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1122.900881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.900881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.700025 (E_RNA) where: Base-Base interactions energy: -796.856 where: short stacking energy: -353.323 Base-Backbone interact. energy: -0.561 local terms energy: -326.282817 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -68.229 flat angles C4'-P-C4' energy: -68.705 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -99.583 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: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1054.686380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.686380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.520582 (E_RNA) where: Base-Base interactions energy: -723.084 where: short stacking energy: -303.110 Base-Backbone interact. energy: -0.493 local terms energy: -332.942812 where: bonds (distance) C4'-P energy: -62.477 bonds (distance) P-C4' energy: -64.553 flat angles C4'-P-C4' energy: -67.650 flat angles P-C4'-P energy: -45.449 tors. eta vs tors. theta energy: -92.814 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: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1052.465584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.465584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.789073 (E_RNA) where: Base-Base interactions energy: -716.591 where: short stacking energy: -295.571 Base-Backbone interact. energy: -3.731 local terms energy: -332.466643 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -63.866 flat angles C4'-P-C4' energy: -74.257 flat angles P-C4'-P energy: -46.628 tors. eta vs tors. theta energy: -93.856 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -976.690307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.690307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.959158 (E_RNA) where: Base-Base interactions energy: -694.727 where: short stacking energy: -285.001 Base-Backbone interact. energy: -0.297 local terms energy: -282.935698 where: bonds (distance) C4'-P energy: -56.817 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -43.185 tors. eta vs tors. theta energy: -78.146 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -956.535059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.535059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.629619 (E_RNA) where: Base-Base interactions energy: -660.427 where: short stacking energy: -284.703 Base-Backbone interact. energy: -0.462 local terms energy: -297.741021 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -62.425 flat angles P-C4'-P energy: -52.773 tors. eta vs tors. theta energy: -85.206 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1306.873309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.873309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.222992 (E_RNA) where: Base-Base interactions energy: -914.482 where: short stacking energy: -392.105 Base-Backbone interact. energy: -0.701 local terms energy: -392.040475 where: bonds (distance) C4'-P energy: -64.861 bonds (distance) P-C4' energy: -77.541 flat angles C4'-P-C4' energy: -79.580 flat angles P-C4'-P energy: -55.324 tors. eta vs tors. theta energy: -114.735 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: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1306.142009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.142009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.810652 (E_RNA) where: Base-Base interactions energy: -940.218 where: short stacking energy: -387.734 Base-Backbone interact. energy: -1.374 local terms energy: -365.218419 where: bonds (distance) C4'-P energy: -59.542 bonds (distance) P-C4' energy: -62.452 flat angles C4'-P-C4' energy: -75.741 flat angles P-C4'-P energy: -56.547 tors. eta vs tors. theta energy: -110.937 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1263.724843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.724843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.896051 (E_RNA) where: Base-Base interactions energy: -883.803 where: short stacking energy: -361.893 Base-Backbone interact. energy: -1.784 local terms energy: -379.309039 where: bonds (distance) C4'-P energy: -73.393 bonds (distance) P-C4' energy: -74.174 flat angles C4'-P-C4' energy: -78.584 flat angles P-C4'-P energy: -48.728 tors. eta vs tors. theta energy: -104.430 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: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1253.679443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.679443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.621801 (E_RNA) where: Base-Base interactions energy: -873.858 where: short stacking energy: -369.747 Base-Backbone interact. energy: -1.533 local terms energy: -380.230612 where: bonds (distance) C4'-P energy: -75.940 bonds (distance) P-C4' energy: -70.465 flat angles C4'-P-C4' energy: -70.601 flat angles P-C4'-P energy: -50.735 tors. eta vs tors. theta energy: -112.489 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: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1188.407362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.407362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.413407 (E_RNA) where: Base-Base interactions energy: -822.996 where: short stacking energy: -349.132 Base-Backbone interact. energy: -2.483 local terms energy: -363.934231 where: bonds (distance) C4'-P energy: -60.787 bonds (distance) P-C4' energy: -68.965 flat angles C4'-P-C4' energy: -74.818 flat angles P-C4'-P energy: -50.543 tors. eta vs tors. theta energy: -108.821 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1094.323505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.323505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.089846 (E_RNA) where: Base-Base interactions energy: -733.981 where: short stacking energy: -302.990 Base-Backbone interact. energy: -1.654 local terms energy: -359.455297 where: bonds (distance) C4'-P energy: -71.145 bonds (distance) P-C4' energy: -70.942 flat angles C4'-P-C4' energy: -72.925 flat angles P-C4'-P energy: -50.577 tors. eta vs tors. theta energy: -93.867 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: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1059.846542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.846542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.364414 (E_RNA) where: Base-Base interactions energy: -735.905 where: short stacking energy: -314.604 Base-Backbone interact. energy: 0.240 local terms energy: -325.699648 where: bonds (distance) C4'-P energy: -62.324 bonds (distance) P-C4' energy: -54.811 flat angles C4'-P-C4' energy: -78.017 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -94.800 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1021.178278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.178278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.065654 (E_RNA) where: Base-Base interactions energy: -721.693 where: short stacking energy: -293.582 Base-Backbone interact. energy: 1.434 local terms energy: -301.806772 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -49.573 tors. eta vs tors. theta energy: -80.525 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: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -983.967223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.967223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.130297 (E_RNA) where: Base-Base interactions energy: -705.140 where: short stacking energy: -295.664 Base-Backbone interact. energy: 0.592 local terms energy: -280.582735 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -67.566 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -82.358 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -918.368033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.368033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.518341 (E_RNA) where: Base-Base interactions energy: -643.344 where: short stacking energy: -258.209 Base-Backbone interact. energy: 2.834 local terms energy: -279.008919 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -42.468 tors. eta vs tors. theta energy: -67.360 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: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1308.715973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.715973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.141019 (E_RNA) where: Base-Base interactions energy: -909.322 where: short stacking energy: -378.469 Base-Backbone interact. energy: -1.934 local terms energy: -397.885010 where: bonds (distance) C4'-P energy: -71.664 bonds (distance) P-C4' energy: -73.173 flat angles C4'-P-C4' energy: -79.609 flat angles P-C4'-P energy: -54.803 tors. eta vs tors. theta energy: -118.637 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1305.176881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.176881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.490252 (E_RNA) where: Base-Base interactions energy: -905.812 where: short stacking energy: -398.479 Base-Backbone interact. energy: -1.433 local terms energy: -398.244467 where: bonds (distance) C4'-P energy: -66.975 bonds (distance) P-C4' energy: -69.256 flat angles C4'-P-C4' energy: -83.659 flat angles P-C4'-P energy: -61.913 tors. eta vs tors. theta energy: -116.442 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1258.867731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.867731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.261698 (E_RNA) where: Base-Base interactions energy: -891.706 where: short stacking energy: -352.697 Base-Backbone interact. energy: -0.152 local terms energy: -367.403977 where: bonds (distance) C4'-P energy: -74.248 bonds (distance) P-C4' energy: -71.002 flat angles C4'-P-C4' energy: -72.110 flat angles P-C4'-P energy: -50.207 tors. eta vs tors. theta energy: -99.837 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: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1239.675209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.675209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.987249 (E_RNA) where: Base-Base interactions energy: -855.531 where: short stacking energy: -355.766 Base-Backbone interact. energy: -1.624 local terms energy: -383.832200 where: bonds (distance) C4'-P energy: -67.659 bonds (distance) P-C4' energy: -69.579 flat angles C4'-P-C4' energy: -82.373 flat angles P-C4'-P energy: -51.012 tors. eta vs tors. theta energy: -113.208 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1189.580874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.580874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.944923 (E_RNA) where: Base-Base interactions energy: -844.432 where: short stacking energy: -328.841 Base-Backbone interact. energy: -0.556 local terms energy: -344.957628 where: bonds (distance) C4'-P energy: -65.246 bonds (distance) P-C4' energy: -68.979 flat angles C4'-P-C4' energy: -68.358 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -101.821 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1117.114969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.114969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.224334 (E_RNA) where: Base-Base interactions energy: -775.724 where: short stacking energy: -349.494 Base-Backbone interact. energy: -0.435 local terms energy: -344.065710 where: bonds (distance) C4'-P energy: -63.234 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -74.128 flat angles P-C4'-P energy: -50.386 tors. eta vs tors. theta energy: -102.282 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: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1054.936965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.936965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.169547 (E_RNA) where: Base-Base interactions energy: -741.720 where: short stacking energy: -297.076 Base-Backbone interact. energy: -1.454 local terms energy: -312.994961 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -55.960 flat angles C4'-P-C4' energy: -77.995 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -85.957 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: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1037.476583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.476583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.253186 (E_RNA) where: Base-Base interactions energy: -735.904 where: short stacking energy: -303.052 Base-Backbone interact. energy: -1.024 local terms energy: -306.325524 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -68.337 flat angles P-C4'-P energy: -43.821 tors. eta vs tors. theta energy: -87.736 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1002.530828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.530828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.157369 (E_RNA) where: Base-Base interactions energy: -691.581 where: short stacking energy: -294.413 Base-Backbone interact. energy: -1.183 local terms energy: -311.392494 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -75.036 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -87.745 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -909.833029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.833029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.341011 (E_RNA) where: Base-Base interactions energy: -651.544 where: short stacking energy: -276.210 Base-Backbone interact. energy: 0.247 local terms energy: -263.044264 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -69.986 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1329.372741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.372741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.846669 (E_RNA) where: Base-Base interactions energy: -937.176 where: short stacking energy: -390.689 Base-Backbone interact. energy: -2.087 local terms energy: -390.583982 where: bonds (distance) C4'-P energy: -70.297 bonds (distance) P-C4' energy: -76.206 flat angles C4'-P-C4' energy: -78.485 flat angles P-C4'-P energy: -55.731 tors. eta vs tors. theta energy: -109.865 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1290.086921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.086921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.918143 (E_RNA) where: Base-Base interactions energy: -915.142 where: short stacking energy: -377.766 Base-Backbone interact. energy: -1.287 local terms energy: -374.488883 where: bonds (distance) C4'-P energy: -66.503 bonds (distance) P-C4' energy: -70.796 flat angles C4'-P-C4' energy: -75.045 flat angles P-C4'-P energy: -49.830 tors. eta vs tors. theta energy: -112.316 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: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1264.424431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.424431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.148078 (E_RNA) where: Base-Base interactions energy: -865.077 where: short stacking energy: -373.139 Base-Backbone interact. energy: -1.108 local terms energy: -398.962613 where: bonds (distance) C4'-P energy: -62.146 bonds (distance) P-C4' energy: -79.594 flat angles C4'-P-C4' energy: -89.688 flat angles P-C4'-P energy: -47.993 tors. eta vs tors. theta energy: -119.541 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: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1239.386229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.386229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.107651 (E_RNA) where: Base-Base interactions energy: -883.083 where: short stacking energy: -363.714 Base-Backbone interact. energy: -0.147 local terms energy: -357.877068 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -71.231 flat angles C4'-P-C4' energy: -79.085 flat angles P-C4'-P energy: -59.436 tors. eta vs tors. theta energy: -96.445 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: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1187.598021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.598021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.527178 (E_RNA) where: Base-Base interactions energy: -814.654 where: short stacking energy: -344.682 Base-Backbone interact. energy: -1.636 local terms energy: -372.237614 where: bonds (distance) C4'-P energy: -73.505 bonds (distance) P-C4' energy: -65.308 flat angles C4'-P-C4' energy: -73.708 flat angles P-C4'-P energy: -57.731 tors. eta vs tors. theta energy: -101.985 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: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1125.093484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.093484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.433477 (E_RNA) where: Base-Base interactions energy: -768.396 where: short stacking energy: -335.364 Base-Backbone interact. energy: -0.989 local terms energy: -357.048017 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -67.481 flat angles C4'-P-C4' energy: -77.766 flat angles P-C4'-P energy: -48.010 tors. eta vs tors. theta energy: -103.511 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1072.175159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.175159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.211618 (E_RNA) where: Base-Base interactions energy: -733.085 where: short stacking energy: -317.776 Base-Backbone interact. energy: -2.319 local terms energy: -337.806885 where: bonds (distance) C4'-P energy: -59.802 bonds (distance) P-C4' energy: -71.162 flat angles C4'-P-C4' energy: -67.281 flat angles P-C4'-P energy: -45.135 tors. eta vs tors. theta energy: -94.428 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1063.772539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.772539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.737240 (E_RNA) where: Base-Base interactions energy: -739.805 where: short stacking energy: -313.397 Base-Backbone interact. energy: 0.195 local terms energy: -326.127336 where: bonds (distance) C4'-P energy: -60.995 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -65.360 flat angles P-C4'-P energy: -46.415 tors. eta vs tors. theta energy: -107.924 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: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1005.323099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.323099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.901433 (E_RNA) where: Base-Base interactions energy: -707.492 where: short stacking energy: -298.160 Base-Backbone interact. energy: 0.982 local terms energy: -300.390970 where: bonds (distance) C4'-P energy: -55.485 bonds (distance) P-C4' energy: -78.971 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -76.269 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: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -923.695556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.695556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.898902 (E_RNA) where: Base-Base interactions energy: -652.328 where: short stacking energy: -280.399 Base-Backbone interact. energy: 1.195 local terms energy: -274.765571 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -82.276 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: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1317.249715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.249715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.646755 (E_RNA) where: Base-Base interactions energy: -927.228 where: short stacking energy: -371.065 Base-Backbone interact. energy: -0.503 local terms energy: -389.916168 where: bonds (distance) C4'-P energy: -63.962 bonds (distance) P-C4' energy: -71.312 flat angles C4'-P-C4' energy: -77.561 flat angles P-C4'-P energy: -59.988 tors. eta vs tors. theta energy: -117.093 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1305.953855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.953855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.964425 (E_RNA) where: Base-Base interactions energy: -917.284 where: short stacking energy: -392.791 Base-Backbone interact. energy: -1.288 local terms energy: -388.391728 where: bonds (distance) C4'-P energy: -66.142 bonds (distance) P-C4' energy: -63.108 flat angles C4'-P-C4' energy: -88.975 flat angles P-C4'-P energy: -55.361 tors. eta vs tors. theta energy: -114.805 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: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1263.457972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.457972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.093184 (E_RNA) where: Base-Base interactions energy: -884.150 where: short stacking energy: -380.757 Base-Backbone interact. energy: -1.277 local terms energy: -379.666525 where: bonds (distance) C4'-P energy: -72.700 bonds (distance) P-C4' energy: -62.360 flat angles C4'-P-C4' energy: -77.891 flat angles P-C4'-P energy: -51.490 tors. eta vs tors. theta energy: -115.226 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1235.871949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.871949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.414090 (E_RNA) where: Base-Base interactions energy: -865.800 where: short stacking energy: -359.184 Base-Backbone interact. energy: -0.705 local terms energy: -369.909225 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -63.178 flat angles C4'-P-C4' energy: -82.595 flat angles P-C4'-P energy: -55.347 tors. eta vs tors. theta energy: -107.392 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: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1195.469195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.469195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.635527 (E_RNA) where: Base-Base interactions energy: -858.563 where: short stacking energy: -351.793 Base-Backbone interact. energy: -1.459 local terms energy: -336.614336 where: bonds (distance) C4'-P energy: -64.596 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -70.179 flat angles P-C4'-P energy: -47.944 tors. eta vs tors. theta energy: -96.882 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1110.261856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.261856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.450865 (E_RNA) where: Base-Base interactions energy: -760.120 where: short stacking energy: -326.243 Base-Backbone interact. energy: -0.336 local terms energy: -350.994759 where: bonds (distance) C4'-P energy: -63.771 bonds (distance) P-C4' energy: -60.520 flat angles C4'-P-C4' energy: -70.555 flat angles P-C4'-P energy: -51.795 tors. eta vs tors. theta energy: -104.355 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1058.541267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.541267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.896575 (E_RNA) where: Base-Base interactions energy: -719.769 where: short stacking energy: -302.054 Base-Backbone interact. energy: -1.669 local terms energy: -337.458018 where: bonds (distance) C4'-P energy: -67.718 bonds (distance) P-C4' energy: -68.152 flat angles C4'-P-C4' energy: -65.583 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -94.955 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: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1016.086659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.086659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.822213 (E_RNA) where: Base-Base interactions energy: -717.911 where: short stacking energy: -302.552 Base-Backbone interact. energy: -0.451 local terms energy: -298.460502 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -73.626 flat angles P-C4'-P energy: -52.909 tors. eta vs tors. theta energy: -80.632 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: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1017.330059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.330059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.678287 (E_RNA) where: Base-Base interactions energy: -700.962 where: short stacking energy: -299.662 Base-Backbone interact. energy: -0.771 local terms energy: -316.945201 where: bonds (distance) C4'-P energy: -61.872 bonds (distance) P-C4' energy: -69.867 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -43.477 tors. eta vs tors. theta energy: -84.542 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -974.364492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.364492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.089162 (E_RNA) where: Base-Base interactions energy: -718.605 where: short stacking energy: -271.376 Base-Backbone interact. energy: -0.231 local terms energy: -257.253848 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -84.818 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1312.618845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.618845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.025457 (E_RNA) where: Base-Base interactions energy: -907.795 where: short stacking energy: -383.393 Base-Backbone interact. energy: -0.432 local terms energy: -405.798987 where: bonds (distance) C4'-P energy: -72.995 bonds (distance) P-C4' energy: -75.398 flat angles C4'-P-C4' energy: -80.685 flat angles P-C4'-P energy: -57.433 tors. eta vs tors. theta energy: -119.287 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: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1294.707854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.707854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.265949 (E_RNA) where: Base-Base interactions energy: -901.097 where: short stacking energy: -378.144 Base-Backbone interact. energy: -1.933 local terms energy: -392.235659 where: bonds (distance) C4'-P energy: -68.249 bonds (distance) P-C4' energy: -68.896 flat angles C4'-P-C4' energy: -82.528 flat angles P-C4'-P energy: -58.206 tors. eta vs tors. theta energy: -114.356 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1269.763950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.763950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.367989 (E_RNA) where: Base-Base interactions energy: -895.206 where: short stacking energy: -395.381 Base-Backbone interact. energy: -1.305 local terms energy: -373.857107 where: bonds (distance) C4'-P energy: -62.648 bonds (distance) P-C4' energy: -65.364 flat angles C4'-P-C4' energy: -72.901 flat angles P-C4'-P energy: -56.808 tors. eta vs tors. theta energy: -116.136 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: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1244.836801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.836801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.550667 (E_RNA) where: Base-Base interactions energy: -889.214 where: short stacking energy: -374.798 Base-Backbone interact. energy: -2.748 local terms energy: -353.588550 where: bonds (distance) C4'-P energy: -56.242 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -78.859 flat angles P-C4'-P energy: -54.307 tors. eta vs tors. theta energy: -111.213 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1144.072456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.072456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.348260 (E_RNA) where: Base-Base interactions energy: -783.255 where: short stacking energy: -351.151 Base-Backbone interact. energy: 1.516 local terms energy: -363.609647 where: bonds (distance) C4'-P energy: -67.158 bonds (distance) P-C4' energy: -76.872 flat angles C4'-P-C4' energy: -66.612 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -109.230 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: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1193.589433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.589433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.992282 (E_RNA) where: Base-Base interactions energy: -827.798 where: short stacking energy: -352.123 Base-Backbone interact. energy: -0.446 local terms energy: -365.748412 where: bonds (distance) C4'-P energy: -68.617 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -75.755 flat angles P-C4'-P energy: -55.737 tors. eta vs tors. theta energy: -106.049 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1051.937727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.937727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.250217 (E_RNA) where: Base-Base interactions energy: -720.347 where: short stacking energy: -312.524 Base-Backbone interact. energy: -0.338 local terms energy: -333.564715 where: bonds (distance) C4'-P energy: -64.724 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -67.429 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -95.966 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1009.659322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.659322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.291636 (E_RNA) where: Base-Base interactions energy: -696.126 where: short stacking energy: -282.044 Base-Backbone interact. energy: -0.744 local terms energy: -313.421385 where: bonds (distance) C4'-P energy: -64.666 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -71.220 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -82.516 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1032.959673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.959673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.778830 (E_RNA) where: Base-Base interactions energy: -714.730 where: short stacking energy: -304.640 Base-Backbone interact. energy: 0.531 local terms energy: -320.579772 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -62.906 flat angles C4'-P-C4' energy: -66.681 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -92.623 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: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -990.133401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.133401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.768367 (E_RNA) where: Base-Base interactions energy: -688.052 where: short stacking energy: -289.789 Base-Backbone interact. energy: -0.681 local terms energy: -303.035245 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: -84.837 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1326.557809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.557809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.506349 (E_RNA) where: Base-Base interactions energy: -927.449 where: short stacking energy: -381.439 Base-Backbone interact. energy: -1.797 local terms energy: -398.259989 where: bonds (distance) C4'-P energy: -68.345 bonds (distance) P-C4' energy: -73.094 flat angles C4'-P-C4' energy: -85.937 flat angles P-C4'-P energy: -54.008 tors. eta vs tors. theta energy: -116.877 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: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1265.277158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.277158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.694173 (E_RNA) where: Base-Base interactions energy: -889.298 where: short stacking energy: -362.426 Base-Backbone interact. energy: -0.130 local terms energy: -376.265766 where: bonds (distance) C4'-P energy: -67.712 bonds (distance) P-C4' energy: -65.753 flat angles C4'-P-C4' energy: -73.552 flat angles P-C4'-P energy: -57.621 tors. eta vs tors. theta energy: -111.629 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1260.496098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.496098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.342730 (E_RNA) where: Base-Base interactions energy: -882.558 where: short stacking energy: -368.311 Base-Backbone interact. energy: -1.935 local terms energy: -376.849960 where: bonds (distance) C4'-P energy: -63.236 bonds (distance) P-C4' energy: -71.718 flat angles C4'-P-C4' energy: -77.697 flat angles P-C4'-P energy: -55.224 tors. eta vs tors. theta energy: -108.975 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: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1220.504225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.504225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.805591 (E_RNA) where: Base-Base interactions energy: -854.624 where: short stacking energy: -361.921 Base-Backbone interact. energy: -1.556 local terms energy: -364.625270 where: bonds (distance) C4'-P energy: -58.003 bonds (distance) P-C4' energy: -74.243 flat angles C4'-P-C4' energy: -73.580 flat angles P-C4'-P energy: -59.097 tors. eta vs tors. theta energy: -99.703 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1181.135114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.135114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.937091 (E_RNA) where: Base-Base interactions energy: -810.211 where: short stacking energy: -341.009 Base-Backbone interact. energy: -1.412 local terms energy: -372.313656 where: bonds (distance) C4'-P energy: -69.733 bonds (distance) P-C4' energy: -72.290 flat angles C4'-P-C4' energy: -68.898 flat angles P-C4'-P energy: -52.868 tors. eta vs tors. theta energy: -108.524 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: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1172.644776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.644776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.929533 (E_RNA) where: Base-Base interactions energy: -829.291 where: short stacking energy: -334.642 Base-Backbone interact. energy: -2.156 local terms energy: -341.482485 where: bonds (distance) C4'-P energy: -57.969 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -76.097 flat angles P-C4'-P energy: -53.385 tors. eta vs tors. theta energy: -97.122 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1041.155492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.155492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.980832 (E_RNA) where: Base-Base interactions energy: -737.195 where: short stacking energy: -308.745 Base-Backbone interact. energy: -0.998 local terms energy: -303.788229 where: bonds (distance) C4'-P energy: -55.870 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -67.015 flat angles P-C4'-P energy: -47.165 tors. eta vs tors. theta energy: -86.536 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: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1025.104623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.104623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.062303 (E_RNA) where: Base-Base interactions energy: -696.132 where: short stacking energy: -291.028 Base-Backbone interact. energy: -0.798 local terms energy: -329.132103 where: bonds (distance) C4'-P energy: -61.415 bonds (distance) P-C4' energy: -61.749 flat angles C4'-P-C4' energy: -73.502 flat angles P-C4'-P energy: -50.867 tors. eta vs tors. theta energy: -81.598 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: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1030.738325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.738325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.629402 (E_RNA) where: Base-Base interactions energy: -704.417 where: short stacking energy: -291.809 Base-Backbone interact. energy: -1.968 local terms energy: -327.243716 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -77.501 flat angles P-C4'-P energy: -47.753 tors. eta vs tors. theta energy: -94.332 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -960.024656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.024656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.055970 (E_RNA) where: Base-Base interactions energy: -682.345 where: short stacking energy: -288.071 Base-Backbone interact. energy: 0.125 local terms energy: -280.836207 where: bonds (distance) C4'-P energy: -60.929 bonds (distance) P-C4' energy: -59.587 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -67.404 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: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1344.888583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.888583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.507203 (E_RNA) where: Base-Base interactions energy: -957.547 where: short stacking energy: -387.354 Base-Backbone interact. energy: -1.117 local terms energy: -387.843081 where: bonds (distance) C4'-P energy: -76.750 bonds (distance) P-C4' energy: -64.430 flat angles C4'-P-C4' energy: -81.842 flat angles P-C4'-P energy: -54.644 tors. eta vs tors. theta energy: -110.177 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: 490 Temperature: 0.950000 Total energy: -1270.161753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.161753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.935277 (E_RNA) where: Base-Base interactions energy: -879.434 where: short stacking energy: -362.894 Base-Backbone interact. energy: -1.148 local terms energy: -390.353239 where: bonds (distance) C4'-P energy: -66.342 bonds (distance) P-C4' energy: -70.541 flat angles C4'-P-C4' energy: -75.580 flat angles P-C4'-P energy: -63.483 tors. eta vs tors. theta energy: -114.407 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1262.371989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.371989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.038333 (E_RNA) where: Base-Base interactions energy: -868.508 where: short stacking energy: -365.252 Base-Backbone interact. energy: -0.733 local terms energy: -393.796842 where: bonds (distance) C4'-P energy: -77.383 bonds (distance) P-C4' energy: -71.238 flat angles C4'-P-C4' energy: -83.001 flat angles P-C4'-P energy: -50.433 tors. eta vs tors. theta energy: -111.742 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1219.553928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.553928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.031851 (E_RNA) where: Base-Base interactions energy: -852.132 where: short stacking energy: -367.243 Base-Backbone interact. energy: -0.219 local terms energy: -368.680520 where: bonds (distance) C4'-P energy: -63.923 bonds (distance) P-C4' energy: -60.546 flat angles C4'-P-C4' energy: -77.577 flat angles P-C4'-P energy: -55.184 tors. eta vs tors. theta energy: -111.450 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1194.715088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.715088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.889510 (E_RNA) where: Base-Base interactions energy: -818.364 where: short stacking energy: -345.575 Base-Backbone interact. energy: -0.632 local terms energy: -376.893797 where: bonds (distance) C4'-P energy: -66.159 bonds (distance) P-C4' energy: -71.318 flat angles C4'-P-C4' energy: -75.889 flat angles P-C4'-P energy: -51.926 tors. eta vs tors. theta energy: -111.601 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1152.961651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.961651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.000994 (E_RNA) where: Base-Base interactions energy: -815.307 where: short stacking energy: -347.163 Base-Backbone interact. energy: -0.046 local terms energy: -338.648643 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -64.569 flat angles C4'-P-C4' energy: -71.366 flat angles P-C4'-P energy: -50.284 tors. eta vs tors. theta energy: -96.526 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: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1047.643576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.643576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.673242 (E_RNA) where: Base-Base interactions energy: -720.415 where: short stacking energy: -308.700 Base-Backbone interact. energy: -1.500 local terms energy: -327.758049 where: bonds (distance) C4'-P energy: -55.893 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -73.742 flat angles P-C4'-P energy: -53.153 tors. eta vs tors. theta energy: -87.170 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: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1001.685542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.685542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.702395 (E_RNA) where: Base-Base interactions energy: -712.757 where: short stacking energy: -296.485 Base-Backbone interact. energy: -1.510 local terms energy: -288.435119 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -61.038 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -93.987 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1021.082013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.082013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.548205 (E_RNA) where: Base-Base interactions energy: -722.489 where: short stacking energy: -312.646 Base-Backbone interact. energy: 3.803 local terms energy: -303.862398 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -65.198 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -53.232 tors. eta vs tors. theta energy: -89.264 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: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -971.995122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.995122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.194513 (E_RNA) where: Base-Base interactions energy: -657.956 where: short stacking energy: -271.660 Base-Backbone interact. energy: -1.249 local terms energy: -315.989599 where: bonds (distance) C4'-P energy: -57.357 bonds (distance) P-C4' energy: -65.388 flat angles C4'-P-C4' energy: -61.564 flat angles P-C4'-P energy: -46.561 tors. eta vs tors. theta energy: -85.120 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: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1347.927101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.927101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.491757 (E_RNA) where: Base-Base interactions energy: -949.104 where: short stacking energy: -396.739 Base-Backbone interact. energy: -2.139 local terms energy: -397.249071 where: bonds (distance) C4'-P energy: -64.882 bonds (distance) P-C4' energy: -73.523 flat angles C4'-P-C4' energy: -80.898 flat angles P-C4'-P energy: -54.400 tors. eta vs tors. theta energy: -123.546 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1299.010848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.010848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.896494 (E_RNA) where: Base-Base interactions energy: -910.354 where: short stacking energy: -364.508 Base-Backbone interact. energy: -0.782 local terms energy: -389.760330 where: bonds (distance) C4'-P energy: -63.271 bonds (distance) P-C4' energy: -68.109 flat angles C4'-P-C4' energy: -85.570 flat angles P-C4'-P energy: -59.373 tors. eta vs tors. theta energy: -113.437 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: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1265.917846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.917846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.813912 (E_RNA) where: Base-Base interactions energy: -876.732 where: short stacking energy: -369.017 Base-Backbone interact. energy: -0.944 local terms energy: -390.137495 where: bonds (distance) C4'-P energy: -70.889 bonds (distance) P-C4' energy: -71.079 flat angles C4'-P-C4' energy: -85.844 flat angles P-C4'-P energy: -48.872 tors. eta vs tors. theta energy: -113.454 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: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1236.484197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.484197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.508940 (E_RNA) where: Base-Base interactions energy: -851.100 where: short stacking energy: -365.711 Base-Backbone interact. energy: -0.969 local terms energy: -385.439432 where: bonds (distance) C4'-P energy: -74.430 bonds (distance) P-C4' energy: -75.914 flat angles C4'-P-C4' energy: -74.926 flat angles P-C4'-P energy: -51.277 tors. eta vs tors. theta energy: -108.893 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: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1220.054049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.054049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.717597 (E_RNA) where: Base-Base interactions energy: -856.856 where: short stacking energy: -359.365 Base-Backbone interact. energy: 0.463 local terms energy: -365.324217 where: bonds (distance) C4'-P energy: -58.554 bonds (distance) P-C4' energy: -65.095 flat angles C4'-P-C4' energy: -75.040 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -116.511 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: 491 Temperature: 1.150000 Total energy: -1128.031253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.031253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.614925 (E_RNA) where: Base-Base interactions energy: -796.065 where: short stacking energy: -354.645 Base-Backbone interact. energy: -1.692 local terms energy: -330.858194 where: bonds (distance) C4'-P energy: -57.874 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -69.786 flat angles P-C4'-P energy: -52.436 tors. eta vs tors. theta energy: -97.967 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: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1056.002343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.002343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.748492 (E_RNA) where: Base-Base interactions energy: -721.107 where: short stacking energy: -319.792 Base-Backbone interact. energy: -0.340 local terms energy: -336.301620 where: bonds (distance) C4'-P energy: -66.289 bonds (distance) P-C4' energy: -55.835 flat angles C4'-P-C4' energy: -76.238 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -92.748 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: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1036.278374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.278374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.104710 (E_RNA) where: Base-Base interactions energy: -717.641 where: short stacking energy: -309.029 Base-Backbone interact. energy: -1.047 local terms energy: -318.417022 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -64.255 flat angles C4'-P-C4' energy: -68.959 flat angles P-C4'-P energy: -47.205 tors. eta vs tors. theta energy: -86.490 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: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1009.749027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.749027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.713029 (E_RNA) where: Base-Base interactions energy: -682.476 where: short stacking energy: -301.461 Base-Backbone interact. energy: -0.543 local terms energy: -327.693491 where: bonds (distance) C4'-P energy: -61.234 bonds (distance) P-C4' energy: -68.620 flat angles C4'-P-C4' energy: -76.411 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -80.561 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: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -955.967485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.967485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.085850 (E_RNA) where: Base-Base interactions energy: -669.171 where: short stacking energy: -283.076 Base-Backbone interact. energy: 0.814 local terms energy: -289.727913 where: bonds (distance) C4'-P energy: -61.028 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -69.744 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -85.890 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: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1319.029421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.029421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.776751 (E_RNA) where: Base-Base interactions energy: -918.260 where: short stacking energy: -361.056 Base-Backbone interact. energy: -1.584 local terms energy: -399.932766 where: bonds (distance) C4'-P energy: -75.475 bonds (distance) P-C4' energy: -63.566 flat angles C4'-P-C4' energy: -85.756 flat angles P-C4'-P energy: -61.781 tors. eta vs tors. theta energy: -113.355 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1297.804631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.804631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.931130 (E_RNA) where: Base-Base interactions energy: -901.032 where: short stacking energy: -364.147 Base-Backbone interact. energy: 0.587 local terms energy: -398.485531 where: bonds (distance) C4'-P energy: -71.098 bonds (distance) P-C4' energy: -68.255 flat angles C4'-P-C4' energy: -85.761 flat angles P-C4'-P energy: -60.562 tors. eta vs tors. theta energy: -112.809 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1260.429364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.429364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.554626 (E_RNA) where: Base-Base interactions energy: -889.021 where: short stacking energy: -372.053 Base-Backbone interact. energy: -0.093 local terms energy: -372.440871 where: bonds (distance) C4'-P energy: -61.819 bonds (distance) P-C4' energy: -62.093 flat angles C4'-P-C4' energy: -74.032 flat angles P-C4'-P energy: -59.296 tors. eta vs tors. theta energy: -115.202 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: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1236.250877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.250877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.500990 (E_RNA) where: Base-Base interactions energy: -885.303 where: short stacking energy: -348.714 Base-Backbone interact. energy: -1.982 local terms energy: -350.216515 where: bonds (distance) C4'-P energy: -52.428 bonds (distance) P-C4' energy: -72.829 flat angles C4'-P-C4' energy: -78.013 flat angles P-C4'-P energy: -48.882 tors. eta vs tors. theta energy: -98.065 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: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1197.494581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.494581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.571074 (E_RNA) where: Base-Base interactions energy: -842.238 where: short stacking energy: -360.144 Base-Backbone interact. energy: -1.140 local terms energy: -355.193659 where: bonds (distance) C4'-P energy: -62.711 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -76.627 flat angles P-C4'-P energy: -51.068 tors. eta vs tors. theta energy: -109.588 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1174.586666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.586666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.522071 (E_RNA) where: Base-Base interactions energy: -820.351 where: short stacking energy: -349.384 Base-Backbone interact. energy: -2.558 local terms energy: -352.612604 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -72.350 flat angles P-C4'-P energy: -49.118 tors. eta vs tors. theta energy: -111.615 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1071.780966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.780966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.493470 (E_RNA) where: Base-Base interactions energy: -740.765 where: short stacking energy: -316.241 Base-Backbone interact. energy: -0.785 local terms energy: -330.943371 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -72.420 flat angles C4'-P-C4' energy: -78.043 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -95.803 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1008.694730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.694730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.084185 (E_RNA) where: Base-Base interactions energy: -701.729 where: short stacking energy: -286.921 Base-Backbone interact. energy: -0.799 local terms energy: -307.555964 where: bonds (distance) C4'-P energy: -63.786 bonds (distance) P-C4' energy: -56.178 flat angles C4'-P-C4' energy: -70.903 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -75.267 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1056.416482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.416482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.901489 (E_RNA) where: Base-Base interactions energy: -730.745 where: short stacking energy: -310.422 Base-Backbone interact. energy: -2.761 local terms energy: -325.395160 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -71.735 flat angles P-C4'-P energy: -47.294 tors. eta vs tors. theta energy: -97.822 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: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -972.571031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.571031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.835100 (E_RNA) where: Base-Base interactions energy: -668.689 where: short stacking energy: -287.871 Base-Backbone interact. energy: -1.088 local terms energy: -305.058923 where: bonds (distance) C4'-P energy: -63.895 bonds (distance) P-C4' energy: -60.014 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -49.095 tors. eta vs tors. theta energy: -78.026 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ENST000000501708-c7b79ddc_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1324.610106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.610106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.212562 (E_RNA) where: Base-Base interactions energy: -927.565 where: short stacking energy: -375.396 Base-Backbone interact. energy: 0.125 local terms energy: -397.772596 where: bonds (distance) C4'-P energy: -70.084 bonds (distance) P-C4' energy: -79.113 flat angles C4'-P-C4' energy: -77.887 flat angles P-C4'-P energy: -56.615 tors. eta vs tors. theta energy: -114.075 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1294.030758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.030758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.672962 (E_RNA) where: Base-Base interactions energy: -913.881 where: short stacking energy: -377.028 Base-Backbone interact. energy: -0.581 local terms energy: -380.211381 where: bonds (distance) C4'-P energy: -72.075 bonds (distance) P-C4' energy: -71.526 flat angles C4'-P-C4' energy: -75.446 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -111.693 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1251.550850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.550850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.809386 (E_RNA) where: Base-Base interactions energy: -869.508 where: short stacking energy: -359.047 Base-Backbone interact. energy: -0.446 local terms energy: -381.855218 where: bonds (distance) C4'-P energy: -61.849 bonds (distance) P-C4' energy: -78.062 flat angles C4'-P-C4' energy: -80.679 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -115.113 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1238.236812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.236812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.655659 (E_RNA) where: Base-Base interactions energy: -866.702 where: short stacking energy: -366.594 Base-Backbone interact. energy: -0.969 local terms energy: -371.984442 where: bonds (distance) C4'-P energy: -61.322 bonds (distance) P-C4' energy: -64.873 flat angles C4'-P-C4' energy: -85.267 flat angles P-C4'-P energy: -52.606 tors. eta vs tors. theta energy: -107.916 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: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1208.614701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.614701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.534648 (E_RNA) where: Base-Base interactions energy: -852.122 where: short stacking energy: -343.025 Base-Backbone interact. energy: -2.068 local terms energy: -355.344730 where: bonds (distance) C4'-P energy: -59.432 bonds (distance) P-C4' energy: -71.176 flat angles C4'-P-C4' energy: -72.788 flat angles P-C4'-P energy: -45.370 tors. eta vs tors. theta energy: -106.578 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1168.118838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.118838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.314024 (E_RNA) where: Base-Base interactions energy: -805.768 where: short stacking energy: -342.973 Base-Backbone interact. energy: -2.010 local terms energy: -361.535970 where: bonds (distance) C4'-P energy: -66.667 bonds (distance) P-C4' energy: -71.285 flat angles C4'-P-C4' energy: -72.661 flat angles P-C4'-P energy: -52.884 tors. eta vs tors. theta energy: -98.039 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: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1074.588080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.588080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.513912 (E_RNA) where: Base-Base interactions energy: -759.322 where: short stacking energy: -325.630 Base-Backbone interact. energy: -0.988 local terms energy: -315.204009 where: bonds (distance) C4'-P energy: -67.846 bonds (distance) P-C4' energy: -57.605 flat angles C4'-P-C4' energy: -63.636 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -88.548 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1061.682377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.682377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.543165 (E_RNA) where: Base-Base interactions energy: -726.455 where: short stacking energy: -297.678 Base-Backbone interact. energy: -0.571 local terms energy: -335.516447 where: bonds (distance) C4'-P energy: -59.390 bonds (distance) P-C4' energy: -64.636 flat angles C4'-P-C4' energy: -70.632 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -92.381 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: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -985.787118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.787118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.134644 (E_RNA) where: Base-Base interactions energy: -677.372 where: short stacking energy: -273.089 Base-Backbone interact. energy: -2.618 local terms energy: -307.144413 where: bonds (distance) C4'-P energy: -62.495 bonds (distance) P-C4' energy: -56.186 flat angles C4'-P-C4' energy: -70.373 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -77.307 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -946.741537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.741537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.889397 (E_RNA) where: Base-Base interactions energy: -669.395 where: short stacking energy: -268.311 Base-Backbone interact. energy: -0.108 local terms energy: -278.386636 where: bonds (distance) C4'-P energy: -59.233 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -71.971 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1330.269493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.269493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.116700 (E_RNA) where: Base-Base interactions energy: -921.396 where: short stacking energy: -381.834 Base-Backbone interact. energy: -0.318 local terms energy: -409.402986 where: bonds (distance) C4'-P energy: -72.787 bonds (distance) P-C4' energy: -76.684 flat angles C4'-P-C4' energy: -86.873 flat angles P-C4'-P energy: -57.592 tors. eta vs tors. theta energy: -115.467 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1304.606888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.606888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.847098 (E_RNA) where: Base-Base interactions energy: -917.022 where: short stacking energy: -375.923 Base-Backbone interact. energy: -2.654 local terms energy: -386.170843 where: bonds (distance) C4'-P energy: -65.411 bonds (distance) P-C4' energy: -72.168 flat angles C4'-P-C4' energy: -80.131 flat angles P-C4'-P energy: -54.847 tors. eta vs tors. theta energy: -113.613 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: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1256.934513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.934513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.425346 (E_RNA) where: Base-Base interactions energy: -881.009 where: short stacking energy: -373.514 Base-Backbone interact. energy: -0.456 local terms energy: -375.959523 where: bonds (distance) C4'-P energy: -73.038 bonds (distance) P-C4' energy: -65.943 flat angles C4'-P-C4' energy: -75.442 flat angles P-C4'-P energy: -49.632 tors. eta vs tors. theta energy: -111.905 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1232.199906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.199906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.521476 (E_RNA) where: Base-Base interactions energy: -852.403 where: short stacking energy: -359.733 Base-Backbone interact. energy: -1.249 local terms energy: -379.869963 where: bonds (distance) C4'-P energy: -61.306 bonds (distance) P-C4' energy: -68.403 flat angles C4'-P-C4' energy: -78.389 flat angles P-C4'-P energy: -49.009 tors. eta vs tors. theta energy: -122.764 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1222.262312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.262312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.277731 (E_RNA) where: Base-Base interactions energy: -848.691 where: short stacking energy: -352.569 Base-Backbone interact. energy: -1.671 local terms energy: -372.916429 where: bonds (distance) C4'-P energy: -63.818 bonds (distance) P-C4' energy: -72.901 flat angles C4'-P-C4' energy: -87.389 flat angles P-C4'-P energy: -43.298 tors. eta vs tors. theta energy: -105.511 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1166.131213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.131213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.298185 (E_RNA) where: Base-Base interactions energy: -837.531 where: short stacking energy: -355.034 Base-Backbone interact. energy: 0.054 local terms energy: -329.821193 where: bonds (distance) C4'-P energy: -62.533 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -73.299 flat angles P-C4'-P energy: -48.640 tors. eta vs tors. theta energy: -105.549 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: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1066.549833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.549833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.739852 (E_RNA) where: Base-Base interactions energy: -754.988 where: short stacking energy: -309.498 Base-Backbone interact. energy: -0.823 local terms energy: -311.928492 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -75.294 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -88.411 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1017.254785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.254785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.779180 (E_RNA) where: Base-Base interactions energy: -697.087 where: short stacking energy: -291.669 Base-Backbone interact. energy: -0.467 local terms energy: -321.225021 where: bonds (distance) C4'-P energy: -59.369 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -70.112 flat angles P-C4'-P energy: -58.609 tors. eta vs tors. theta energy: -82.992 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: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -982.246424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.246424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.996271 (E_RNA) where: Base-Base interactions energy: -692.358 where: short stacking energy: -275.338 Base-Backbone interact. energy: -1.018 local terms energy: -289.620430 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -71.168 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -76.030 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: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -962.657326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.657326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.983068 (E_RNA) where: Base-Base interactions energy: -693.232 where: short stacking energy: -299.815 Base-Backbone interact. energy: -0.369 local terms energy: -272.382013 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -83.220 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1316.428101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.428101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.958513 (E_RNA) where: Base-Base interactions energy: -910.771 where: short stacking energy: -372.632 Base-Backbone interact. energy: -1.211 local terms energy: -405.977196 where: bonds (distance) C4'-P energy: -72.001 bonds (distance) P-C4' energy: -72.271 flat angles C4'-P-C4' energy: -87.399 flat angles P-C4'-P energy: -60.515 tors. eta vs tors. theta energy: -113.792 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: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1311.616818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.616818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.286622 (E_RNA) where: Base-Base interactions energy: -909.924 where: short stacking energy: -371.158 Base-Backbone interact. energy: -1.414 local terms energy: -400.948659 where: bonds (distance) C4'-P energy: -70.607 bonds (distance) P-C4' energy: -79.152 flat angles C4'-P-C4' energy: -81.565 flat angles P-C4'-P energy: -51.867 tors. eta vs tors. theta energy: -117.758 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1259.036164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.036164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.013676 (E_RNA) where: Base-Base interactions energy: -884.698 where: short stacking energy: -381.602 Base-Backbone interact. energy: -1.429 local terms energy: -376.886531 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -77.172 flat angles C4'-P-C4' energy: -76.271 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -115.113 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1222.426032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.426032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.211182 (E_RNA) where: Base-Base interactions energy: -857.812 where: short stacking energy: -347.466 Base-Backbone interact. energy: -1.263 local terms energy: -364.135894 where: bonds (distance) C4'-P energy: -60.256 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -81.217 flat angles P-C4'-P energy: -55.920 tors. eta vs tors. theta energy: -102.962 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1197.926908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.926908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.594997 (E_RNA) where: Base-Base interactions energy: -821.554 where: short stacking energy: -371.378 Base-Backbone interact. energy: -1.345 local terms energy: -376.695762 where: bonds (distance) C4'-P energy: -66.665 bonds (distance) P-C4' energy: -66.467 flat angles C4'-P-C4' energy: -82.668 flat angles P-C4'-P energy: -46.664 tors. eta vs tors. theta energy: -114.232 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1204.194862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.194862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.035636 (E_RNA) where: Base-Base interactions energy: -859.001 where: short stacking energy: -339.752 Base-Backbone interact. energy: 2.375 local terms energy: -348.409456 where: bonds (distance) C4'-P energy: -56.852 bonds (distance) P-C4' energy: -61.886 flat angles C4'-P-C4' energy: -75.069 flat angles P-C4'-P energy: -44.995 tors. eta vs tors. theta energy: -109.608 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1091.857772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.857772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.564780 (E_RNA) where: Base-Base interactions energy: -771.872 where: short stacking energy: -321.250 Base-Backbone interact. energy: 0.044 local terms energy: -322.735866 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -55.854 flat angles C4'-P-C4' energy: -70.430 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: -96.490 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1015.149217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.149217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.190440 (E_RNA) where: Base-Base interactions energy: -715.655 where: short stacking energy: -298.165 Base-Backbone interact. energy: -1.019 local terms energy: -299.516041 where: bonds (distance) C4'-P energy: -54.168 bonds (distance) P-C4' energy: -58.081 flat angles C4'-P-C4' energy: -63.513 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -81.859 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: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1000.631619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.631619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.389135 (E_RNA) where: Base-Base interactions energy: -713.608 where: short stacking energy: -289.820 Base-Backbone interact. energy: 0.569 local terms energy: -289.349922 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -65.582 flat angles C4'-P-C4' energy: -70.958 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -70.586 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: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -941.544982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.544982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.666247 (E_RNA) where: Base-Base interactions energy: -640.962 where: short stacking energy: -265.599 Base-Backbone interact. energy: 0.183 local terms energy: -304.887539 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -62.297 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -46.590 tors. eta vs tors. theta energy: -81.089 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1315.144074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.144074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.876799 (E_RNA) where: Base-Base interactions energy: -904.048 where: short stacking energy: -368.442 Base-Backbone interact. energy: -2.171 local terms energy: -409.657509 where: bonds (distance) C4'-P energy: -78.548 bonds (distance) P-C4' energy: -65.747 flat angles C4'-P-C4' energy: -86.585 flat angles P-C4'-P energy: -61.782 tors. eta vs tors. theta energy: -116.996 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1274.277386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.277386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.283181 (E_RNA) where: Base-Base interactions energy: -888.366 where: short stacking energy: -349.132 Base-Backbone interact. energy: -2.054 local terms energy: -384.862646 where: bonds (distance) C4'-P energy: -62.255 bonds (distance) P-C4' energy: -68.381 flat angles C4'-P-C4' energy: -81.657 flat angles P-C4'-P energy: -59.479 tors. eta vs tors. theta energy: -113.090 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: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1268.020153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.020153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.659326 (E_RNA) where: Base-Base interactions energy: -895.028 where: short stacking energy: -365.965 Base-Backbone interact. energy: -0.910 local terms energy: -372.720804 where: bonds (distance) C4'-P energy: -67.264 bonds (distance) P-C4' energy: -63.919 flat angles C4'-P-C4' energy: -78.682 flat angles P-C4'-P energy: -53.013 tors. eta vs tors. theta energy: -109.843 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1232.986997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.986997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.797802 (E_RNA) where: Base-Base interactions energy: -858.055 where: short stacking energy: -375.197 Base-Backbone interact. energy: -1.468 local terms energy: -374.275042 where: bonds (distance) C4'-P energy: -66.558 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -79.770 flat angles P-C4'-P energy: -54.439 tors. eta vs tors. theta energy: -114.308 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1216.834550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.834550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.473013 (E_RNA) where: Base-Base interactions energy: -864.903 where: short stacking energy: -347.955 Base-Backbone interact. energy: 3.435 local terms energy: -356.005036 where: bonds (distance) C4'-P energy: -64.884 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -80.532 flat angles P-C4'-P energy: -51.489 tors. eta vs tors. theta energy: -106.412 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: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1171.243435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.243435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.289585 (E_RNA) where: Base-Base interactions energy: -829.801 where: short stacking energy: -335.176 Base-Backbone interact. energy: 0.140 local terms energy: -342.627904 where: bonds (distance) C4'-P energy: -56.569 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -76.816 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -106.743 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1091.317822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.317822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.100854 (E_RNA) where: Base-Base interactions energy: -746.711 where: short stacking energy: -333.276 Base-Backbone interact. energy: 0.880 local terms energy: -348.270208 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -75.640 flat angles P-C4'-P energy: -49.903 tors. eta vs tors. theta energy: -110.596 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: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1013.562571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.562571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.454495 (E_RNA) where: Base-Base interactions energy: -689.499 where: short stacking energy: -286.845 Base-Backbone interact. energy: -1.301 local terms energy: -325.654406 where: bonds (distance) C4'-P energy: -61.798 bonds (distance) P-C4' energy: -62.232 flat angles C4'-P-C4' energy: -74.142 flat angles P-C4'-P energy: -47.794 tors. eta vs tors. theta energy: -79.688 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -990.886948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.886948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.500509 (E_RNA) where: Base-Base interactions energy: -697.469 where: short stacking energy: -302.793 Base-Backbone interact. energy: -0.660 local terms energy: -293.371461 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -62.375 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -83.228 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -931.541210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.541210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.526654 (E_RNA) where: Base-Base interactions energy: -654.364 where: short stacking energy: -283.250 Base-Backbone interact. energy: 2.428 local terms energy: -283.589987 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -69.639 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -76.897 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1321.665027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.665027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.587197 (E_RNA) where: Base-Base interactions energy: -919.532 where: short stacking energy: -397.059 Base-Backbone interact. energy: -1.019 local terms energy: -402.036228 where: bonds (distance) C4'-P energy: -60.566 bonds (distance) P-C4' energy: -75.336 flat angles C4'-P-C4' energy: -83.274 flat angles P-C4'-P energy: -59.268 tors. eta vs tors. theta energy: -123.591 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1296.650951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.650951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.694560 (E_RNA) where: Base-Base interactions energy: -907.373 where: short stacking energy: -377.551 Base-Backbone interact. energy: 0.119 local terms energy: -390.440723 where: bonds (distance) C4'-P energy: -75.145 bonds (distance) P-C4' energy: -64.483 flat angles C4'-P-C4' energy: -84.517 flat angles P-C4'-P energy: -53.505 tors. eta vs tors. theta energy: -112.790 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1267.972635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.972635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.544540 (E_RNA) where: Base-Base interactions energy: -899.186 where: short stacking energy: -373.613 Base-Backbone interact. energy: -0.787 local terms energy: -368.571158 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -72.302 flat angles C4'-P-C4' energy: -81.472 flat angles P-C4'-P energy: -48.866 tors. eta vs tors. theta energy: -111.880 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: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1227.238260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.238260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.609379 (E_RNA) where: Base-Base interactions energy: -859.830 where: short stacking energy: -355.312 Base-Backbone interact. energy: -0.259 local terms energy: -367.520225 where: bonds (distance) C4'-P energy: -63.306 bonds (distance) P-C4' energy: -71.721 flat angles C4'-P-C4' energy: -73.398 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -115.337 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: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1204.616728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.616728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.887498 (E_RNA) where: Base-Base interactions energy: -829.625 where: short stacking energy: -348.587 Base-Backbone interact. energy: -1.248 local terms energy: -375.015267 where: bonds (distance) C4'-P energy: -60.942 bonds (distance) P-C4' energy: -71.565 flat angles C4'-P-C4' energy: -76.803 flat angles P-C4'-P energy: -52.761 tors. eta vs tors. theta energy: -112.945 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: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1161.010197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.010197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.116362 (E_RNA) where: Base-Base interactions energy: -818.458 where: short stacking energy: -348.556 Base-Backbone interact. energy: -0.641 local terms energy: -344.017469 where: bonds (distance) C4'-P energy: -66.695 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -67.056 flat angles P-C4'-P energy: -45.577 tors. eta vs tors. theta energy: -106.363 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1095.287171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.287171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.449162 (E_RNA) where: Base-Base interactions energy: -784.404 where: short stacking energy: -308.094 Base-Backbone interact. energy: -1.007 local terms energy: -311.038493 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -65.606 flat angles P-C4'-P energy: -51.015 tors. eta vs tors. theta energy: -91.925 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -999.853182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.853182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.339120 (E_RNA) where: Base-Base interactions energy: -687.292 where: short stacking energy: -299.188 Base-Backbone interact. energy: -0.918 local terms energy: -313.129152 where: bonds (distance) C4'-P energy: -55.029 bonds (distance) P-C4' energy: -65.137 flat angles C4'-P-C4' energy: -77.342 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -79.298 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -990.541703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.541703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.386352 (E_RNA) where: Base-Base interactions energy: -692.462 where: short stacking energy: -287.766 Base-Backbone interact. energy: 0.460 local terms energy: -299.384513 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -62.360 flat angles C4'-P-C4' energy: -63.464 flat angles P-C4'-P energy: -54.073 tors. eta vs tors. theta energy: -77.363 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: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -967.399297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.399297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.852243 (E_RNA) where: Base-Base interactions energy: -670.198 where: short stacking energy: -279.247 Base-Backbone interact. energy: 1.236 local terms energy: -299.889561 where: bonds (distance) C4'-P energy: -63.941 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -49.365 tors. eta vs tors. theta energy: -77.858 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1305.468053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.468053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.141053 (E_RNA) where: Base-Base interactions energy: -917.839 where: short stacking energy: -380.732 Base-Backbone interact. energy: 0.542 local terms energy: -391.843744 where: bonds (distance) C4'-P energy: -66.170 bonds (distance) P-C4' energy: -75.103 flat angles C4'-P-C4' energy: -81.902 flat angles P-C4'-P energy: -52.571 tors. eta vs tors. theta energy: -116.098 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1313.993047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.993047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.265249 (E_RNA) where: Base-Base interactions energy: -907.775 where: short stacking energy: -381.302 Base-Backbone interact. energy: -2.506 local terms energy: -403.984001 where: bonds (distance) C4'-P energy: -66.041 bonds (distance) P-C4' energy: -74.541 flat angles C4'-P-C4' energy: -86.429 flat angles P-C4'-P energy: -53.678 tors. eta vs tors. theta energy: -123.295 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1252.782642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.782642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.036675 (E_RNA) where: Base-Base interactions energy: -882.335 where: short stacking energy: -348.692 Base-Backbone interact. energy: 0.917 local terms energy: -371.618291 where: bonds (distance) C4'-P energy: -67.419 bonds (distance) P-C4' energy: -69.253 flat angles C4'-P-C4' energy: -83.423 flat angles P-C4'-P energy: -51.373 tors. eta vs tors. theta energy: -100.151 Dist. restrs. and SS energy: 0.254 (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: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1210.851305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.851305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.582502 (E_RNA) where: Base-Base interactions energy: -842.276 where: short stacking energy: -341.483 Base-Backbone interact. energy: -1.572 local terms energy: -367.734785 where: bonds (distance) C4'-P energy: -67.137 bonds (distance) P-C4' energy: -67.166 flat angles C4'-P-C4' energy: -74.226 flat angles P-C4'-P energy: -59.329 tors. eta vs tors. theta energy: -99.877 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1218.310259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.310259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.714238 (E_RNA) where: Base-Base interactions energy: -852.714 where: short stacking energy: -360.258 Base-Backbone interact. energy: -0.004 local terms energy: -365.996117 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -58.413 flat angles C4'-P-C4' energy: -75.700 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -121.664 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1194.782342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.782342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.648881 (E_RNA) where: Base-Base interactions energy: -848.223 where: short stacking energy: -343.162 Base-Backbone interact. energy: -1.455 local terms energy: -345.971300 where: bonds (distance) C4'-P energy: -66.432 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -69.494 flat angles P-C4'-P energy: -49.824 tors. eta vs tors. theta energy: -107.104 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1040.250510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.250510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.654611 (E_RNA) where: Base-Base interactions energy: -740.784 where: short stacking energy: -309.230 Base-Backbone interact. energy: -0.529 local terms energy: -300.341728 where: bonds (distance) C4'-P energy: -60.011 bonds (distance) P-C4' energy: -64.761 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -74.916 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: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1034.103055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.103055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.024048 (E_RNA) where: Base-Base interactions energy: -750.207 where: short stacking energy: -323.949 Base-Backbone interact. energy: -0.792 local terms energy: -284.025080 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -64.321 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -90.577 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -981.410568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.410568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.628726 (E_RNA) where: Base-Base interactions energy: -690.698 where: short stacking energy: -288.567 Base-Backbone interact. energy: -2.425 local terms energy: -289.504897 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -70.991 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -76.233 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: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -989.202960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.202960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.663322 (E_RNA) where: Base-Base interactions energy: -693.973 where: short stacking energy: -269.649 Base-Backbone interact. energy: -1.402 local terms energy: -295.287908 where: bonds (distance) C4'-P energy: -60.182 bonds (distance) P-C4' energy: -63.486 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -77.341 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1329.493659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.493659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.095862 (E_RNA) where: Base-Base interactions energy: -933.436 where: short stacking energy: -369.204 Base-Backbone interact. energy: -1.381 local terms energy: -395.279563 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -82.499 flat angles C4'-P-C4' energy: -84.158 flat angles P-C4'-P energy: -55.627 tors. eta vs tors. theta energy: -119.033 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1287.920225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.920225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.490596 (E_RNA) where: Base-Base interactions energy: -916.799 where: short stacking energy: -363.321 Base-Backbone interact. energy: -0.650 local terms energy: -372.041024 where: bonds (distance) C4'-P energy: -60.466 bonds (distance) P-C4' energy: -71.476 flat angles C4'-P-C4' energy: -77.922 flat angles P-C4'-P energy: -53.700 tors. eta vs tors. theta energy: -108.478 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1275.160364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.160364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.344724 (E_RNA) where: Base-Base interactions energy: -899.749 where: short stacking energy: -373.087 Base-Backbone interact. energy: 1.103 local terms energy: -376.698578 where: bonds (distance) C4'-P energy: -68.108 bonds (distance) P-C4' energy: -70.414 flat angles C4'-P-C4' energy: -76.603 flat angles P-C4'-P energy: -53.303 tors. eta vs tors. theta energy: -108.270 Dist. restrs. and SS energy: 0.184 (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: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1236.112653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.112653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.800837 (E_RNA) where: Base-Base interactions energy: -848.208 where: short stacking energy: -374.548 Base-Backbone interact. energy: -0.416 local terms energy: -389.176260 where: bonds (distance) C4'-P energy: -61.705 bonds (distance) P-C4' energy: -67.504 flat angles C4'-P-C4' energy: -81.257 flat angles P-C4'-P energy: -58.403 tors. eta vs tors. theta energy: -120.307 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1198.698120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.698120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.304014 (E_RNA) where: Base-Base interactions energy: -830.761 where: short stacking energy: -356.030 Base-Backbone interact. energy: -1.119 local terms energy: -367.423705 where: bonds (distance) C4'-P energy: -61.064 bonds (distance) P-C4' energy: -69.979 flat angles C4'-P-C4' energy: -76.802 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -112.181 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1153.741527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.741527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.560416 (E_RNA) where: Base-Base interactions energy: -800.250 where: short stacking energy: -350.083 Base-Backbone interact. energy: -1.205 local terms energy: -353.105695 where: bonds (distance) C4'-P energy: -59.456 bonds (distance) P-C4' energy: -64.212 flat angles C4'-P-C4' energy: -68.316 flat angles P-C4'-P energy: -50.450 tors. eta vs tors. theta energy: -110.672 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1061.822160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.822160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.466307 (E_RNA) where: Base-Base interactions energy: -736.900 where: short stacking energy: -306.613 Base-Backbone interact. energy: 0.847 local terms energy: -327.413614 where: bonds (distance) C4'-P energy: -63.856 bonds (distance) P-C4' energy: -67.073 flat angles C4'-P-C4' energy: -69.952 flat angles P-C4'-P energy: -43.370 tors. eta vs tors. theta energy: -83.164 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1048.200719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.200719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.036999 (E_RNA) where: Base-Base interactions energy: -720.691 where: short stacking energy: -318.725 Base-Backbone interact. energy: -0.393 local terms energy: -327.952772 where: bonds (distance) C4'-P energy: -63.951 bonds (distance) P-C4' energy: -59.913 flat angles C4'-P-C4' energy: -66.527 flat angles P-C4'-P energy: -46.455 tors. eta vs tors. theta energy: -91.106 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: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -977.035784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.035784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.657259 (E_RNA) where: Base-Base interactions energy: -671.079 where: short stacking energy: -273.664 Base-Backbone interact. energy: -1.532 local terms energy: -306.045739 where: bonds (distance) C4'-P energy: -64.444 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -68.473 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -73.926 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: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -941.120961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.120961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.134337 (E_RNA) where: Base-Base interactions energy: -667.389 where: short stacking energy: -275.840 Base-Backbone interact. energy: 0.638 local terms energy: -275.383271 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -71.275 flat angles P-C4'-P energy: -39.122 tors. eta vs tors. theta energy: -78.313 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1330.481041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.481041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.600054 (E_RNA) where: Base-Base interactions energy: -933.352 where: short stacking energy: -378.451 Base-Backbone interact. energy: -0.290 local terms energy: -397.958520 where: bonds (distance) C4'-P energy: -64.574 bonds (distance) P-C4' energy: -72.590 flat angles C4'-P-C4' energy: -84.149 flat angles P-C4'-P energy: -60.626 tors. eta vs tors. theta energy: -116.019 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1290.979073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.979073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.256386 (E_RNA) where: Base-Base interactions energy: -906.776 where: short stacking energy: -373.141 Base-Backbone interact. energy: 0.084 local terms energy: -384.564561 where: bonds (distance) C4'-P energy: -74.722 bonds (distance) P-C4' energy: -66.896 flat angles C4'-P-C4' energy: -80.953 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -113.177 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: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1279.263544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.263544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.118933 (E_RNA) where: Base-Base interactions energy: -881.085 where: short stacking energy: -379.979 Base-Backbone interact. energy: -0.921 local terms energy: -398.113059 where: bonds (distance) C4'-P energy: -64.324 bonds (distance) P-C4' energy: -69.716 flat angles C4'-P-C4' energy: -84.494 flat angles P-C4'-P energy: -56.360 tors. eta vs tors. theta energy: -123.219 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: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1223.288926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.288926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.941272 (E_RNA) where: Base-Base interactions energy: -862.032 where: short stacking energy: -388.613 Base-Backbone interact. energy: -0.683 local terms energy: -361.225426 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -58.589 flat angles C4'-P-C4' energy: -81.028 flat angles P-C4'-P energy: -49.338 tors. eta vs tors. theta energy: -118.883 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1207.660009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.660009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.708807 (E_RNA) where: Base-Base interactions energy: -840.948 where: short stacking energy: -363.388 Base-Backbone interact. energy: 0.659 local terms energy: -368.419747 where: bonds (distance) C4'-P energy: -73.476 bonds (distance) P-C4' energy: -61.271 flat angles C4'-P-C4' energy: -74.920 flat angles P-C4'-P energy: -47.761 tors. eta vs tors. theta energy: -110.991 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1131.664448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.664448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.732456 (E_RNA) where: Base-Base interactions energy: -803.457 where: short stacking energy: -352.893 Base-Backbone interact. energy: -0.121 local terms energy: -329.153946 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -78.566 flat angles P-C4'-P energy: -47.862 tors. eta vs tors. theta energy: -101.857 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1053.268193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.268193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.018008 (E_RNA) where: Base-Base interactions energy: -720.717 where: short stacking energy: -312.514 Base-Backbone interact. energy: -0.400 local terms energy: -333.900621 where: bonds (distance) C4'-P energy: -69.644 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -75.768 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -86.428 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: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1043.750533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.750533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.866524 (E_RNA) where: Base-Base interactions energy: -714.911 where: short stacking energy: -302.498 Base-Backbone interact. energy: -1.096 local terms energy: -328.859049 where: bonds (distance) C4'-P energy: -66.949 bonds (distance) P-C4' energy: -69.987 flat angles C4'-P-C4' energy: -67.621 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -87.626 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: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -983.122985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.122985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.630958 (E_RNA) where: Base-Base interactions energy: -661.921 where: short stacking energy: -284.584 Base-Backbone interact. energy: -0.890 local terms energy: -322.819830 where: bonds (distance) C4'-P energy: -70.753 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -76.953 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -85.570 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: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -919.366528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.366528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.368594 (E_RNA) where: Base-Base interactions energy: -638.687 where: short stacking energy: -263.122 Base-Backbone interact. energy: -1.643 local terms energy: -281.039371 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -58.740 flat angles C4'-P-C4' energy: -62.325 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -74.536 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1331.520927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.520927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.355301 (E_RNA) where: Base-Base interactions energy: -939.365 where: short stacking energy: -401.241 Base-Backbone interact. energy: -0.436 local terms energy: -392.554055 where: bonds (distance) C4'-P energy: -73.197 bonds (distance) P-C4' energy: -63.198 flat angles C4'-P-C4' energy: -79.166 flat angles P-C4'-P energy: -53.867 tors. eta vs tors. theta energy: -123.126 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: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1314.477630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.477630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.029818 (E_RNA) where: Base-Base interactions energy: -924.027 where: short stacking energy: -383.312 Base-Backbone interact. energy: -0.045 local terms energy: -390.958541 where: bonds (distance) C4'-P energy: -69.716 bonds (distance) P-C4' energy: -65.804 flat angles C4'-P-C4' energy: -78.293 flat angles P-C4'-P energy: -55.959 tors. eta vs tors. theta energy: -121.186 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: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1248.714260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.714260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.088151 (E_RNA) where: Base-Base interactions energy: -871.156 where: short stacking energy: -352.802 Base-Backbone interact. energy: -0.399 local terms energy: -378.533664 where: bonds (distance) C4'-P energy: -68.200 bonds (distance) P-C4' energy: -75.271 flat angles C4'-P-C4' energy: -73.092 flat angles P-C4'-P energy: -56.710 tors. eta vs tors. theta energy: -105.261 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: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1235.410811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.410811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.490264 (E_RNA) where: Base-Base interactions energy: -848.277 where: short stacking energy: -357.358 Base-Backbone interact. energy: -1.183 local terms energy: -387.030390 where: bonds (distance) C4'-P energy: -69.738 bonds (distance) P-C4' energy: -69.656 flat angles C4'-P-C4' energy: -78.160 flat angles P-C4'-P energy: -49.344 tors. eta vs tors. theta energy: -120.133 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1211.057777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.057777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.796028 (E_RNA) where: Base-Base interactions energy: -827.139 where: short stacking energy: -345.220 Base-Backbone interact. energy: -1.060 local terms energy: -383.597469 where: bonds (distance) C4'-P energy: -68.849 bonds (distance) P-C4' energy: -74.317 flat angles C4'-P-C4' energy: -77.223 flat angles P-C4'-P energy: -46.893 tors. eta vs tors. theta energy: -116.317 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1127.257703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.257703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.363669 (E_RNA) where: Base-Base interactions energy: -778.976 where: short stacking energy: -326.815 Base-Backbone interact. energy: 0.664 local terms energy: -351.052261 where: bonds (distance) C4'-P energy: -71.294 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -70.588 flat angles P-C4'-P energy: -50.749 tors. eta vs tors. theta energy: -99.999 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1049.088820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.088820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.880117 (E_RNA) where: Base-Base interactions energy: -713.691 where: short stacking energy: -310.956 Base-Backbone interact. energy: 0.220 local terms energy: -337.408928 where: bonds (distance) C4'-P energy: -65.335 bonds (distance) P-C4' energy: -67.358 flat angles C4'-P-C4' energy: -72.314 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -91.382 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: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1037.680628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.680628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.815274 (E_RNA) where: Base-Base interactions energy: -706.698 where: short stacking energy: -292.303 Base-Backbone interact. energy: -0.901 local terms energy: -334.216107 where: bonds (distance) C4'-P energy: -68.866 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -72.208 flat angles P-C4'-P energy: -45.262 tors. eta vs tors. theta energy: -90.385 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1019.343197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.343197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.564347 (E_RNA) where: Base-Base interactions energy: -706.530 where: short stacking energy: -294.638 Base-Backbone interact. energy: -0.755 local terms energy: -313.279328 where: bonds (distance) C4'-P energy: -53.769 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -73.260 flat angles P-C4'-P energy: -43.443 tors. eta vs tors. theta energy: -86.582 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -914.019233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.019233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.241662 (E_RNA) where: Base-Base interactions energy: -638.042 where: short stacking energy: -249.997 Base-Backbone interact. energy: -1.278 local terms energy: -276.922112 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -60.331 flat angles C4'-P-C4' energy: -61.703 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -62.038 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 62769084 moves confirmed later: 71411223 all moves confirmed: 134180307 percent of confirmed moves: 16.772538 current total energy: -1263.369763 recalc. total energy: -1263.369763 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 48394790 moves confirmed later: 52300521 all moves confirmed: 100695311 percent of confirmed moves: 12.586914 current total energy: -1272.698953 recalc. total energy: -1272.698953 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 54775805 moves confirmed later: 60823848 all moves confirmed: 115599653 percent of confirmed moves: 14.449957 current total energy: -1140.157117 recalc. total energy: -1140.157117 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 54620998 moves confirmed later: 60798398 all moves confirmed: 115419396 percent of confirmed moves: 14.427425 current total energy: -1127.773572 recalc. total energy: -1127.773572 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 49300457 moves confirmed later: 53864286 all moves confirmed: 103164743 percent of confirmed moves: 12.895593 current total energy: -1106.786335 recalc. total energy: -1106.786335 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 53517723 moves confirmed later: 58999860 all moves confirmed: 112517583 percent of confirmed moves: 14.064698 current total energy: -1064.557148 recalc. total energy: -1064.557148 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 52372693 moves confirmed later: 57760402 all moves confirmed: 110133095 percent of confirmed moves: 13.766637 current total energy: -965.061951 recalc. total energy: -965.061951 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 65746034 moves confirmed later: 75429961 all moves confirmed: 141175995 percent of confirmed moves: 17.646999 current total energy: -920.622160 recalc. total energy: -920.622160 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 50334202 moves confirmed later: 55197001 all moves confirmed: 105531203 percent of confirmed moves: 13.191400 current total energy: -878.021534 recalc. total energy: -878.021534 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 63593658 moves confirmed later: 72400653 all moves confirmed: 135994311 percent of confirmed moves: 16.999289 current total energy: -815.532927 recalc. total energy: -815.532927 Time of doing 8000000 iterations: 20039.586 seconds